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grogu/Jij_for_Marci_6p45ang/out

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Siesta Version : 5.0.0-beta1-12-gef6c8d366
Architecture : ----
Compiler version: GNU-11.2.1
Compiler flags : -I/scratch/software/packages/intel/mkl/2023.1.0/include -fallow-argument-mismatch;-O3 -march=native
PP flags : ----
Libraries : ----
Parallelisations: MPI
GEMM3M support
NetCDF support
NetCDF-4 support
Runtime information:
* Directory : /project/c_magex/ztajkov/SIESTA/CrBr/monolayer/relax_from_different_starting_points_with_new_psf_4/6.47
* Running on 52 nodes in parallel.
>> Start of run: 22-OCT-2024 7:53:53
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from file CrBr.fdf
reinit: -----------------------------------------------------------------------
reinit: System Name:
reinit: -----------------------------------------------------------------------
reinit: System Label: CrBr3
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Atomic number: 24 Label: Cr
Species number: 2 Atomic number: 35 Label: Br
---- Processing specs for species: Cr
Ground state valence configuration: 4s01 3d05
Reading pseudopotential information in formatted form from:
Cr.psf
---- Processing specs for species: Br
Ground state valence configuration: 4s02 4p05
Reading pseudopotential information in formatted form from:
Br.psf
---- Pseudopotential check for Cr
Pseudopotential generated from a fully relativistic atomic calculation
There are spin-orbit semi-local pseudopotentials available
Pseudized shells:
4s( 2.00) rc: 2.39
4p( 0.00) rc: 2.39
3d( 4.00) rc: 0.53
4f( 0.00) rc: 1.98
Valence configuration for ps generation: (assumed as above)
---- Pseudopotential check for Br
Pseudopotential generated from a fully relativistic atomic calculation
There are spin-orbit semi-local pseudopotentials available
Pseudized shells:
4s( 2.00) rc: 1.93
4p( 5.00) rc: 2.13
4d( 0.00) rc: 1.93
4f( 0.00) rc: 2.48
Valence configuration for ps generation: (assumed as above)
Br: adding empty (pol) shell: 4d
For Cr, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For Br, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
<basis_specs>
===============================================================================
Cr Z= 24 Mass= 51.996 Charge= 0.17977+309
Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=4
i=1 nzeta=2 polorb=0 (4s)
splnorm: 0.15000
vcte: 40.000
rinn: -0.90000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 9.7000 8.0000
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=4
i=1 nzeta=1 polorb=0 (4p)
splnorm: 0.15000
vcte: 40.000
rinn: -0.90000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 14.100
lambdas: 1.0000
L=2 Nsemic=0 Cnfigmx=3
i=1 nzeta=2 polorb=0 (3d)
splnorm: 0.15000
vcte: 40.000
rinn: -0.90000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 7.2000 3.9100
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
Using PAO.SplitTailNorm
atom: Called for Cr (Z = 24)
Maximum radius (at nrval) set to 50.00000 8518
read_vps: Pseudopotential generation method:
read_vps: ATM4.2.7 Troullier-Martins
Valence charge in pseudo generation: 6.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 3.0360
V l=1 = -2*Zval/r beyond r= 3.0360
V l=2 = -2*Zval/r beyond r= 3.0360
V l=3 = -2*Zval/r beyond r= 3.0360
All V_l potentials equal beyond r= 2.3765
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 3.0360
Using small-core scheme (local charge) for Vlocal
VLOCAL_FROM_CHLOCAL: 99.0% of the norm of Vloc inside 7.686 Ry
VLOCAL_FROM_CHLOCAL: 99.9% of the norm of Vloc inside 17.516 Ry
atom: Maximum radius for chlocal: 2.83576
atom: Maximum radius for r*vlocal+2*Zval: 2.62486
KBgen: Kleinman-Bylander projectors:
GHOST: No ghost state for L = 0
l= 0 rc= 3.221123 el= -0.360723 Ekb= 3.612750 kbcos= 0.270232
GHOST: No ghost state for L = 1
j- l= 1 rc= 3.283101 el= -0.105624 Ekb= 1.870739 kbcos= 0.244879
GHOST: No ghost state for L = 1
j+ l= 1 rc= 3.283101 el= -0.103046 Ekb= 1.874881 kbcos= 0.244148
GHOST: No ghost state for L = 2
j- l= 2 rc= 2.864359 el= -0.445699 Ekb=-33.927798 kbcos= -0.473105
GHOST: No ghost state for L = 2
j+ l= 2 rc= 2.867235 el= -0.440561 Ekb=-33.660105 kbcos= -0.472774
GHOST: No ghost state for L = 3
j- l= 3 rc= 3.483240 el= 0.019204 Ekb= -1.645658 kbcos= -0.009771
GHOST: No ghost state for L = 3
j+ l= 3 rc= 3.483240 el= 0.019204 Ekb= -1.632066 kbcos= -0.009801
KBgen: Total number of Kleinman-Bylander projectors: 31
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 4s
Split based on tail norm
izeta = 1
lambda = 1.000000
rc = 9.696831
energy = -0.359834
kinetic = 0.253650
potential(screened) = -0.613485
potential(ionic) = -4.022971
izeta = 2
rmatch = 8.001114
splitnorm = 0.032068
energy = -0.345686
* WARNING: effective split_norm is quite small. Orbitals will be very similar.
kinetic = 0.331427
potential(screened) = -0.677114
potential(ionic) = -4.253186
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 4p
Split based on tail norm
izeta = 1
lambda = 1.000000
rc = 14.099239
energy = -0.103176
kinetic = 0.289684
potential(screened) = -0.392860
potential(ionic) = -3.054812
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 3d
Split based on tail norm
izeta = 1
lambda = 1.000000
rc = 7.209818
energy = -0.442295
kinetic = 10.598770
potential(screened) = -11.041065
potential(ionic) = -16.335126
izeta = 2
rmatch = 3.912895
splitnorm = 0.102107
energy = -0.406240
kinetic = 11.903784
potential(screened) = -12.310024
potential(ionic) = -17.791718
atom: Total number of Sankey-type orbitals: 15
atm_pop: Valence configuration (for local Pseudopot. screening):
4s( 1.00)
4p( 0.00)
3d( 5.00)
Vna: chval, zval: 6.00000 6.00000
Vna: Cut-off radius for the neutral-atom potential: 9.696831
comcore: Pseudo-core radius Rcore= 4.085258
atom: _________________________________________________________________________
<basis_specs>
===============================================================================
Br Z= 35 Mass= 79.904 Charge= 0.17977+309
Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=4
i=1 nzeta=2 polorb=0 (4s)
splnorm: 0.15000
vcte: 40.000
rinn: -0.90000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 5.3100 3.4720
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=4
i=1 nzeta=2 polorb=1 (4p) (to be polarized perturbatively)
splnorm: 0.15000
vcte: 40.000
rinn: -0.90000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 6.9910 4.0330
lambdas: 1.0000 1.0000
L=2 Nsemic=0 Cnfigmx=4
i=1 nzeta=0 polorb=0 (4d) (perturbative polarization orbital) (from 4p)
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
Using PAO.SplitTailNorm
atom: Called for Br (Z = 35)
Maximum radius (at nrval) set to 50.00000 8518
read_vps: Pseudopotential generation method:
read_vps: ATM3.3.2 Troullier-Martins
Valence charge in pseudo generation: 7.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 2.4005
V l=1 = -2*Zval/r beyond r= 2.4005
V l=2 = -2*Zval/r beyond r= 2.4005
V l=3 = -2*Zval/r beyond r= 2.5342
All V_l potentials equal beyond r= 2.4418
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 2.5342
Using small-core scheme (local charge) for Vlocal
VLOCAL_FROM_CHLOCAL: 99.0% of the norm of Vloc inside 7.280 Ry
VLOCAL_FROM_CHLOCAL: 99.9% of the norm of Vloc inside 16.592 Ry
atom: Maximum radius for chlocal: 2.91949
atom: Maximum radius for r*vlocal+2*Zval: 2.70782
KBgen: Kleinman-Bylander projectors:
GHOST: No ghost state for L = 0
l= 0 rc= 2.654003 el= -1.475918 Ekb= 7.230968 kbcos= 0.252972
GHOST: No ghost state for L = 1
j- l= 1 rc= 2.743382 el= -0.602238 Ekb= 3.552777 kbcos= 0.169545
GHOST: No ghost state for L = 1
j+ l= 1 rc= 2.740630 el= -0.565946 Ekb= 3.276800 kbcos= 0.193312
GHOST: No ghost state for L = 2
j- l= 2 rc= 2.867235 el= 0.012924 Ekb= 2.948310 kbcos= 0.019280
GHOST: No ghost state for L = 2
j+ l= 2 rc= 2.864359 el= 0.012924 Ekb= 2.788770 kbcos= 0.021376
GHOST: No ghost state for L = 3
j- l= 3 rc= 3.063539 el= 0.019227 Ekb= -0.938897 kbcos= -0.011786
GHOST: No ghost state for L = 3
j+ l= 3 rc= 3.063539 el= 0.019227 Ekb= -0.930829 kbcos= -0.011819
KBgen: Total number of Kleinman-Bylander projectors: 31
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 4s
Split based on tail norm
izeta = 1
lambda = 1.000000
rc = 5.317222
energy = -1.474692
kinetic = 0.837646
potential(screened) = -2.312338
potential(ionic) = -8.091875
izeta = 2
rmatch = 3.476261
splitnorm = 0.101703
energy = -1.326002
kinetic = 1.303906
potential(screened) = -2.629908
potential(ionic) = -8.660381
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 4p
Split based on tail norm
izeta = 1
lambda = 1.000000
rc = 6.996441
energy = -0.576501
kinetic = 1.330886
potential(screened) = -1.907387
potential(ionic) = -7.194848
izeta = 2
rmatch = 4.032365
splitnorm = 0.171956
energy = -0.439959
kinetic = 1.951058
potential(screened) = -2.391017
potential(ionic) = -8.129899
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 4p
Split based on tail norm
izeta = 1
rc = 6.996441
energy = 0.524398
kinetic = 1.993705
potential(screened) = -1.469307
potential(ionic) = -6.278133
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
4s( 2.00)
4p( 5.00)
4d( 0.00)
Vna: chval, zval: 7.00000 7.00000
Vna: Cut-off radius for the neutral-atom potential: 6.996441
comcore: Pseudo-core radius Rcore= 3.336215
atom: _________________________________________________________________________
prinput: Basis input
PAO.BasisType split
%block ChemicalSpeciesLabel
1 24 Cr # Species index, atomic number, species label
2 35 Br # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
# WARNING: This information might be incomplete!
Cr 3 # Species label, number of l-shells
n=4 0 2 # n, l, Nzeta
9.697 8.001
1.000 1.000
n=4 1 1 # n, l, Nzeta
14.099
1.000
n=3 2 2 # n, l, Nzeta
7.210 3.913
1.000 1.000
Br 2 # Species label, number of l-shells
n=4 0 2 # n, l, Nzeta
5.317 3.476
1.000 1.000
n=4 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.996 4.032
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
Dumping basis to NetCDF file Cr.ion.nc
Dumping basis to NetCDF file Br.ion.nc
coor: Atomic-coordinates input format = Fractional
siesta: WARNING: XV file not found
siesta: Atomic coordinates (Bohr) and species
siesta: 0.00006 -0.00004 -0.00000 1 1
siesta: 6.11320 3.52953 -0.00000 1 2
siesta: 3.98941 0.14903 -2.74032 2 3
siesta: -2.12377 3.38052 -2.74032 2 4
siesta: 4.24762 7.05894 -2.74032 2 5
siesta: 2.12385 3.38047 2.74032 2 6
siesta: 8.23703 0.14898 2.74032 2 7
siesta: -4.24762 7.05904 2.74032 2 8
siesta: System type = slab
initatomlists: Number of atoms, orbitals, and projectors: 8 108 248
coxmol: Writing XMOL coordinates into file CrBr3.xyz
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Spin configuration = spin-orbit+offsite
redata: Number of spin components = 8
redata: Time-Reversal Symmetry = F
redata: Spin spiral = F
redata: Long output = F
redata: Number of Atomic Species = 2
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = Atomic and Orbital charges
redata: Matel table size (NRTAB) = 1024
redata: Mesh Cutoff = 1300.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Min. number of SCF Iter = 0
redata: Max. number of SCF Iter = 350
redata: SCF convergence failure will abort job
redata: SCF mix quantity = Hamiltonian
redata: Mix DM or H after convergence = F
redata: Recompute H after scf cycle = F
redata: Mix DM in first SCF step = T
redata: Write Pulay info on disk = F
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: Require Harris convergence for SCF = F
redata: Harris energy tolerance for SCF = 0.000100 eV
redata: Require DM convergence for SCF = T
redata: DM tolerance for SCF = 0.000100
redata: Require EDM convergence for SCF = F
redata: EDM tolerance for SCF = 0.001000 eV
redata: Require H convergence for SCF = T
redata: Hamiltonian tolerance for SCF = 0.000010 eV
redata: Require (free) Energy convergence for SCF = F
redata: (free) Energy tolerance for SCF = 0.000100 eV
redata: Using DFT-D3 dispersion = F
redata: Using Saved Data (generic) = T
redata: Use continuation files for DM = T
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Electronic Temperature = 10.0000 K
redata: Fix the spin of the system = F
redata: Split SR and SO contributions = F
redata: Max. number of TDED Iter = 1
redata: Number of TDED substeps = 3
redata: Dynamics option = CG coord. optimization
redata: Variable cell = T
redata: Use continuation files for CG = T
redata: Max atomic displ per move = 0.0010 Ang
redata: Maximum number of optimization moves = 1000
redata: Force tolerance = 0.0010 eV/Ang
redata: Stress tolerance = 0.0500 GPa
mix.SCF: Pulay mixing = Pulay
mix.SCF: Variant = stable
mix.SCF: History steps = 8
mix.SCF: Linear mixing weight = 0.200000
mix.SCF: Mixing weight = 0.200000
mix.SCF: SVD condition = 0.1000E-07
mix.SCF: Restart steps = 19
mix.SCF: Restart save steps = 1
mix.SCF: Number of mixing iterations = 19
mix.SCF: Following mixer = Linear-Kick
mix.SCF: Linear mixing = Linear-Kick
mix.SCF: Mixing weight = 0.500000
mix.SCF: Number of mixing iterations = 1
mix.SCF: Following mixer = Pulay
mix.SCF: Spin-component mixing all
redata: Save all siesta data in one NC = F
redata: ***********************************************************************
%block SCF.Mixers
Pulay
Linear-Kick
%endblock SCF.Mixers
%block SCF.Mixer.Pulay
# Mixing method
method pulay
variant stable
# Mixing options
weight 0.2000
weight.linear 0.2000
history 8
restart 19
restart.save 1
# Continuation options
iterations 19
next Linear-Kick
%endblock SCF.Mixer.Pulay
%block SCF.Mixer.Linear-Kick
# Mixing method
method linear
# Mixing options
weight 0.5000
# Continuation options
iterations 1
next Pulay
%endblock SCF.Mixer.Linear-Kick
DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
Size of DM history Fstack: 1
Total number of electrons: 54.000000
Total ionic charge: 54.000000
* ProcessorY, Blocksize: 4 2
* Orbital distribution balance (max,min): 4 2
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
diag: Algorithm = D&C
diag: Parallel over k = T
diag: Use parallel 2D distribution = T
diag: Parallel block-size = 2
diag: Parallel distribution = 4 x 13
diag: Used triangular part = Lower
diag: Absolute tolerance = 0.100E-15
diag: Orthogonalization factor = 0.100E-05
diag: Memory factor = 1.0000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
siesta: Constrain angle gamma (A-B/1-2)
siesta: Constraint (vector): C/3
WARNING: alloc-realloc-dealloc name mismatch
Name: unknown_routine@kpoint_t%k
Size: -24. Bytes
Node: 0
Subsequent mismatches will not be reported
ts: **************************************************************
ts: Save H and S matrices = F
ts: Save DM and EDM matrices = F
ts: Only save the overlap matrix S = F
ts: **************************************************************
************************ Begin: TS CHECKS AND WARNINGS ************************
************************ End: TS CHECKS AND WARNINGS **************************
====================================
Begin CG opt. move = 0
====================================
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.470000 0.000000 0.000000
-3.235000 5.603184 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.470000 6.470000 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1087.5581
<dSpData1D:S at geom step 0
<sparsity:sparsity for geom step 0
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 1
Initializing Density Matrix...
Attempting to read DM from file... Failed...
DM filled with atomic data:
<dSpData2D:DM initialized from atoms
<sparsity:sparsity for geom step 0
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 9>
<dData2D:DM n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { 0.00000 0.00000 18.00000 } 18.00000
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1442.288 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -884.215424
siesta: Eions = 3665.641087
siesta: Ena = 395.628209
siesta: Ekin = 1196.608261
siesta: Enl(+so)= -123.274468
siesta: Eso(nil)= 0.000000
siesta: Edftu = 0.000000
siesta: DEna = 8.561442
siesta: DUscf = 163.488878
siesta: DUext = 0.000000
siesta: Ex = -1681.916167
siesta: Ec = -104.500125
siesta: Exc = -1786.416293
siesta: EbV = 0.000000
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -3547.600134
siesta: Etot = -3811.045057
siesta: FreeEng = -3811.045073
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3547.600134 -3811.045057 -3811.045073 3.491351 0.803202 53.371396
spin moment: {S} , |S| = { -0.00000 -0.00000 5.99996 } 5.99996
timer: Routine,Calls,Time,% = IterSCF 1 8.918 19.20
scf: 2 -3958.831097 -3931.675269 -3931.675269 2.969785 -5.842099 3.100708
spin moment: {S} , |S| = { -0.00000 -0.00000 6.01416 } 6.01416
scf: 3 -3933.516376 -3932.693093 -3932.693093 0.168023 -5.572807 1.950004
spin moment: {S} , |S| = { -0.00000 -0.00000 6.01379 } 6.01379
scf: 4 -3933.335286 -3933.122487 -3933.122487 0.171932 -5.134253 0.642217
spin moment: {S} , |S| = { -0.00000 -0.00000 6.01044 } 6.01044
scf: 5 -3932.974919 -3933.092014 -3933.092014 0.116552 -5.045758 1.190949
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00676 } 6.00676
scf: 6 -3932.856954 -3933.084243 -3933.084243 0.060417 -4.808170 1.228792
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00464 } 6.00464
scf: 7 -3933.183945 -3933.159522 -3933.159522 0.030307 -4.850701 0.229706
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00464 } 6.00464
scf: 8 -3933.146015 -3933.158896 -3933.158896 0.012210 -4.880606 0.264538
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00468 } 6.00468
scf: 9 -3933.165865 -3933.162449 -3933.162449 0.005157 -4.852080 0.044712
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00441 } 6.00441
scf: 10 -3933.162904 -3933.162603 -3933.162603 0.000865 -4.852223 0.021566
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00436 } 6.00436
scf: 11 -3933.162762 -3933.162631 -3933.162631 0.000362 -4.851353 0.005237
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00434 } 6.00434
scf: 12 -3933.162663 -3933.162633 -3933.162633 0.000116 -4.850604 0.000625
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00433 } 6.00433
scf: 13 -3933.162616 -3933.162633 -3933.162633 0.000092 -4.850725 0.000266
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00433 } 6.00433
scf: 14 -3933.162631 -3933.162633 -3933.162633 0.000007 -4.850729 0.000090
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00433 } 6.00433
scf: 15 -3933.162633 -3933.162633 -3933.162633 0.000006 -4.850763 0.000024
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00433 } 6.00433
scf: 16 -3933.162633 -3933.162633 -3933.162633 0.000004 -4.850758 0.000025
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00433 } 6.00433
scf: 17 -3933.162633 -3933.162633 -3933.162633 0.000002 -4.850758 0.000012
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00433 } 6.00433
scf: 18 -3933.162632 -3933.162633 -3933.162633 0.000006 -4.850761 0.000002
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00433 } 6.00433
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000060050
max |H_out - H_in| (eV) : 0.0000016049
SCF cycle converged after 18 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1626
siesta: E_KS - E_eggbox = -3933.1626
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00433 } 6.00433
siesta: Atomic forces (eV/Ang):
1 -0.000356 0.000206 0.000000
2 -0.000143 0.000082 -0.000000
3 -0.113990 0.197972 0.129926
4 -0.114358 -0.198001 0.130176
5 0.228446 0.000189 0.129929
6 0.114059 -0.197935 -0.129929
7 0.114295 0.198038 -0.130176
8 -0.228444 -0.000267 -0.129927
----------------------------------------
Tot -0.000491 0.000284 -0.000000
----------------------------------------
Max 0.228446
Res 0.131455 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.228446 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.23 2.30 1.62 0.00 0.00 0.06
(Free)E + p*V (eV/cell) -3934.5529
Target enthalpy (eV/cell) -3933.1626
siesta: Stress tensor (static) (eV/Ang**3):
0.001390 0.000039 0.000000
0.000039 0.001435 0.000000
0.000000 0.000000 0.001010
siesta: Pressure (static): -2.04818521 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.001390 0.000039 0.000000
0.000039 0.001435 0.000000
0.000000 0.000000 0.001010
siesta: Pressure (total): -2.04818521 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.27014 0.03294 -0.000 -0.000 0.033
1 2 4s 0.84197 0.04507 0.000 0.000 0.045
1 3 4py 0.21453 0.03256 0.000 -0.000 0.033
1 4 4pz 0.21617 0.02681 -0.000 -0.000 0.027
1 5 4px 0.21453 0.03256 -0.000 -0.000 0.033
1 6 3dxy 1.11024 0.67862 0.008 -0.000 0.679
1 7 3dyz 1.01491 0.41964 -0.009 -0.000 0.420
1 8 3dz2 1.17192 0.92791 0.000 0.000 0.928
1 9 3dxz 1.01492 0.41967 0.009 -0.000 0.420
1 10 3dx2-y2 1.11025 0.67862 -0.008 -0.000 0.679
1 11 3dxy -0.15257 0.01268 -0.004 0.000 -0.012
1 12 3dyz -0.17897 0.00657 0.004 -0.000 0.005
1 13 3dz2 -0.09468 0.00965 0.000 0.000 -0.010
1 14 3dxz -0.17898 0.00657 -0.004 -0.000 0.005
1 15 3dx2-y2 -0.15261 0.01273 0.004 0.000 -0.012
1 Total 5.88150 3.27055 -0.000 -0.000 3.271
2 1 4s -0.27013 0.03294 -0.000 -0.000 0.033
2 2 4s 0.84197 0.04508 0.000 0.000 0.045
2 3 4py 0.21453 0.03256 0.000 -0.000 0.033
2 4 4pz 0.21618 0.02681 -0.000 -0.000 0.027
2 5 4px 0.21453 0.03256 -0.000 -0.000 0.033
2 6 3dxy 1.11024 0.67862 0.008 -0.000 0.679
2 7 3dyz 1.01491 0.41964 -0.009 -0.000 0.420
2 8 3dz2 1.17192 0.92791 0.000 0.000 0.928
2 9 3dxz 1.01492 0.41967 0.009 -0.000 0.420
2 10 3dx2-y2 1.11025 0.67862 -0.008 -0.000 0.679
2 11 3dxy -0.15257 0.01269 -0.004 0.000 -0.012
2 12 3dyz -0.17897 0.00657 0.004 -0.000 0.005
2 13 3dz2 -0.09468 0.00965 0.000 0.000 -0.010
2 14 3dxz -0.17898 0.00656 -0.004 -0.000 0.005
2 15 3dx2-y2 -0.15261 0.01273 0.004 0.000 -0.012
2 Total 5.88150 3.27055 -0.000 -0.000 3.271
----------------------------------------------------------------
Total 11.76301 6.54110 -0.000 -0.000 6.541
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87699 0.01155 0.000 -0.000 -0.012
3 2 4s 0.04180 0.00519 -0.000 0.000 0.005
3 3 4py 1.70625 0.00683 0.000 0.004 -0.005
3 4 4pz 1.70988 0.02265 0.003 -0.005 -0.022
3 5 4px 1.50823 0.05688 -0.003 0.000 -0.057
3 6 4py 0.03187 0.00521 0.000 -0.001 -0.005
3 7 4pz 0.01006 0.00706 -0.001 0.001 -0.007
3 8 4px 0.10241 0.00276 0.001 -0.000 0.003
3 9 4Pdxy 0.01173 0.00238 -0.000 0.000 0.002
3 10 4Pdyz 0.00865 0.00130 0.000 -0.000 0.001
3 11 4Pdz2 0.01119 0.00233 0.000 -0.000 0.002
3 12 4Pdxz 0.00922 0.00183 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01120 0.00242 -0.000 0.000 0.002
3 Total 7.03949 0.08946 0.000 -0.000 -0.089
4 1 4s 1.87699 0.01155 0.000 0.000 -0.012
4 2 4s 0.04179 0.00519 -0.000 -0.000 0.005
4 3 4py 1.70629 0.00683 0.000 -0.004 -0.005
4 4 4pz 1.70992 0.02265 0.003 0.005 -0.022
4 5 4px 1.50827 0.05689 -0.003 -0.000 -0.057
4 6 4py 0.03185 0.00521 0.000 0.001 -0.005
4 7 4pz 0.01004 0.00706 -0.001 -0.001 -0.007
4 8 4px 0.10239 0.00277 0.001 0.000 0.003
4 9 4Pdxy 0.01173 0.00238 -0.000 -0.000 0.002
4 10 4Pdyz 0.00864 0.00130 0.000 0.000 0.001
4 11 4Pdz2 0.01118 0.00233 0.000 0.000 0.002
4 12 4Pdxz 0.00922 0.00183 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01120 0.00242 -0.000 -0.000 0.002
4 Total 7.03952 0.08946 0.000 0.000 -0.089
5 1 4s 1.87699 0.01155 -0.000 0.000 -0.012
5 2 4s 0.04180 0.00519 0.000 -0.000 0.005
5 3 4py 1.40921 0.08261 0.000 0.000 -0.083
5 4 4pz 1.70988 0.02265 -0.006 -0.000 -0.022
5 5 4px 1.80528 0.02112 0.005 0.000 0.021
5 6 4py 0.13768 0.00662 -0.000 -0.000 0.007
5 7 4pz 0.01006 0.00706 0.001 -0.000 -0.007
5 8 4px -0.00340 0.00910 -0.001 -0.000 -0.009
5 9 4Pdxy 0.01093 0.00244 -0.000 0.000 0.002
5 10 4Pdyz 0.00951 0.00210 -0.000 -0.000 0.002
5 11 4Pdz2 0.01119 0.00233 -0.000 -0.000 0.002
5 12 4Pdxz 0.00836 0.00103 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01199 0.00236 0.000 -0.000 0.002
5 Total 7.03949 0.08946 -0.000 0.000 -0.089
6 1 4s 1.87699 0.01155 0.000 -0.000 -0.012
6 2 4s 0.04180 0.00519 -0.000 0.000 0.005
6 3 4py 1.70625 0.00683 0.000 0.004 -0.005
6 4 4pz 1.70988 0.02265 0.003 -0.005 -0.022
6 5 4px 1.50823 0.05688 -0.003 0.000 -0.057
6 6 4py 0.03187 0.00521 0.000 -0.001 -0.005
6 7 4pz 0.01006 0.00706 -0.001 0.001 -0.007
6 8 4px 0.10241 0.00276 0.001 -0.000 0.003
6 9 4Pdxy 0.01173 0.00238 -0.000 0.000 0.002
6 10 4Pdyz 0.00865 0.00130 0.000 -0.000 0.001
6 11 4Pdz2 0.01119 0.00233 0.000 -0.000 0.002
6 12 4Pdxz 0.00922 0.00183 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01120 0.00242 -0.000 0.000 0.002
6 Total 7.03949 0.08946 0.000 -0.000 -0.089
7 1 4s 1.87699 0.01155 0.000 0.000 -0.012
7 2 4s 0.04179 0.00519 -0.000 -0.000 0.005
7 3 4py 1.70629 0.00683 0.000 -0.004 -0.005
7 4 4pz 1.70992 0.02265 0.003 0.005 -0.022
7 5 4px 1.50827 0.05689 -0.003 -0.000 -0.057
7 6 4py 0.03185 0.00521 0.000 0.001 -0.005
7 7 4pz 0.01004 0.00706 -0.001 -0.001 -0.007
7 8 4px 0.10239 0.00277 0.001 0.000 0.003
7 9 4Pdxy 0.01173 0.00238 -0.000 -0.000 0.002
7 10 4Pdyz 0.00864 0.00130 0.000 0.000 0.001
7 11 4Pdz2 0.01118 0.00233 0.000 0.000 0.002
7 12 4Pdxz 0.00922 0.00183 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01120 0.00242 -0.000 -0.000 0.002
7 Total 7.03952 0.08946 0.000 0.000 -0.089
8 1 4s 1.87699 0.01155 -0.000 0.000 -0.012
8 2 4s 0.04180 0.00519 0.000 -0.000 0.005
8 3 4py 1.40921 0.08261 0.000 0.000 -0.083
8 4 4pz 1.70988 0.02265 -0.006 -0.000 -0.022
8 5 4px 1.80528 0.02112 0.005 0.000 0.021
8 6 4py 0.13768 0.00662 -0.000 0.000 0.007
8 7 4pz 0.01006 0.00706 0.001 -0.000 -0.007
8 8 4px -0.00340 0.00910 -0.001 -0.000 -0.009
8 9 4Pdxy 0.01093 0.00244 -0.000 0.000 0.002
8 10 4Pdyz 0.00951 0.00210 -0.000 -0.000 0.002
8 11 4Pdz2 0.01119 0.00233 -0.000 -0.000 0.002
8 12 4Pdxz 0.00836 0.00103 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01199 0.00236 0.000 -0.000 0.002
8 Total 7.03949 0.08946 -0.000 0.000 -0.089
----------------------------------------------------------------
Total 54.00000 6.00433 -0.000 -0.000 6.004
cgvc: No target stress found, assuming hydrostatic MD.TargetPressure.
cgvc: Target stress (kBar)
cgvc: -0.000 0.000 0.000
cgvc: 0.000 -0.000 0.000
cgvc: 0.000 0.000 -0.000
cgvc: WARNING: CG file not found
====================================
Begin CG opt. move = 1
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.469488 0.000000 0.000000
-3.234744 5.602741 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.469488 6.469488 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1087.3860
<dSpData1D:S at geom step 1
<sparsity:sparsity for geom step 1
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 2
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 1
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00412 } 6.00412
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1442.517 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.157406 -3933.163406 -3933.163406 0.000422 -4.848942 0.001045
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00432 } 6.00432
scf: 2 -3933.163360 -3933.163404 -3933.163404 0.000090 -4.848999 0.006397
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00432 } 6.00432
scf: 3 -3933.163442 -3933.163406 -3933.163406 0.000077 -4.848935 0.000238
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00432 } 6.00432
scf: 4 -3933.163407 -3933.163406 -3933.163406 0.000018 -4.848900 0.000172
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00432 } 6.00432
scf: 5 -3933.163408 -3933.163406 -3933.163406 0.000012 -4.848841 0.000066
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00432 } 6.00432
scf: 6 -3933.163407 -3933.163406 -3933.163406 0.000003 -4.848835 0.000040
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00432 } 6.00432
scf: 7 -3933.163407 -3933.163406 -3933.163406 0.000002 -4.848831 0.000007
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00432 } 6.00432
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000021714
max |H_out - H_in| (eV) : 0.0000066683
SCF cycle converged after 7 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1634
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00432 } 6.00432
siesta: Atomic forces (eV/Ang):
1 -0.000892 0.000515 0.000000
2 0.000401 -0.000232 -0.000000
3 -0.112125 0.196195 0.127381
4 -0.113592 -0.196671 0.128264
5 0.225972 0.000921 0.127383
6 0.112188 -0.196158 -0.127383
7 0.113526 0.196709 -0.128264
8 -0.225972 -0.000995 -0.127382
----------------------------------------
Tot -0.000493 0.000285 -0.000001
----------------------------------------
Max 0.225972
Res 0.129941 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.225972 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.19 2.27 1.59 0.00 0.00 0.06
(Free)E + p*V (eV/cell) -3934.5321
Target enthalpy (eV/cell) -3933.1634
siesta: Stress tensor (static) (eV/Ang**3):
0.001369 0.000040 0.000000
0.000040 0.001416 0.000001
0.000000 0.000001 0.000992
siesta: Pressure (static): -2.01668991 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.001369 0.000040 0.000000
0.000040 0.001416 0.000001
0.000000 0.000001 0.000992
siesta: Pressure (total): -2.01668991 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.27003 0.03291 -0.000 -0.000 0.033
1 2 4s 0.84208 0.04506 0.000 0.000 0.045
1 3 4py 0.21450 0.03256 0.000 -0.000 0.033
1 4 4pz 0.21618 0.02680 -0.000 -0.000 0.027
1 5 4px 0.21450 0.03256 -0.000 0.000 0.033
1 6 3dxy 1.11044 0.67866 0.008 -0.000 0.679
1 7 3dyz 1.01499 0.41955 -0.009 -0.000 0.419
1 8 3dz2 1.17221 0.92803 0.000 0.000 0.928
1 9 3dxz 1.01500 0.41958 0.009 0.000 0.419
1 10 3dx2-y2 1.11042 0.67864 -0.008 -0.000 0.679
1 11 3dxy -0.15271 0.01278 -0.004 0.000 -0.012
1 12 3dyz -0.17902 0.00655 0.004 -0.000 0.005
1 13 3dz2 -0.09493 0.00983 -0.000 -0.000 -0.010
1 14 3dxz -0.17901 0.00655 -0.004 -0.000 0.005
1 15 3dx2-y2 -0.15275 0.01282 0.004 0.000 -0.012
1 Total 5.88188 3.27005 -0.000 -0.000 3.270
2 1 4s -0.27002 0.03291 -0.000 -0.000 0.033
2 2 4s 0.84208 0.04506 0.000 0.000 0.045
2 3 4py 0.21450 0.03256 0.000 -0.000 0.033
2 4 4pz 0.21618 0.02680 -0.000 -0.000 0.027
2 5 4px 0.21450 0.03256 -0.000 0.000 0.033
2 6 3dxy 1.11044 0.67866 0.008 -0.000 0.679
2 7 3dyz 1.01498 0.41955 -0.009 -0.000 0.419
2 8 3dz2 1.17221 0.92803 0.000 0.000 0.928
2 9 3dxz 1.01500 0.41959 0.009 0.000 0.419
2 10 3dx2-y2 1.11042 0.67864 -0.008 -0.000 0.679
2 11 3dxy -0.15271 0.01278 -0.004 0.000 -0.012
2 12 3dyz -0.17902 0.00655 0.004 -0.000 0.005
2 13 3dz2 -0.09492 0.00983 -0.000 -0.000 -0.010
2 14 3dxz -0.17901 0.00655 -0.004 -0.000 0.005
2 15 3dx2-y2 -0.15275 0.01282 0.004 0.000 -0.012
2 Total 5.88188 3.27006 -0.000 -0.000 3.270
----------------------------------------------------------------
Total 11.76376 6.54011 -0.000 -0.000 6.540
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87693 0.01155 0.000 -0.000 -0.012
3 2 4s 0.04181 0.00518 -0.000 0.000 0.005
3 3 4py 1.70622 0.00676 0.000 0.004 -0.005
3 4 4pz 1.70977 0.02261 0.003 -0.005 -0.022
3 5 4px 1.50807 0.05679 -0.003 0.000 -0.057
3 6 4py 0.03189 0.00523 0.000 -0.001 -0.005
3 7 4pz 0.01012 0.00708 -0.001 0.001 -0.007
3 8 4px 0.10251 0.00273 0.001 -0.000 0.003
3 9 4Pdxy 0.01174 0.00238 -0.000 0.000 0.002
3 10 4Pdyz 0.00865 0.00130 0.000 -0.000 0.001
3 11 4Pdz2 0.01120 0.00233 0.000 -0.000 0.002
3 12 4Pdxz 0.00923 0.00184 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01120 0.00242 -0.000 0.000 0.002
3 Total 7.03935 0.08930 0.000 -0.000 -0.089
4 1 4s 1.87693 0.01155 0.000 0.000 -0.012
4 2 4s 0.04181 0.00519 -0.000 -0.000 0.005
4 3 4py 1.70624 0.00677 0.000 -0.004 -0.005
4 4 4pz 1.70987 0.02260 0.003 0.005 -0.022
4 5 4px 1.50817 0.05681 -0.003 -0.000 -0.057
4 6 4py 0.03188 0.00522 0.000 0.001 -0.005
4 7 4pz 0.01007 0.00707 -0.001 -0.001 -0.007
4 8 4px 0.10244 0.00275 0.001 0.000 0.003
4 9 4Pdxy 0.01174 0.00238 -0.000 -0.000 0.002
4 10 4Pdyz 0.00865 0.00130 0.000 0.000 0.001
4 11 4Pdz2 0.01119 0.00233 0.000 0.000 0.002
4 12 4Pdxz 0.00922 0.00184 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01120 0.00242 -0.000 -0.000 0.002
4 Total 7.03942 0.08930 0.000 0.000 -0.089
5 1 4s 1.87693 0.01155 -0.000 0.000 -0.012
5 2 4s 0.04181 0.00518 0.000 -0.000 0.005
5 3 4py 1.40901 0.08253 0.000 0.000 -0.083
5 4 4pz 1.70977 0.02261 -0.006 -0.000 -0.022
5 5 4px 1.80527 0.02121 0.005 0.000 0.021
5 6 4py 0.13779 0.00659 -0.000 -0.000 0.007
5 7 4pz 0.01012 0.00707 0.001 -0.000 -0.007
5 8 4px -0.00338 0.00913 -0.001 -0.000 -0.009
5 9 4Pdxy 0.01094 0.00244 -0.000 0.000 0.002
5 10 4Pdyz 0.00951 0.00210 -0.000 -0.000 0.002
5 11 4Pdz2 0.01120 0.00233 -0.000 -0.000 0.002
5 12 4Pdxz 0.00836 0.00103 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01201 0.00237 0.000 -0.000 0.002
5 Total 7.03935 0.08930 -0.000 0.000 -0.089
6 1 4s 1.87693 0.01155 0.000 -0.000 -0.012
6 2 4s 0.04181 0.00518 -0.000 0.000 0.005
6 3 4py 1.70622 0.00676 0.000 0.004 -0.005
6 4 4pz 1.70977 0.02261 0.003 -0.005 -0.022
6 5 4px 1.50807 0.05679 -0.003 0.000 -0.057
6 6 4py 0.03189 0.00523 0.000 -0.001 -0.005
6 7 4pz 0.01012 0.00707 -0.001 0.001 -0.007
6 8 4px 0.10251 0.00273 0.001 -0.000 0.003
6 9 4Pdxy 0.01174 0.00238 -0.000 0.000 0.002
6 10 4Pdyz 0.00865 0.00130 0.000 -0.000 0.001
6 11 4Pdz2 0.01120 0.00233 0.000 -0.000 0.002
6 12 4Pdxz 0.00923 0.00184 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01120 0.00242 -0.000 0.000 0.002
6 Total 7.03935 0.08930 0.000 -0.000 -0.089
7 1 4s 1.87693 0.01155 0.000 0.000 -0.012
7 2 4s 0.04181 0.00519 -0.000 -0.000 0.005
7 3 4py 1.70624 0.00677 0.000 -0.004 -0.005
7 4 4pz 1.70987 0.02260 0.003 0.005 -0.022
7 5 4px 1.50817 0.05681 -0.003 -0.000 -0.057
7 6 4py 0.03188 0.00522 0.000 0.001 -0.005
7 7 4pz 0.01007 0.00707 -0.001 -0.001 -0.007
7 8 4px 0.10244 0.00275 0.001 0.000 0.003
7 9 4Pdxy 0.01174 0.00238 -0.000 -0.000 0.002
7 10 4Pdyz 0.00865 0.00130 0.000 0.000 0.001
7 11 4Pdz2 0.01119 0.00233 0.000 0.000 0.002
7 12 4Pdxz 0.00922 0.00184 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01120 0.00242 -0.000 -0.000 0.002
7 Total 7.03942 0.08930 0.000 0.000 -0.089
8 1 4s 1.87693 0.01155 -0.000 0.000 -0.012
8 2 4s 0.04181 0.00518 0.000 -0.000 0.005
8 3 4py 1.40901 0.08253 0.000 0.000 -0.083
8 4 4pz 1.70977 0.02261 -0.006 -0.000 -0.022
8 5 4px 1.80527 0.02121 0.005 0.000 0.021
8 6 4py 0.13779 0.00659 -0.000 0.000 0.007
8 7 4pz 0.01012 0.00708 0.001 -0.000 -0.007
8 8 4px -0.00338 0.00913 -0.001 -0.000 -0.009
8 9 4Pdxy 0.01094 0.00244 -0.000 0.000 0.002
8 10 4Pdyz 0.00951 0.00210 -0.000 -0.000 0.002
8 11 4Pdz2 0.01120 0.00233 -0.000 -0.000 0.002
8 12 4Pdxz 0.00836 0.00103 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01201 0.00237 0.000 -0.000 0.002
8 Total 7.03935 0.08930 -0.000 0.000 -0.089
----------------------------------------------------------------
Total 54.00000 6.00432 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 2
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.468669 0.000000 0.000000
-3.234335 5.602032 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.468669 6.468669 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1087.1108
<dSpData1D:S at geom step 2
<sparsity:sparsity for geom step 2
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 3
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 2
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00398 } 6.00398
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1442.882 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.155007 -3933.164622 -3933.164622 0.000676 -4.845734 0.001659
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00430 } 6.00430
scf: 2 -3933.164544 -3933.164617 -3933.164617 0.000142 -4.846327 0.010130
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00430 } 6.00430
scf: 3 -3933.164678 -3933.164623 -3933.164623 0.000120 -4.845723 0.000380
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00430 } 6.00430
scf: 4 -3933.164624 -3933.164623 -3933.164623 0.000029 -4.845667 0.000277
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00430 } 6.00430
scf: 5 -3933.164625 -3933.164623 -3933.164623 0.000020 -4.845571 0.000110
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00430 } 6.00430
scf: 6 -3933.164623 -3933.164623 -3933.164623 0.000004 -4.845562 0.000076
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00430 } 6.00430
scf: 7 -3933.164623 -3933.164623 -3933.164623 0.000002 -4.845560 0.000052
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00430 } 6.00430
scf: 8 -3933.164623 -3933.164623 -3933.164623 0.000003 -4.845556 0.000006
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00430 } 6.00430
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000026828
max |H_out - H_in| (eV) : 0.0000062779
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1646
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00430 } 6.00430
siesta: Atomic forces (eV/Ang):
1 -0.001753 0.001012 0.000000
2 0.001276 -0.000737 -0.000000
3 -0.109134 0.193353 0.123300
4 -0.112363 -0.194542 0.125197
5 0.222012 0.002095 0.123299
6 0.109192 -0.193315 -0.123300
7 0.112297 0.194580 -0.125198
8 -0.222016 -0.002164 -0.123300
----------------------------------------
Tot -0.000489 0.000282 -0.000001
----------------------------------------
Max 0.222016
Res 0.127523 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.222016 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.14 2.22 1.54 0.00 0.00 0.07
(Free)E + p*V (eV/cell) -3934.4987
Target enthalpy (eV/cell) -3933.1646
siesta: Stress tensor (static) (eV/Ang**3):
0.001335 0.000043 0.000001
0.000043 0.001385 0.000002
0.000001 0.000002 0.000962
siesta: Pressure (static): -1.96617219 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.001335 0.000043 0.000001
0.000043 0.001385 0.000002
0.000001 0.000002 0.000962
siesta: Pressure (total): -1.96617219 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26985 0.03287 -0.000 -0.000 0.033
1 2 4s 0.84226 0.04503 0.000 0.000 0.045
1 3 4py 0.21445 0.03256 0.000 -0.000 0.033
1 4 4pz 0.21618 0.02678 -0.000 -0.000 0.027
1 5 4px 0.21446 0.03255 -0.000 0.000 0.033
1 6 3dxy 1.11074 0.67872 0.008 -0.000 0.679
1 7 3dyz 1.01511 0.41939 -0.009 -0.000 0.419
1 8 3dz2 1.17268 0.92821 0.000 0.000 0.928
1 9 3dxz 1.01512 0.41945 0.009 0.000 0.419
1 10 3dx2-y2 1.11070 0.67867 -0.008 -0.000 0.679
1 11 3dxy -0.15294 0.01293 -0.004 0.000 -0.012
1 12 3dyz -0.17910 0.00651 0.004 -0.000 0.005
1 13 3dz2 -0.09532 0.01011 -0.000 -0.000 -0.010
1 14 3dxz -0.17906 0.00653 -0.004 -0.000 0.005
1 15 3dx2-y2 -0.15297 0.01298 0.004 0.000 -0.012
1 Total 5.88248 3.26926 -0.000 -0.000 3.269
2 1 4s -0.26984 0.03287 -0.000 -0.000 0.033
2 2 4s 0.84226 0.04503 0.000 0.000 0.045
2 3 4py 0.21445 0.03256 0.000 -0.000 0.033
2 4 4pz 0.21619 0.02678 -0.000 -0.000 0.027
2 5 4px 0.21446 0.03255 -0.000 0.000 0.033
2 6 3dxy 1.11074 0.67872 0.008 -0.000 0.679
2 7 3dyz 1.01511 0.41940 -0.009 -0.000 0.419
2 8 3dz2 1.17268 0.92821 0.000 0.000 0.928
2 9 3dxz 1.01512 0.41945 0.009 0.000 0.419
2 10 3dx2-y2 1.11070 0.67867 -0.008 -0.000 0.679
2 11 3dxy -0.15294 0.01293 -0.004 0.000 -0.012
2 12 3dyz -0.17910 0.00651 0.004 -0.000 0.005
2 13 3dz2 -0.09532 0.01011 -0.000 -0.000 -0.010
2 14 3dxz -0.17906 0.00653 -0.004 -0.000 0.005
2 15 3dx2-y2 -0.15297 0.01298 0.004 0.000 -0.012
2 Total 5.88248 3.26927 -0.000 -0.000 3.269
----------------------------------------------------------------
Total 11.76496 6.53853 -0.000 -0.000 6.539
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87683 0.01155 0.000 -0.000 -0.012
3 2 4s 0.04184 0.00518 -0.000 0.000 0.005
3 3 4py 1.70617 0.00665 0.000 0.004 -0.005
3 4 4pz 1.70959 0.02254 0.003 -0.005 -0.022
3 5 4px 1.50780 0.05666 -0.003 0.000 -0.057
3 6 4py 0.03193 0.00526 0.000 -0.001 -0.005
3 7 4pz 0.01021 0.00710 -0.001 0.001 -0.007
3 8 4px 0.10267 0.00269 0.001 -0.000 0.003
3 9 4Pdxy 0.01176 0.00239 -0.000 0.000 0.002
3 10 4Pdyz 0.00866 0.00130 0.000 -0.000 0.001
3 11 4Pdz2 0.01122 0.00234 0.000 -0.000 0.002
3 12 4Pdxz 0.00923 0.00184 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01122 0.00243 -0.000 0.000 0.002
3 Total 7.03912 0.08904 0.000 -0.000 -0.089
4 1 4s 1.87684 0.01155 0.000 0.000 -0.012
4 2 4s 0.04184 0.00518 -0.000 -0.000 0.005
4 3 4py 1.70616 0.00667 0.000 -0.004 -0.005
4 4 4pz 1.70979 0.02250 0.003 0.005 -0.022
4 5 4px 1.50803 0.05670 -0.003 -0.000 -0.057
4 6 4py 0.03192 0.00525 0.000 0.001 -0.005
4 7 4pz 0.01013 0.00709 -0.001 -0.001 -0.007
4 8 4px 0.10252 0.00272 0.001 0.000 0.003
4 9 4Pdxy 0.01175 0.00239 -0.000 -0.000 0.002
4 10 4Pdyz 0.00865 0.00130 0.000 0.000 0.001
4 11 4Pdz2 0.01121 0.00234 0.000 0.000 0.002
4 12 4Pdxz 0.00923 0.00184 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01121 0.00242 -0.000 -0.000 0.002
4 Total 7.03927 0.08903 0.000 0.000 -0.089
5 1 4s 1.87683 0.01155 -0.000 0.000 -0.012
5 2 4s 0.04184 0.00518 0.000 -0.000 0.005
5 3 4py 1.40870 0.08241 0.000 0.000 -0.082
5 4 4pz 1.70959 0.02254 -0.006 -0.000 -0.022
5 5 4px 1.80527 0.02136 0.005 0.000 0.021
5 6 4py 0.13797 0.00655 -0.000 0.000 0.007
5 7 4pz 0.01021 0.00710 0.001 -0.000 -0.007
5 8 4px -0.00336 0.00916 -0.001 -0.000 -0.009
5 9 4Pdxy 0.01095 0.00245 -0.000 0.000 0.002
5 10 4Pdyz 0.00952 0.00211 -0.000 -0.000 0.002
5 11 4Pdz2 0.01122 0.00234 -0.000 -0.000 0.002
5 12 4Pdxz 0.00837 0.00104 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01202 0.00237 0.000 -0.000 0.002
5 Total 7.03912 0.08904 -0.000 0.000 -0.089
6 1 4s 1.87683 0.01155 0.000 -0.000 -0.012
6 2 4s 0.04184 0.00518 -0.000 0.000 0.005
6 3 4py 1.70617 0.00665 0.000 0.004 -0.005
6 4 4pz 1.70959 0.02254 0.003 -0.005 -0.022
6 5 4px 1.50780 0.05666 -0.003 0.000 -0.057
6 6 4py 0.03193 0.00526 0.000 -0.001 -0.005
6 7 4pz 0.01021 0.00710 -0.001 0.001 -0.007
6 8 4px 0.10267 0.00269 0.001 -0.000 0.003
6 9 4Pdxy 0.01176 0.00239 -0.000 0.000 0.002
6 10 4Pdyz 0.00866 0.00130 0.000 -0.000 0.001
6 11 4Pdz2 0.01122 0.00234 0.000 -0.000 0.002
6 12 4Pdxz 0.00923 0.00184 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01122 0.00243 -0.000 0.000 0.002
6 Total 7.03912 0.08904 0.000 -0.000 -0.089
7 1 4s 1.87684 0.01155 0.000 0.000 -0.012
7 2 4s 0.04184 0.00518 -0.000 -0.000 0.005
7 3 4py 1.70616 0.00667 0.000 -0.004 -0.005
7 4 4pz 1.70979 0.02250 0.003 0.005 -0.022
7 5 4px 1.50803 0.05670 -0.003 -0.000 -0.057
7 6 4py 0.03192 0.00525 0.000 0.001 -0.005
7 7 4pz 0.01013 0.00709 -0.001 -0.001 -0.007
7 8 4px 0.10252 0.00272 0.001 0.000 0.003
7 9 4Pdxy 0.01175 0.00239 -0.000 -0.000 0.002
7 10 4Pdyz 0.00865 0.00130 0.000 0.000 0.001
7 11 4Pdz2 0.01121 0.00234 0.000 0.000 0.002
7 12 4Pdxz 0.00923 0.00184 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01121 0.00242 -0.000 -0.000 0.002
7 Total 7.03927 0.08903 0.000 0.000 -0.089
8 1 4s 1.87683 0.01155 -0.000 0.000 -0.012
8 2 4s 0.04184 0.00518 0.000 -0.000 0.005
8 3 4py 1.40870 0.08241 0.000 0.000 -0.082
8 4 4pz 1.70959 0.02254 -0.006 -0.000 -0.022
8 5 4px 1.80527 0.02136 0.005 0.000 0.021
8 6 4py 0.13797 0.00655 -0.000 -0.000 0.007
8 7 4pz 0.01021 0.00710 0.001 -0.000 -0.007
8 8 4px -0.00336 0.00916 -0.001 -0.000 -0.009
8 9 4Pdxy 0.01095 0.00245 -0.000 0.000 0.002
8 10 4Pdyz 0.00952 0.00211 -0.000 -0.000 0.002
8 11 4Pdz2 0.01122 0.00234 -0.000 -0.000 0.002
8 12 4Pdxz 0.00837 0.00104 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01202 0.00237 0.000 -0.000 0.002
8 Total 7.03912 0.08904 -0.000 0.000 -0.089
----------------------------------------------------------------
Total 54.00000 6.00430 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 3
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.467375 0.000000 0.000000
-3.233688 5.600911 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.467375 6.467375 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1086.6759
<dSpData1D:S at geom step 3
<sparsity:sparsity for geom step 3
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 4
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 3
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00376 } 6.00376
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1443.459 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.151260 -3933.166490 -3933.166490 0.001069 -4.840780 0.002578
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00427 } 6.00427
scf: 2 -3933.166355 -3933.166478 -3933.166478 0.000222 -4.841926 0.015725
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00427 } 6.00427
scf: 3 -3933.166578 -3933.166491 -3933.166491 0.000184 -4.840761 0.000598
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00427 } 6.00427
scf: 4 -3933.166494 -3933.166491 -3933.166491 0.000045 -4.840672 0.000436
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00427 } 6.00427
scf: 5 -3933.166495 -3933.166491 -3933.166491 0.000031 -4.840522 0.000170
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00426 } 6.00426
scf: 6 -3933.166492 -3933.166491 -3933.166491 0.000007 -4.840507 0.000102
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00426 } 6.00426
scf: 7 -3933.166492 -3933.166491 -3933.166491 0.000004 -4.840500 0.000045
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00426 } 6.00426
scf: 8 -3933.166491 -3933.166491 -3933.166491 0.000002 -4.840498 0.000011
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00426 } 6.00426
scf: 9 -3933.166491 -3933.166491 -3933.166491 0.000001 -4.840498 0.000006
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00426 } 6.00426
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000011842
max |H_out - H_in| (eV) : 0.0000055700
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1665
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00426 } 6.00426
siesta: Atomic forces (eV/Ang):
1 -0.003130 0.001807 0.000000
2 0.002670 -0.001542 -0.000000
3 -0.104392 0.188854 0.116832
4 -0.110419 -0.191171 0.120344
5 0.215738 0.003961 0.116827
6 0.104439 -0.188815 -0.116827
7 0.110349 0.191211 -0.120345
8 -0.215748 -0.004021 -0.116832
----------------------------------------
Tot -0.000494 0.000285 -0.000001
----------------------------------------
Max 0.215748
Res 0.123711 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.215748 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.05 2.14 1.47 0.01 0.00 0.07
(Free)E + p*V (eV/cell) -3934.4458
Target enthalpy (eV/cell) -3933.1665
siesta: Stress tensor (static) (eV/Ang**3):
0.001282 0.000047 0.000002
0.000047 0.001336 0.000004
0.000002 0.000004 0.000914
siesta: Pressure (static): -1.88615569 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.001282 0.000047 0.000002
0.000047 0.001336 0.000004
0.000002 0.000004 0.000914
siesta: Pressure (total): -1.88615569 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26957 0.03280 -0.000 -0.000 0.033
1 2 4s 0.84255 0.04498 0.000 0.000 0.045
1 3 4py 0.21438 0.03255 0.000 -0.000 0.033
1 4 4pz 0.21619 0.02676 -0.000 -0.000 0.027
1 5 4px 0.21440 0.03254 -0.000 0.000 0.033
1 6 3dxy 1.11123 0.67881 0.008 -0.000 0.679
1 7 3dyz 1.01531 0.41915 -0.009 -0.000 0.419
1 8 3dz2 1.17342 0.92849 0.000 0.000 0.928
1 9 3dxz 1.01531 0.41923 0.009 0.000 0.419
1 10 3dx2-y2 1.11114 0.67872 -0.008 -0.000 0.679
1 11 3dxy -0.15329 0.01317 -0.004 0.000 -0.013
1 12 3dyz -0.17923 0.00646 0.004 -0.000 0.005
1 13 3dz2 -0.09595 0.01054 -0.000 -0.000 -0.011
1 14 3dxz -0.17915 0.00649 -0.004 -0.000 0.005
1 15 3dx2-y2 -0.15331 0.01322 0.004 0.000 -0.013
1 Total 5.88343 3.26800 -0.000 -0.000 3.268
2 1 4s -0.26956 0.03280 -0.000 -0.000 0.033
2 2 4s 0.84255 0.04498 0.000 0.000 0.045
2 3 4py 0.21438 0.03255 0.000 -0.000 0.033
2 4 4pz 0.21619 0.02676 -0.000 -0.000 0.027
2 5 4px 0.21440 0.03254 -0.000 0.000 0.033
2 6 3dxy 1.11122 0.67881 0.008 -0.000 0.679
2 7 3dyz 1.01531 0.41916 -0.009 -0.000 0.419
2 8 3dz2 1.17342 0.92849 0.000 0.000 0.928
2 9 3dxz 1.01531 0.41923 0.009 0.000 0.419
2 10 3dx2-y2 1.11114 0.67872 -0.008 -0.000 0.679
2 11 3dxy -0.15329 0.01318 -0.004 0.000 -0.013
2 12 3dyz -0.17923 0.00645 0.004 -0.000 0.005
2 13 3dz2 -0.09595 0.01055 -0.000 -0.000 -0.011
2 14 3dxz -0.17915 0.00649 -0.004 -0.000 0.005
2 15 3dx2-y2 -0.15331 0.01322 0.004 0.000 -0.013
2 Total 5.88344 3.26801 -0.000 -0.000 3.268
----------------------------------------------------------------
Total 11.76687 6.53601 -0.000 -0.000 6.536
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87667 0.01154 0.000 -0.000 -0.012
3 2 4s 0.04188 0.00518 -0.000 0.000 0.005
3 3 4py 1.70609 0.00647 0.000 0.004 -0.005
3 4 4pz 1.70931 0.02244 0.003 -0.005 -0.022
3 5 4px 1.50737 0.05644 -0.003 0.000 -0.056
3 6 4py 0.03199 0.00531 0.000 -0.001 -0.005
3 7 4pz 0.01035 0.00713 -0.001 0.001 -0.007
3 8 4px 0.10293 0.00262 0.001 -0.000 0.003
3 9 4Pdxy 0.01178 0.00240 -0.000 0.000 0.002
3 10 4Pdyz 0.00868 0.00131 0.000 -0.000 0.001
3 11 4Pdz2 0.01125 0.00235 0.000 -0.000 0.002
3 12 4Pdxz 0.00924 0.00185 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01124 0.00243 -0.000 0.000 0.002
3 Total 7.03877 0.08864 0.000 -0.000 -0.089
4 1 4s 1.87669 0.01154 0.000 0.000 -0.012
4 2 4s 0.04188 0.00518 -0.000 -0.000 0.005
4 3 4py 1.70603 0.00652 0.000 -0.004 -0.005
4 4 4pz 1.70966 0.02236 0.003 0.005 -0.022
4 5 4px 1.50779 0.05651 -0.003 -0.000 -0.056
4 6 4py 0.03199 0.00529 0.000 0.001 -0.005
4 7 4pz 0.01021 0.00712 -0.001 -0.001 -0.007
4 8 4px 0.10264 0.00267 0.001 0.000 0.003
4 9 4Pdxy 0.01177 0.00239 -0.000 -0.000 0.002
4 10 4Pdyz 0.00866 0.00131 0.000 0.000 0.001
4 11 4Pdz2 0.01123 0.00234 0.000 0.000 0.002
4 12 4Pdxz 0.00924 0.00184 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01123 0.00243 -0.000 -0.000 0.002
4 Total 7.03902 0.08860 0.000 0.000 -0.089
5 1 4s 1.87667 0.01154 -0.000 0.000 -0.012
5 2 4s 0.04188 0.00518 0.000 -0.000 0.005
5 3 4py 1.40819 0.08221 0.000 0.000 -0.082
5 4 4pz 1.70931 0.02244 -0.006 -0.000 -0.022
5 5 4px 1.80527 0.02159 0.005 0.000 0.021
5 6 4py 0.13825 0.00648 -0.000 0.000 0.006
5 7 4pz 0.01035 0.00713 0.001 -0.000 -0.007
5 8 4px -0.00333 0.00921 -0.001 -0.000 -0.009
5 9 4Pdxy 0.01097 0.00245 -0.000 0.000 0.002
5 10 4Pdyz 0.00953 0.00211 -0.000 -0.000 0.002
5 11 4Pdz2 0.01125 0.00235 -0.000 -0.000 0.002
5 12 4Pdxz 0.00839 0.00104 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01205 0.00238 0.000 -0.000 0.002
5 Total 7.03877 0.08864 -0.000 0.000 -0.089
6 1 4s 1.87667 0.01154 0.000 -0.000 -0.012
6 2 4s 0.04188 0.00518 -0.000 0.000 0.005
6 3 4py 1.70609 0.00647 0.000 0.004 -0.005
6 4 4pz 1.70931 0.02244 0.003 -0.005 -0.022
6 5 4px 1.50737 0.05644 -0.003 0.000 -0.056
6 6 4py 0.03199 0.00531 0.000 -0.001 -0.005
6 7 4pz 0.01035 0.00713 -0.001 0.001 -0.007
6 8 4px 0.10293 0.00262 0.001 -0.000 0.003
6 9 4Pdxy 0.01178 0.00240 -0.000 0.000 0.002
6 10 4Pdyz 0.00868 0.00131 0.000 -0.000 0.001
6 11 4Pdz2 0.01125 0.00235 0.000 -0.000 0.002
6 12 4Pdxz 0.00924 0.00185 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01124 0.00243 -0.000 0.000 0.002
6 Total 7.03877 0.08864 0.000 -0.000 -0.089
7 1 4s 1.87669 0.01154 0.000 0.000 -0.012
7 2 4s 0.04188 0.00518 -0.000 -0.000 0.005
7 3 4py 1.70603 0.00652 0.000 -0.004 -0.005
7 4 4pz 1.70966 0.02236 0.003 0.005 -0.022
7 5 4px 1.50779 0.05651 -0.003 -0.000 -0.056
7 6 4py 0.03198 0.00529 0.000 0.001 -0.005
7 7 4pz 0.01021 0.00712 -0.001 -0.001 -0.007
7 8 4px 0.10264 0.00267 0.001 0.000 0.003
7 9 4Pdxy 0.01177 0.00239 -0.000 -0.000 0.002
7 10 4Pdyz 0.00866 0.00131 0.000 0.000 0.001
7 11 4Pdz2 0.01123 0.00234 0.000 0.000 0.002
7 12 4Pdxz 0.00924 0.00184 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01123 0.00243 -0.000 -0.000 0.002
7 Total 7.03902 0.08860 0.000 0.000 -0.089
8 1 4s 1.87667 0.01154 -0.000 0.000 -0.012
8 2 4s 0.04188 0.00518 0.000 -0.000 0.005
8 3 4py 1.40820 0.08221 0.000 0.000 -0.082
8 4 4pz 1.70931 0.02244 -0.006 -0.000 -0.022
8 5 4px 1.80527 0.02158 0.005 0.000 0.021
8 6 4py 0.13825 0.00648 -0.000 0.000 0.006
8 7 4pz 0.01035 0.00713 0.001 -0.000 -0.007
8 8 4px -0.00333 0.00921 -0.001 -0.000 -0.009
8 9 4Pdxy 0.01097 0.00245 -0.000 0.000 0.002
8 10 4Pdyz 0.00953 0.00211 -0.000 -0.000 0.002
8 11 4Pdz2 0.01125 0.00235 -0.000 -0.000 0.002
8 12 4Pdxz 0.00839 0.00104 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01205 0.00238 0.000 -0.000 0.002
8 Total 7.03877 0.08864 -0.000 0.000 -0.089
----------------------------------------------------------------
Total 54.00000 6.00426 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 4
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.466081 0.000000 0.000000
-3.233041 5.599791 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.466081 6.466081 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1086.2411
<dSpData1D:S at geom step 4
<sparsity:sparsity for geom step 4
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 5
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 4
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00372 } 6.00372
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1444.037 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.153018 -3933.168291 -3933.168291 0.001071 -4.835767 0.002553
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00423 } 6.00423
scf: 2 -3933.168159 -3933.168279 -3933.168279 0.000220 -4.836910 0.015563
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00423 } 6.00423
scf: 3 -3933.168378 -3933.168292 -3933.168292 0.000181 -4.835747 0.000597
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00423 } 6.00423
scf: 4 -3933.168295 -3933.168292 -3933.168292 0.000045 -4.835659 0.000434
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00423 } 6.00423
scf: 5 -3933.168296 -3933.168292 -3933.168292 0.000031 -4.835509 0.000169
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00423 } 6.00423
scf: 6 -3933.168293 -3933.168292 -3933.168292 0.000007 -4.835494 0.000099
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00423 } 6.00423
scf: 7 -3933.168293 -3933.168292 -3933.168292 0.000005 -4.835486 0.000033
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00423 } 6.00423
scf: 8 -3933.168292 -3933.168292 -3933.168292 0.000001 -4.835485 0.000011
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00423 } 6.00423
scf: 9 -3933.168292 -3933.168292 -3933.168292 0.000001 -4.835485 0.000005
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00423 } 6.00423
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000011368
max |H_out - H_in| (eV) : 0.0000053989
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1683
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00423 } 6.00423
siesta: Atomic forces (eV/Ang):
1 -0.004528 0.002615 0.000000
2 0.004085 -0.002359 0.000000
3 -0.099625 0.184347 0.110332
4 -0.108471 -0.187789 0.115473
5 0.209445 0.005839 0.110325
6 0.099666 -0.184305 -0.110325
7 0.108394 0.187833 -0.115474
8 -0.209462 -0.005895 -0.110333
----------------------------------------
Tot -0.000496 0.000286 -0.000001
----------------------------------------
Max 0.209462
Res 0.119911 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.209462 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.97 2.06 1.39 0.01 0.01 0.08
(Free)E + p*V (eV/cell) -3934.3926
Target enthalpy (eV/cell) -3933.1683
siesta: Stress tensor (static) (eV/Ang**3):
0.001228 0.000051 0.000003
0.000051 0.001286 0.000006
0.000003 0.000006 0.000867
siesta: Pressure (static): -1.80579538 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.001228 0.000051 0.000003
0.000051 0.001286 0.000006
0.000003 0.000006 0.000867
siesta: Pressure (total): -1.80579538 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26929 0.03273 -0.000 -0.000 0.033
1 2 4s 0.84284 0.04493 0.000 0.000 0.045
1 3 4py 0.21431 0.03255 0.000 -0.000 0.033
1 4 4pz 0.21620 0.02674 -0.000 -0.000 0.027
1 5 4px 0.21433 0.03253 -0.000 0.000 0.033
1 6 3dxy 1.11171 0.67891 0.008 -0.000 0.679
1 7 3dyz 1.01550 0.41892 -0.009 -0.000 0.419
1 8 3dz2 1.17417 0.92877 0.000 0.000 0.929
1 9 3dxz 1.01550 0.41901 0.009 0.000 0.419
1 10 3dx2-y2 1.11157 0.67877 -0.008 -0.000 0.679
1 11 3dxy -0.15365 0.01342 -0.004 0.000 -0.013
1 12 3dyz -0.17935 0.00640 0.004 -0.000 0.005
1 13 3dz2 -0.09657 0.01099 -0.000 -0.000 -0.011
1 14 3dxz -0.17923 0.00646 -0.004 -0.000 0.005
1 15 3dx2-y2 -0.15365 0.01347 0.004 0.000 -0.013
1 Total 5.88439 3.26675 -0.000 -0.000 3.267
2 1 4s -0.26928 0.03273 -0.000 -0.000 0.033
2 2 4s 0.84284 0.04493 0.000 0.000 0.045
2 3 4py 0.21431 0.03255 0.000 -0.000 0.033
2 4 4pz 0.21620 0.02674 -0.000 -0.000 0.027
2 5 4px 0.21433 0.03253 -0.000 0.000 0.033
2 6 3dxy 1.11171 0.67891 0.008 -0.000 0.679
2 7 3dyz 1.01550 0.41892 -0.009 -0.000 0.419
2 8 3dz2 1.17417 0.92877 0.000 0.000 0.929
2 9 3dxz 1.01549 0.41901 0.009 0.000 0.419
2 10 3dx2-y2 1.11157 0.67877 -0.008 -0.000 0.679
2 11 3dxy -0.15365 0.01342 -0.004 0.000 -0.013
2 12 3dyz -0.17935 0.00640 0.004 -0.000 0.005
2 13 3dz2 -0.09657 0.01099 -0.000 -0.000 -0.011
2 14 3dxz -0.17923 0.00645 -0.004 -0.000 0.005
2 15 3dx2-y2 -0.15365 0.01347 0.004 0.000 -0.013
2 Total 5.88439 3.26675 -0.000 -0.000 3.267
----------------------------------------------------------------
Total 11.76877 6.53350 -0.000 -0.000 6.533
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87652 0.01154 0.000 -0.000 -0.012
3 2 4s 0.04191 0.00517 -0.000 0.000 0.005
3 3 4py 1.70602 0.00630 0.000 0.004 -0.005
3 4 4pz 1.70903 0.02233 0.003 -0.005 -0.022
3 5 4px 1.50695 0.05623 -0.003 0.000 -0.056
3 6 4py 0.03204 0.00537 0.000 -0.001 -0.005
3 7 4pz 0.01049 0.00717 -0.001 0.001 -0.007
3 8 4px 0.10318 0.00255 0.001 -0.000 0.002
3 9 4Pdxy 0.01181 0.00240 -0.000 0.000 0.002
3 10 4Pdyz 0.00869 0.00131 0.000 -0.000 0.001
3 11 4Pdz2 0.01128 0.00235 0.000 -0.000 0.002
3 12 4Pdxz 0.00925 0.00185 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01125 0.00244 -0.000 0.000 0.002
3 Total 7.03842 0.08823 0.000 -0.000 -0.088
4 1 4s 1.87654 0.01154 0.000 0.000 -0.012
4 2 4s 0.04192 0.00518 -0.000 -0.000 0.005
4 3 4py 1.70591 0.00637 0.000 -0.004 -0.005
4 4 4pz 1.70954 0.02221 0.003 0.005 -0.021
4 5 4px 1.50756 0.05633 -0.003 -0.000 -0.056
4 6 4py 0.03205 0.00533 0.000 0.001 -0.005
4 7 4pz 0.01029 0.00714 -0.001 -0.001 -0.007
4 8 4px 0.10277 0.00263 0.001 0.000 0.003
4 9 4Pdxy 0.01179 0.00239 -0.000 -0.000 0.002
4 10 4Pdyz 0.00867 0.00131 0.000 0.000 0.001
4 11 4Pdz2 0.01125 0.00235 0.000 0.000 0.002
4 12 4Pdxz 0.00924 0.00185 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01124 0.00244 -0.000 -0.000 0.002
4 Total 7.03878 0.08817 0.000 0.000 -0.088
5 1 4s 1.87652 0.01154 -0.000 0.000 -0.012
5 2 4s 0.04191 0.00517 0.000 -0.000 0.005
5 3 4py 1.40769 0.08202 0.000 0.000 -0.082
5 4 4pz 1.70903 0.02233 -0.006 -0.000 -0.022
5 5 4px 1.80527 0.02181 0.005 0.000 0.021
5 6 4py 0.13853 0.00641 -0.000 0.000 0.006
5 7 4pz 0.01049 0.00717 0.001 -0.000 -0.007
5 8 4px -0.00330 0.00927 -0.001 -0.000 -0.009
5 9 4Pdxy 0.01099 0.00246 -0.000 0.000 0.002
5 10 4Pdyz 0.00954 0.00212 -0.000 -0.000 0.002
5 11 4Pdz2 0.01128 0.00235 -0.000 -0.000 0.002
5 12 4Pdxz 0.00840 0.00104 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01208 0.00238 0.000 -0.000 0.002
5 Total 7.03842 0.08823 -0.000 0.000 -0.088
6 1 4s 1.87652 0.01154 0.000 -0.000 -0.012
6 2 4s 0.04191 0.00517 -0.000 0.000 0.005
6 3 4py 1.70602 0.00630 0.000 0.004 -0.005
6 4 4pz 1.70903 0.02233 0.003 -0.005 -0.022
6 5 4px 1.50694 0.05623 -0.003 0.000 -0.056
6 6 4py 0.03204 0.00537 0.000 -0.001 -0.005
6 7 4pz 0.01049 0.00717 -0.001 0.001 -0.007
6 8 4px 0.10318 0.00255 0.001 -0.000 0.002
6 9 4Pdxy 0.01181 0.00240 -0.000 0.000 0.002
6 10 4Pdyz 0.00869 0.00131 0.000 -0.000 0.001
6 11 4Pdz2 0.01128 0.00235 0.000 -0.000 0.002
6 12 4Pdxz 0.00925 0.00185 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01125 0.00244 -0.000 0.000 0.002
6 Total 7.03842 0.08823 0.000 -0.000 -0.088
7 1 4s 1.87654 0.01154 0.000 0.000 -0.012
7 2 4s 0.04192 0.00518 -0.000 -0.000 0.005
7 3 4py 1.70591 0.00637 0.000 -0.004 -0.005
7 4 4pz 1.70954 0.02221 0.003 0.005 -0.021
7 5 4px 1.50756 0.05633 -0.003 -0.000 -0.056
7 6 4py 0.03205 0.00533 0.000 0.001 -0.005
7 7 4pz 0.01029 0.00714 -0.001 -0.001 -0.007
7 8 4px 0.10277 0.00263 0.001 0.000 0.003
7 9 4Pdxy 0.01179 0.00239 -0.000 -0.000 0.002
7 10 4Pdyz 0.00867 0.00131 0.000 0.000 0.001
7 11 4Pdz2 0.01125 0.00235 0.000 0.000 0.002
7 12 4Pdxz 0.00924 0.00185 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01124 0.00244 -0.000 -0.000 0.002
7 Total 7.03878 0.08817 0.000 0.000 -0.088
8 1 4s 1.87652 0.01154 -0.000 0.000 -0.012
8 2 4s 0.04191 0.00517 0.000 -0.000 0.005
8 3 4py 1.40770 0.08202 0.000 0.000 -0.082
8 4 4pz 1.70903 0.02233 -0.006 -0.000 -0.022
8 5 4px 1.80527 0.02181 0.005 0.000 0.021
8 6 4py 0.13853 0.00641 -0.000 0.000 0.006
8 7 4pz 0.01049 0.00717 0.001 -0.000 -0.007
8 8 4px -0.00330 0.00927 -0.001 -0.000 -0.009
8 9 4Pdxy 0.01099 0.00246 -0.000 0.000 0.002
8 10 4Pdyz 0.00954 0.00212 -0.000 -0.000 0.002
8 11 4Pdz2 0.01128 0.00235 -0.000 -0.000 0.002
8 12 4Pdxz 0.00840 0.00104 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01208 0.00238 0.000 0.000 0.002
8 Total 7.03842 0.08823 -0.000 0.000 -0.088
----------------------------------------------------------------
Total 54.00000 6.00423 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 5
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.464787 0.000000 0.000000
-3.232394 5.598670 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.464787 6.464787 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1085.8063
<dSpData1D:S at geom step 5
<sparsity:sparsity for geom step 5
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 6
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 5
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00369 } 6.00369
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1444.615 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.154709 -3933.170026 -3933.170026 0.001072 -4.830800 0.002498
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00420 } 6.00420
scf: 2 -3933.169898 -3933.170015 -3933.170015 0.000217 -4.831938 0.015208
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00420 } 6.00420
scf: 3 -3933.170110 -3933.170027 -3933.170027 0.000175 -4.830779 0.000595
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00420 } 6.00420
scf: 4 -3933.170030 -3933.170027 -3933.170027 0.000045 -4.830691 0.000433
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00420 } 6.00420
scf: 5 -3933.170031 -3933.170027 -3933.170027 0.000031 -4.830541 0.000168
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00419 } 6.00419
scf: 6 -3933.170027 -3933.170027 -3933.170027 0.000007 -4.830526 0.000097
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00419 } 6.00419
scf: 7 -3933.170027 -3933.170027 -3933.170027 0.000005 -4.830518 0.000023
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00419 } 6.00419
scf: 8 -3933.170027 -3933.170027 -3933.170027 0.000001 -4.830518 0.000010
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00419 } 6.00419
scf: 9 -3933.170027 -3933.170027 -3933.170027 0.000001 -4.830518 0.000005
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00419 } 6.00419
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000009484
max |H_out - H_in| (eV) : 0.0000051501
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1700
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00419 } 6.00419
siesta: Atomic forces (eV/Ang):
1 -0.005945 0.003432 0.000000
2 0.005517 -0.003185 -0.000000
3 -0.094842 0.179833 0.103806
4 -0.106516 -0.184397 0.110585
5 0.203134 0.007737 0.103794
6 0.094866 -0.179788 -0.103794
7 0.106435 0.184444 -0.110585
8 -0.203161 -0.007781 -0.103806
----------------------------------------
Tot -0.000511 0.000295 -0.000001
----------------------------------------
Max 0.203161
Res 0.116128 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.203161 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.88 1.98 1.31 0.01 0.01 0.09
(Free)E + p*V (eV/cell) -3934.3391
Target enthalpy (eV/cell) -3933.1700
siesta: Stress tensor (static) (eV/Ang**3):
0.001174 0.000055 0.000005
0.000055 0.001237 0.000008
0.000005 0.000008 0.000819
siesta: Pressure (static): -1.72503747 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.001174 0.000055 0.000005
0.000055 0.001237 0.000008
0.000005 0.000008 0.000819
siesta: Pressure (total): -1.72503747 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26901 0.03266 -0.000 -0.000 0.033
1 2 4s 0.84313 0.04488 0.000 0.000 0.045
1 3 4py 0.21424 0.03254 0.000 -0.000 0.033
1 4 4pz 0.21621 0.02672 -0.000 -0.000 0.027
1 5 4px 0.21427 0.03252 -0.000 0.000 0.033
1 6 3dxy 1.11219 0.67901 0.008 -0.000 0.679
1 7 3dyz 1.01570 0.41868 -0.009 -0.000 0.419
1 8 3dz2 1.17491 0.92906 0.000 0.000 0.929
1 9 3dxz 1.01568 0.41879 0.009 0.000 0.419
1 10 3dx2-y2 1.11201 0.67882 -0.008 -0.000 0.679
1 11 3dxy -0.15401 0.01366 -0.004 0.000 -0.013
1 12 3dyz -0.17948 0.00635 0.004 -0.000 0.005
1 13 3dz2 -0.09720 0.01143 -0.000 -0.000 -0.011
1 14 3dxz -0.17931 0.00642 -0.004 -0.000 0.005
1 15 3dx2-y2 -0.15399 0.01371 0.004 0.000 -0.013
1 Total 5.88534 3.26549 -0.000 -0.000 3.265
2 1 4s -0.26900 0.03266 -0.000 -0.000 0.033
2 2 4s 0.84313 0.04488 0.000 0.000 0.045
2 3 4py 0.21424 0.03254 0.000 -0.000 0.033
2 4 4pz 0.21621 0.02672 -0.000 -0.000 0.027
2 5 4px 0.21427 0.03252 -0.000 0.000 0.033
2 6 3dxy 1.11219 0.67901 0.008 -0.000 0.679
2 7 3dyz 1.01569 0.41868 -0.009 -0.000 0.419
2 8 3dz2 1.17491 0.92906 0.000 0.000 0.929
2 9 3dxz 1.01568 0.41879 0.009 0.000 0.419
2 10 3dx2-y2 1.11201 0.67882 -0.008 -0.000 0.679
2 11 3dxy -0.15401 0.01366 -0.004 0.000 -0.013
2 12 3dyz -0.17948 0.00634 0.004 -0.000 0.005
2 13 3dz2 -0.09720 0.01143 -0.000 -0.000 -0.011
2 14 3dxz -0.17931 0.00642 -0.004 -0.000 0.005
2 15 3dx2-y2 -0.15400 0.01371 0.004 0.000 -0.013
2 Total 5.88534 3.26549 -0.000 -0.000 3.265
----------------------------------------------------------------
Total 11.77068 6.53099 -0.000 -0.000 6.531
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87636 0.01154 0.000 -0.000 -0.012
3 2 4s 0.04195 0.00517 -0.000 0.000 0.005
3 3 4py 1.70594 0.00613 0.000 0.004 -0.004
3 4 4pz 1.70875 0.02223 0.003 -0.005 -0.022
3 5 4px 1.50652 0.05602 -0.003 0.000 -0.056
3 6 4py 0.03210 0.00542 0.000 -0.001 -0.005
3 7 4pz 0.01063 0.00720 -0.001 0.001 -0.007
3 8 4px 0.10343 0.00248 0.001 -0.000 0.002
3 9 4Pdxy 0.01183 0.00241 -0.000 0.000 0.002
3 10 4Pdyz 0.00871 0.00132 0.000 -0.000 0.001
3 11 4Pdz2 0.01131 0.00236 0.000 -0.000 0.002
3 12 4Pdxz 0.00926 0.00186 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01127 0.00245 -0.000 0.000 0.002
3 Total 7.03806 0.08783 0.000 -0.000 -0.088
4 1 4s 1.87639 0.01154 0.000 0.000 -0.012
4 2 4s 0.04196 0.00518 -0.000 -0.000 0.005
4 3 4py 1.70578 0.00622 0.000 -0.004 -0.004
4 4 4pz 1.70941 0.02206 0.003 0.005 -0.021
4 5 4px 1.50733 0.05614 -0.003 -0.000 -0.056
4 6 4py 0.03211 0.00537 0.000 0.001 -0.005
4 7 4pz 0.01037 0.00717 -0.001 -0.001 -0.007
4 8 4px 0.10289 0.00258 0.001 0.000 0.003
4 9 4Pdxy 0.01181 0.00240 -0.000 -0.000 0.002
4 10 4Pdyz 0.00868 0.00131 0.000 0.000 0.001
4 11 4Pdz2 0.01128 0.00235 0.000 0.000 0.002
4 12 4Pdxz 0.00925 0.00185 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01126 0.00244 -0.000 -0.000 0.002
4 Total 7.03853 0.08775 0.000 0.000 -0.088
5 1 4s 1.87636 0.01154 -0.000 0.000 -0.012
5 2 4s 0.04195 0.00517 0.000 -0.000 0.005
5 3 4py 1.40719 0.08182 0.000 0.000 -0.082
5 4 4pz 1.70874 0.02223 -0.006 -0.000 -0.022
5 5 4px 1.80526 0.02204 0.005 0.000 0.022
5 6 4py 0.13881 0.00634 -0.000 0.000 0.006
5 7 4pz 0.01063 0.00720 0.001 -0.000 -0.007
5 8 4px -0.00327 0.00932 -0.001 -0.000 -0.009
5 9 4Pdxy 0.01100 0.00247 -0.000 0.000 0.002
5 10 4Pdyz 0.00955 0.00213 -0.000 -0.000 0.002
5 11 4Pdz2 0.01131 0.00236 -0.000 -0.000 0.002
5 12 4Pdxz 0.00842 0.00105 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01210 0.00239 0.000 0.000 0.002
5 Total 7.03806 0.08783 -0.000 0.000 -0.088
6 1 4s 1.87636 0.01154 0.000 -0.000 -0.012
6 2 4s 0.04195 0.00517 -0.000 0.000 0.005
6 3 4py 1.70594 0.00613 0.000 0.004 -0.004
6 4 4pz 1.70874 0.02223 0.003 -0.005 -0.022
6 5 4px 1.50652 0.05602 -0.003 0.000 -0.056
6 6 4py 0.03210 0.00542 0.000 -0.001 -0.005
6 7 4pz 0.01063 0.00720 -0.001 0.001 -0.007
6 8 4px 0.10344 0.00248 0.001 -0.000 0.002
6 9 4Pdxy 0.01183 0.00241 -0.000 0.000 0.002
6 10 4Pdyz 0.00871 0.00132 0.000 -0.000 0.001
6 11 4Pdz2 0.01131 0.00236 0.000 -0.000 0.002
6 12 4Pdxz 0.00926 0.00186 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01127 0.00245 -0.000 0.000 0.002
6 Total 7.03806 0.08783 0.000 -0.000 -0.088
7 1 4s 1.87639 0.01154 0.000 0.000 -0.012
7 2 4s 0.04196 0.00518 -0.000 -0.000 0.005
7 3 4py 1.70578 0.00622 0.000 -0.004 -0.004
7 4 4pz 1.70941 0.02206 0.003 0.005 -0.021
7 5 4px 1.50733 0.05614 -0.003 -0.000 -0.056
7 6 4py 0.03211 0.00537 0.000 0.001 -0.005
7 7 4pz 0.01037 0.00717 -0.001 -0.001 -0.007
7 8 4px 0.10289 0.00258 0.001 0.000 0.003
7 9 4Pdxy 0.01181 0.00240 -0.000 -0.000 0.002
7 10 4Pdyz 0.00868 0.00131 0.000 0.000 0.001
7 11 4Pdz2 0.01128 0.00235 0.000 0.000 0.002
7 12 4Pdxz 0.00925 0.00185 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01126 0.00244 -0.000 -0.000 0.002
7 Total 7.03853 0.08775 0.000 0.000 -0.088
8 1 4s 1.87636 0.01154 -0.000 0.000 -0.012
8 2 4s 0.04195 0.00517 0.000 -0.000 0.005
8 3 4py 1.40719 0.08182 0.000 0.000 -0.082
8 4 4pz 1.70875 0.02223 -0.006 -0.000 -0.022
8 5 4px 1.80526 0.02204 0.005 0.000 0.022
8 6 4py 0.13881 0.00634 -0.000 0.000 0.006
8 7 4pz 0.01063 0.00720 0.001 -0.000 -0.007
8 8 4px -0.00328 0.00932 -0.001 -0.000 -0.009
8 9 4Pdxy 0.01100 0.00247 -0.000 0.000 0.002
8 10 4Pdyz 0.00955 0.00213 -0.000 -0.000 0.002
8 11 4Pdz2 0.01131 0.00236 -0.000 -0.000 0.002
8 12 4Pdxz 0.00842 0.00105 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01210 0.00239 0.000 0.000 0.002
8 Total 7.03806 0.08783 -0.000 0.000 -0.088
----------------------------------------------------------------
Total 54.00000 6.00419 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 6
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.463493 0.000000 0.000000
-3.231747 5.597549 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.463493 6.463493 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1085.3717
<dSpData1D:S at geom step 6
<sparsity:sparsity for geom step 6
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 7
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 6
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00365 } 6.00365
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1445.194 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.156333 -3933.171694 -3933.171694 0.001073 -4.825878 0.002443
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00416 } 6.00416
scf: 2 -3933.171571 -3933.171683 -3933.171683 0.000213 -4.827011 0.014856
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00416 } 6.00416
scf: 3 -3933.171776 -3933.171695 -3933.171695 0.000172 -4.825857 0.000593
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00416 } 6.00416
scf: 4 -3933.171698 -3933.171695 -3933.171695 0.000045 -4.825768 0.000432
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00416 } 6.00416
scf: 5 -3933.171699 -3933.171695 -3933.171695 0.000031 -4.825619 0.000170
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00416 } 6.00416
scf: 6 -3933.171696 -3933.171695 -3933.171695 0.000007 -4.825604 0.000102
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00416 } 6.00416
scf: 7 -3933.171696 -3933.171695 -3933.171695 0.000004 -4.825598 0.000056
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00416 } 6.00416
scf: 8 -3933.171695 -3933.171695 -3933.171695 0.000002 -4.825595 0.000011
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00416 } 6.00416
scf: 9 -3933.171695 -3933.171695 -3933.171695 0.000001 -4.825595 0.000004
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00416 } 6.00416
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000008579
max |H_out - H_in| (eV) : 0.0000042239
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1717
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00416 } 6.00416
siesta: Atomic forces (eV/Ang):
1 -0.007384 0.004263 0.000000
2 0.006973 -0.004026 -0.000000
3 -0.090030 0.175313 0.097248
4 -0.104560 -0.180996 0.105683
5 0.196806 0.009649 0.097237
6 0.090047 -0.175264 -0.097237
7 0.104467 0.181050 -0.105683
8 -0.196841 -0.009688 -0.097249
----------------------------------------
Tot -0.000522 0.000301 -0.000001
----------------------------------------
Max 0.196841
Res 0.112364 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.196841 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.79 1.90 1.24 0.02 0.01 0.09
(Free)E + p*V (eV/cell) -3934.2854
Target enthalpy (eV/cell) -3933.1717
siesta: Stress tensor (static) (eV/Ang**3):
0.001120 0.000059 0.000006
0.000059 0.001187 0.000010
0.000006 0.000010 0.000771
siesta: Pressure (static): -1.64400755 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.001120 0.000059 0.000006
0.000059 0.001187 0.000010
0.000006 0.000010 0.000771
siesta: Pressure (total): -1.64400755 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26873 0.03259 -0.000 -0.000 0.033
1 2 4s 0.84342 0.04483 0.000 0.000 0.045
1 3 4py 0.21417 0.03253 0.000 -0.000 0.033
1 4 4pz 0.21621 0.02669 -0.000 -0.000 0.027
1 5 4px 0.21420 0.03251 -0.000 0.000 0.033
1 6 3dxy 1.11268 0.67910 0.008 -0.000 0.679
1 7 3dyz 1.01589 0.41844 -0.009 -0.000 0.418
1 8 3dz2 1.17565 0.92934 0.000 0.000 0.929
1 9 3dxz 1.01586 0.41857 0.009 0.000 0.418
1 10 3dx2-y2 1.11245 0.67887 -0.008 -0.000 0.679
1 11 3dxy -0.15436 0.01391 -0.004 0.000 -0.013
1 12 3dyz -0.17960 0.00629 0.004 -0.000 0.005
1 13 3dz2 -0.09783 0.01187 -0.000 -0.000 -0.012
1 14 3dxz -0.17939 0.00638 -0.004 -0.000 0.005
1 15 3dx2-y2 -0.15434 0.01396 0.004 0.000 -0.013
1 Total 5.88629 3.26424 -0.000 -0.000 3.264
2 1 4s -0.26872 0.03259 -0.000 -0.000 0.033
2 2 4s 0.84342 0.04483 0.000 0.000 0.045
2 3 4py 0.21417 0.03253 0.000 -0.000 0.033
2 4 4pz 0.21622 0.02669 0.000 0.000 0.027
2 5 4px 0.21420 0.03251 -0.000 0.000 0.033
2 6 3dxy 1.11268 0.67911 0.008 -0.000 0.679
2 7 3dyz 1.01589 0.41844 -0.009 -0.000 0.418
2 8 3dz2 1.17565 0.92934 0.000 0.000 0.929
2 9 3dxz 1.01586 0.41858 0.009 0.000 0.418
2 10 3dx2-y2 1.11244 0.67887 -0.008 -0.000 0.679
2 11 3dxy -0.15436 0.01391 -0.004 0.000 -0.013
2 12 3dyz -0.17960 0.00629 0.004 -0.000 0.005
2 13 3dz2 -0.09783 0.01187 -0.000 -0.000 -0.012
2 14 3dxz -0.17939 0.00638 -0.004 -0.000 0.005
2 15 3dx2-y2 -0.15434 0.01396 0.004 0.000 -0.013
2 Total 5.88629 3.26424 -0.000 -0.000 3.264
----------------------------------------------------------------
Total 11.77259 6.52848 -0.000 -0.000 6.528
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87620 0.01154 0.000 -0.000 -0.012
3 2 4s 0.04199 0.00516 -0.000 0.000 0.005
3 3 4py 1.70586 0.00597 0.000 0.004 -0.004
3 4 4pz 1.70846 0.02212 0.003 -0.005 -0.021
3 5 4px 1.50609 0.05581 -0.003 0.000 -0.056
3 6 4py 0.03215 0.00547 0.000 -0.001 -0.005
3 7 4pz 0.01077 0.00724 -0.001 0.001 -0.007
3 8 4px 0.10369 0.00241 0.001 -0.000 0.002
3 9 4Pdxy 0.01186 0.00242 -0.000 0.000 0.002
3 10 4Pdyz 0.00872 0.00132 0.000 -0.000 0.001
3 11 4Pdz2 0.01134 0.00237 0.000 -0.000 0.002
3 12 4Pdxz 0.00927 0.00186 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01129 0.00246 -0.000 0.000 0.002
3 Total 7.03771 0.08742 0.000 -0.000 -0.087
4 1 4s 1.87624 0.01154 0.000 0.000 -0.012
4 2 4s 0.04200 0.00517 -0.000 -0.000 0.005
4 3 4py 1.70565 0.00608 0.000 -0.004 -0.004
4 4 4pz 1.70928 0.02192 0.003 0.005 -0.021
4 5 4px 1.50709 0.05596 -0.003 -0.000 -0.056
4 6 4py 0.03218 0.00541 0.000 0.001 -0.005
4 7 4pz 0.01045 0.00720 -0.001 -0.001 -0.007
4 8 4px 0.10302 0.00253 0.001 0.000 0.002
4 9 4Pdxy 0.01184 0.00240 -0.000 -0.000 0.002
4 10 4Pdyz 0.00869 0.00132 0.000 0.000 0.001
4 11 4Pdz2 0.01130 0.00236 0.000 0.000 0.002
4 12 4Pdxz 0.00926 0.00185 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01127 0.00245 -0.000 -0.000 0.002
4 Total 7.03829 0.08732 0.000 0.000 -0.087
5 1 4s 1.87620 0.01154 -0.000 0.000 -0.012
5 2 4s 0.04199 0.00516 0.000 -0.000 0.005
5 3 4py 1.40669 0.08163 0.000 0.000 -0.082
5 4 4pz 1.70846 0.02212 -0.006 -0.000 -0.021
5 5 4px 1.80526 0.02227 0.005 0.000 0.022
5 6 4py 0.13909 0.00627 -0.000 0.000 0.006
5 7 4pz 0.01077 0.00724 0.001 -0.000 -0.007
5 8 4px -0.00325 0.00937 -0.001 -0.000 -0.009
5 9 4Pdxy 0.01102 0.00248 -0.000 0.000 0.002
5 10 4Pdyz 0.00956 0.00213 -0.000 -0.000 0.002
5 11 4Pdz2 0.01134 0.00237 -0.000 -0.000 0.002
5 12 4Pdxz 0.00843 0.00105 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01213 0.00240 0.000 0.000 0.002
5 Total 7.03771 0.08742 -0.000 0.000 -0.087
6 1 4s 1.87620 0.01154 0.000 -0.000 -0.012
6 2 4s 0.04199 0.00516 -0.000 0.000 0.005
6 3 4py 1.70586 0.00597 0.000 0.004 -0.004
6 4 4pz 1.70846 0.02212 0.003 -0.005 -0.021
6 5 4px 1.50609 0.05580 -0.003 0.000 -0.056
6 6 4py 0.03215 0.00547 0.000 -0.001 -0.005
6 7 4pz 0.01077 0.00724 -0.001 0.001 -0.007
6 8 4px 0.10369 0.00241 0.001 -0.000 0.002
6 9 4Pdxy 0.01186 0.00242 -0.000 0.000 0.002
6 10 4Pdyz 0.00872 0.00132 0.000 -0.000 0.001
6 11 4Pdz2 0.01134 0.00237 0.000 -0.000 0.002
6 12 4Pdxz 0.00927 0.00186 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01129 0.00246 -0.000 0.000 0.002
6 Total 7.03771 0.08742 0.000 -0.000 -0.087
7 1 4s 1.87624 0.01154 0.000 0.000 -0.012
7 2 4s 0.04200 0.00517 -0.000 -0.000 0.005
7 3 4py 1.70566 0.00608 0.000 -0.004 -0.004
7 4 4pz 1.70928 0.02192 0.003 0.005 -0.021
7 5 4px 1.50709 0.05596 -0.003 -0.000 -0.056
7 6 4py 0.03218 0.00541 0.000 0.001 -0.005
7 7 4pz 0.01045 0.00720 -0.001 -0.001 -0.007
7 8 4px 0.10302 0.00253 0.001 0.000 0.002
7 9 4Pdxy 0.01184 0.00240 -0.000 -0.000 0.002
7 10 4Pdyz 0.00869 0.00132 0.000 0.000 0.001
7 11 4Pdz2 0.01130 0.00236 0.000 0.000 0.002
7 12 4Pdxz 0.00926 0.00185 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01127 0.00245 -0.000 -0.000 0.002
7 Total 7.03829 0.08732 0.000 0.000 -0.087
8 1 4s 1.87620 0.01154 -0.000 0.000 -0.012
8 2 4s 0.04199 0.00516 0.000 -0.000 0.005
8 3 4py 1.40669 0.08163 0.000 0.000 -0.082
8 4 4pz 1.70846 0.02212 -0.006 -0.000 -0.021
8 5 4px 1.80526 0.02227 0.005 0.000 0.022
8 6 4py 0.13909 0.00627 -0.000 0.000 0.006
8 7 4pz 0.01077 0.00724 0.001 -0.000 -0.007
8 8 4px -0.00325 0.00937 -0.001 -0.000 -0.009
8 9 4Pdxy 0.01102 0.00248 -0.000 0.000 0.002
8 10 4Pdyz 0.00956 0.00213 -0.000 -0.000 0.002
8 11 4Pdz2 0.01134 0.00237 -0.000 -0.000 0.002
8 12 4Pdxz 0.00843 0.00105 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01213 0.00240 0.000 0.000 0.002
8 Total 7.03771 0.08742 -0.000 0.000 -0.087
----------------------------------------------------------------
Total 54.00000 6.00416 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 7
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.462199 0.000000 0.000000
-3.231100 5.596429 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.462199 6.462199 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1084.9372
<dSpData1D:S at geom step 7
<sparsity:sparsity for geom step 7
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 8
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 7
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00361 } 6.00361
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1445.773 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.157890 -3933.173295 -3933.173295 0.001074 -4.821002 0.002386
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00413 } 6.00413
scf: 2 -3933.173176 -3933.173285 -3933.173285 0.000209 -4.822130 0.014484
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00413 } 6.00413
scf: 3 -3933.173374 -3933.173296 -3933.173296 0.000169 -4.820980 0.000590
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00413 } 6.00413
scf: 4 -3933.173299 -3933.173296 -3933.173296 0.000045 -4.820891 0.000432
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00413 } 6.00413
scf: 5 -3933.173300 -3933.173296 -3933.173296 0.000031 -4.820742 0.000170
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00412 } 6.00412
scf: 6 -3933.173296 -3933.173296 -3933.173296 0.000007 -4.820728 0.000102
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00412 } 6.00412
scf: 7 -3933.173296 -3933.173296 -3933.173296 0.000004 -4.820722 0.000056
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00412 } 6.00412
scf: 8 -3933.173296 -3933.173296 -3933.173296 0.000002 -4.820719 0.000011
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00412 } 6.00412
scf: 9 -3933.173296 -3933.173296 -3933.173296 0.000001 -4.820719 0.000004
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00412 } 6.00412
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007412
max |H_out - H_in| (eV) : 0.0000039008
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1733
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00412 } 6.00412
siesta: Atomic forces (eV/Ang):
1 -0.008841 0.005104 -0.000000
2 0.008444 -0.004875 -0.000000
3 -0.085203 0.170780 0.090665
4 -0.102591 -0.177591 0.100763
5 0.190462 0.011576 0.090648
6 0.085206 -0.170733 -0.090648
7 0.102503 0.177642 -0.100763
8 -0.190501 -0.011602 -0.090665
----------------------------------------
Tot -0.000521 0.000301 -0.000001
----------------------------------------
Max 0.190501
Res 0.108624 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.190501 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.71 1.82 1.16 0.02 0.01 0.10
(Free)E + p*V (eV/cell) -3934.2315
Target enthalpy (eV/cell) -3933.1733
siesta: Stress tensor (static) (eV/Ang**3):
0.001065 0.000063 0.000007
0.000063 0.001138 0.000012
0.000007 0.000012 0.000723
siesta: Pressure (static): -1.56262673 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.001065 0.000063 0.000007
0.000063 0.001138 0.000012
0.000007 0.000012 0.000723
siesta: Pressure (total): -1.56262673 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26845 0.03252 -0.000 -0.000 0.033
1 2 4s 0.84371 0.04478 0.000 0.000 0.045
1 3 4py 0.21410 0.03253 0.000 -0.000 0.033
1 4 4pz 0.21622 0.02667 -0.000 -0.000 0.027
1 5 4px 0.21414 0.03250 -0.000 0.000 0.033
1 6 3dxy 1.11316 0.67920 0.008 -0.000 0.679
1 7 3dyz 1.01608 0.41820 -0.009 -0.000 0.418
1 8 3dz2 1.17640 0.92962 0.000 0.000 0.930
1 9 3dxz 1.01604 0.41835 0.009 0.000 0.418
1 10 3dx2-y2 1.11288 0.67892 -0.008 -0.000 0.679
1 11 3dxy -0.15472 0.01415 -0.004 0.000 -0.014
1 12 3dyz -0.17972 0.00624 0.004 -0.000 0.005
1 13 3dz2 -0.09846 0.01231 -0.000 -0.000 -0.012
1 14 3dxz -0.17946 0.00635 -0.004 -0.000 0.005
1 15 3dx2-y2 -0.15468 0.01420 0.004 0.000 -0.014
1 Total 5.88725 3.26298 -0.000 -0.000 3.263
2 1 4s -0.26844 0.03252 -0.000 -0.000 0.033
2 2 4s 0.84371 0.04478 0.000 0.000 0.045
2 3 4py 0.21410 0.03253 0.000 -0.000 0.033
2 4 4pz 0.21622 0.02667 0.000 0.000 0.027
2 5 4px 0.21414 0.03250 -0.000 0.000 0.033
2 6 3dxy 1.11316 0.67921 0.008 -0.000 0.679
2 7 3dyz 1.01607 0.41820 -0.009 -0.000 0.418
2 8 3dz2 1.17640 0.92962 0.000 0.000 0.930
2 9 3dxz 1.01604 0.41836 0.009 0.000 0.418
2 10 3dx2-y2 1.11288 0.67893 -0.008 -0.000 0.679
2 11 3dxy -0.15472 0.01415 -0.004 0.000 -0.014
2 12 3dyz -0.17972 0.00624 0.004 -0.000 0.005
2 13 3dz2 -0.09846 0.01231 -0.000 -0.000 -0.012
2 14 3dxz -0.17946 0.00635 -0.004 -0.000 0.005
2 15 3dx2-y2 -0.15468 0.01421 0.004 0.000 -0.014
2 Total 5.88725 3.26299 -0.000 -0.000 3.263
----------------------------------------------------------------
Total 11.77449 6.52597 -0.000 -0.000 6.526
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87605 0.01153 0.000 -0.000 -0.012
3 2 4s 0.04203 0.00516 -0.000 0.000 0.005
3 3 4py 1.70578 0.00580 0.000 0.004 -0.004
3 4 4pz 1.70818 0.02202 0.003 -0.005 -0.021
3 5 4px 1.50567 0.05559 -0.003 0.000 -0.056
3 6 4py 0.03221 0.00552 0.000 -0.001 -0.005
3 7 4pz 0.01091 0.00727 -0.001 0.001 -0.007
3 8 4px 0.10394 0.00234 0.001 -0.000 0.002
3 9 4Pdxy 0.01189 0.00242 -0.000 0.000 0.002
3 10 4Pdyz 0.00874 0.00132 0.000 -0.000 0.001
3 11 4Pdz2 0.01137 0.00237 0.000 -0.000 0.002
3 12 4Pdxz 0.00928 0.00187 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01131 0.00246 -0.000 0.000 0.002
3 Total 7.03736 0.08702 0.000 -0.000 -0.087
4 1 4s 1.87609 0.01154 0.000 0.000 -0.012
4 2 4s 0.04204 0.00517 -0.000 -0.000 0.005
4 3 4py 1.70553 0.00593 0.000 -0.004 -0.004
4 4 4pz 1.70916 0.02177 0.003 0.005 -0.021
4 5 4px 1.50686 0.05577 -0.003 -0.000 -0.056
4 6 4py 0.03224 0.00545 0.000 0.001 -0.005
4 7 4pz 0.01054 0.00723 -0.001 -0.001 -0.007
4 8 4px 0.10314 0.00249 0.001 0.000 0.002
4 9 4Pdxy 0.01186 0.00240 -0.000 -0.000 0.002
4 10 4Pdyz 0.00870 0.00132 0.000 0.000 0.001
4 11 4Pdz2 0.01132 0.00236 0.000 0.000 0.002
4 12 4Pdxz 0.00927 0.00186 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01129 0.00246 -0.000 -0.000 0.002
4 Total 7.03804 0.08690 0.000 0.000 -0.087
5 1 4s 1.87604 0.01153 -0.000 0.000 -0.012
5 2 4s 0.04203 0.00516 0.000 -0.000 0.005
5 3 4py 1.40618 0.08143 0.000 0.000 -0.081
5 4 4pz 1.70818 0.02202 -0.006 -0.000 -0.021
5 5 4px 1.80526 0.02250 0.005 0.000 0.022
5 6 4py 0.13937 0.00619 -0.000 0.000 0.006
5 7 4pz 0.01091 0.00727 0.001 -0.000 -0.007
5 8 4px -0.00322 0.00943 -0.001 -0.000 -0.009
5 9 4Pdxy 0.01104 0.00249 -0.000 0.000 0.002
5 10 4Pdyz 0.00957 0.00214 -0.000 -0.000 0.002
5 11 4Pdz2 0.01137 0.00237 -0.000 -0.000 0.002
5 12 4Pdxz 0.00845 0.00105 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01216 0.00240 0.000 0.000 0.002
5 Total 7.03735 0.08701 -0.000 0.000 -0.087
6 1 4s 1.87604 0.01153 0.000 -0.000 -0.012
6 2 4s 0.04203 0.00516 -0.000 0.000 0.005
6 3 4py 1.70578 0.00580 0.000 0.004 -0.004
6 4 4pz 1.70818 0.02202 0.003 -0.005 -0.021
6 5 4px 1.50566 0.05559 -0.003 0.000 -0.056
6 6 4py 0.03221 0.00552 0.000 -0.001 -0.005
6 7 4pz 0.01091 0.00727 -0.001 0.001 -0.007
6 8 4px 0.10394 0.00234 0.001 -0.000 0.002
6 9 4Pdxy 0.01189 0.00242 -0.000 0.000 0.002
6 10 4Pdyz 0.00874 0.00132 0.000 -0.000 0.001
6 11 4Pdz2 0.01137 0.00237 0.000 -0.000 0.002
6 12 4Pdxz 0.00928 0.00187 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01131 0.00246 -0.000 0.000 0.002
6 Total 7.03736 0.08701 0.000 -0.000 -0.087
7 1 4s 1.87609 0.01154 0.000 0.000 -0.012
7 2 4s 0.04204 0.00517 -0.000 -0.000 0.005
7 3 4py 1.70553 0.00593 0.000 -0.004 -0.004
7 4 4pz 1.70916 0.02177 0.003 0.005 -0.021
7 5 4px 1.50686 0.05577 -0.003 -0.000 -0.056
7 6 4py 0.03224 0.00545 0.000 0.001 -0.005
7 7 4pz 0.01054 0.00723 -0.001 -0.001 -0.007
7 8 4px 0.10315 0.00249 0.001 0.000 0.002
7 9 4Pdxy 0.01186 0.00240 -0.000 -0.000 0.002
7 10 4Pdyz 0.00870 0.00132 0.000 0.000 0.001
7 11 4Pdz2 0.01132 0.00236 0.000 0.000 0.002
7 12 4Pdxz 0.00927 0.00186 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01129 0.00246 -0.000 -0.000 0.002
7 Total 7.03804 0.08690 0.000 0.000 -0.087
8 1 4s 1.87605 0.01153 -0.000 0.000 -0.012
8 2 4s 0.04203 0.00516 0.000 -0.000 0.005
8 3 4py 1.40619 0.08143 0.000 0.000 -0.081
8 4 4pz 1.70818 0.02202 -0.006 -0.000 -0.021
8 5 4px 1.80526 0.02250 0.005 0.000 0.022
8 6 4py 0.13937 0.00619 -0.000 0.000 0.006
8 7 4pz 0.01091 0.00727 0.001 -0.000 -0.007
8 8 4px -0.00322 0.00943 -0.001 -0.000 -0.009
8 9 4Pdxy 0.01104 0.00249 -0.000 0.000 0.002
8 10 4Pdyz 0.00957 0.00214 -0.000 -0.000 0.002
8 11 4Pdz2 0.01137 0.00237 -0.000 -0.000 0.002
8 12 4Pdxz 0.00845 0.00105 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01216 0.00240 0.000 0.000 0.002
8 Total 7.03736 0.08702 -0.000 0.000 -0.087
----------------------------------------------------------------
Total 54.00000 6.00412 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 8
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.460905 0.000000 0.000000
-3.230453 5.595308 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.460905 6.460905 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1084.5027
<dSpData1D:S at geom step 8
<sparsity:sparsity for geom step 8
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 9
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 8
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00358 } 6.00358
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1446.352 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.159381 -3933.174830 -3933.174830 0.001075 -4.816172 0.002327
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00409 } 6.00409
scf: 2 -3933.174715 -3933.174820 -3933.174820 0.000205 -4.816791 0.014108
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00409 } 6.00409
scf: 3 -3933.174906 -3933.174830 -3933.174830 0.000165 -4.816149 0.000588
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00409 } 6.00409
scf: 4 -3933.174833 -3933.174830 -3933.174830 0.000045 -4.816060 0.000431
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00409 } 6.00409
scf: 5 -3933.174834 -3933.174831 -3933.174831 0.000031 -4.815911 0.000169
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00409 } 6.00409
scf: 6 -3933.174831 -3933.174831 -3933.174831 0.000007 -4.815897 0.000098
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00409 } 6.00409
scf: 7 -3933.174831 -3933.174831 -3933.174831 0.000005 -4.815890 0.000037
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00409 } 6.00409
scf: 8 -3933.174831 -3933.174831 -3933.174831 0.000001 -4.815889 0.000011
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00409 } 6.00409
scf: 9 -3933.174831 -3933.174831 -3933.174831 0.000001 -4.815889 0.000004
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00409 } 6.00409
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007294
max |H_out - H_in| (eV) : 0.0000042414
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1748
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00409 } 6.00409
siesta: Atomic forces (eV/Ang):
1 -0.010316 0.005956 0.000000
2 0.009938 -0.005738 0.000000
3 -0.080355 0.166245 0.084052
4 -0.100623 -0.174175 0.095823
5 0.184101 0.013516 0.084032
6 0.080345 -0.166195 -0.084032
7 0.100528 0.174230 -0.095823
8 -0.184150 -0.013533 -0.084053
----------------------------------------
Tot -0.000530 0.000307 -0.000001
----------------------------------------
Max 0.184150
Res 0.104912 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.184150 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.62 1.74 1.08 0.02 0.01 0.11
(Free)E + p*V (eV/cell) -3934.1773
Target enthalpy (eV/cell) -3933.1748
siesta: Stress tensor (static) (eV/Ang**3):
0.001011 0.000067 0.000008
0.000067 0.001088 0.000014
0.000008 0.000014 0.000674
siesta: Pressure (static): -1.48096673 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.001011 0.000067 0.000008
0.000067 0.001088 0.000014
0.000008 0.000014 0.000674
siesta: Pressure (total): -1.48096673 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26817 0.03245 -0.000 -0.000 0.032
1 2 4s 0.84401 0.04473 0.000 0.000 0.045
1 3 4py 0.21403 0.03252 0.000 -0.000 0.033
1 4 4pz 0.21623 0.02665 -0.000 -0.000 0.027
1 5 4px 0.21407 0.03249 -0.000 0.000 0.032
1 6 3dxy 1.11365 0.67930 0.008 -0.000 0.679
1 7 3dyz 1.01626 0.41796 -0.009 -0.000 0.418
1 8 3dz2 1.17714 0.92991 0.000 0.000 0.930
1 9 3dxz 1.01622 0.41814 0.009 0.000 0.418
1 10 3dx2-y2 1.11331 0.67898 -0.008 -0.000 0.679
1 11 3dxy -0.15507 0.01440 -0.004 0.000 -0.014
1 12 3dyz -0.17984 0.00618 0.004 -0.000 0.005
1 13 3dz2 -0.09909 0.01275 -0.000 -0.000 -0.013
1 14 3dxz -0.17953 0.00631 -0.004 -0.000 0.005
1 15 3dx2-y2 -0.15502 0.01445 0.004 0.000 -0.014
1 Total 5.88820 3.26173 -0.000 -0.000 3.262
2 1 4s -0.26816 0.03245 -0.000 -0.000 0.032
2 2 4s 0.84401 0.04473 0.000 0.000 0.045
2 3 4py 0.21403 0.03252 0.000 -0.000 0.033
2 4 4pz 0.21623 0.02665 0.000 0.000 0.027
2 5 4px 0.21407 0.03249 -0.000 0.000 0.032
2 6 3dxy 1.11365 0.67930 0.008 -0.000 0.679
2 7 3dyz 1.01626 0.41796 -0.009 -0.000 0.418
2 8 3dz2 1.17714 0.92991 0.000 0.000 0.930
2 9 3dxz 1.01621 0.41814 0.009 0.000 0.418
2 10 3dx2-y2 1.11331 0.67898 -0.008 -0.000 0.679
2 11 3dxy -0.15507 0.01440 -0.004 0.000 -0.014
2 12 3dyz -0.17984 0.00618 0.004 -0.000 0.005
2 13 3dz2 -0.09909 0.01275 -0.000 -0.000 -0.013
2 14 3dxz -0.17953 0.00631 -0.004 -0.000 0.005
2 15 3dx2-y2 -0.15502 0.01445 0.004 0.000 -0.014
2 Total 5.88820 3.26173 -0.000 -0.000 3.262
----------------------------------------------------------------
Total 11.77640 6.52346 -0.000 -0.000 6.523
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87589 0.01153 0.000 -0.000 -0.012
3 2 4s 0.04207 0.00515 -0.000 0.000 0.005
3 3 4py 1.70570 0.00565 0.000 0.004 -0.004
3 4 4pz 1.70790 0.02191 0.003 -0.005 -0.021
3 5 4px 1.50524 0.05538 -0.003 0.000 -0.055
3 6 4py 0.03226 0.00557 0.000 -0.001 -0.005
3 7 4pz 0.01105 0.00730 -0.001 0.001 -0.007
3 8 4px 0.10420 0.00227 0.001 -0.000 0.002
3 9 4Pdxy 0.01191 0.00243 -0.000 0.000 0.002
3 10 4Pdyz 0.00876 0.00133 0.000 -0.000 0.001
3 11 4Pdz2 0.01140 0.00238 0.000 -0.000 0.002
3 12 4Pdxz 0.00929 0.00187 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01133 0.00247 -0.000 0.000 0.002
3 Total 7.03700 0.08661 0.000 -0.000 -0.087
4 1 4s 1.87594 0.01153 0.000 0.000 -0.012
4 2 4s 0.04209 0.00517 -0.000 -0.000 0.005
4 3 4py 1.70540 0.00579 0.000 -0.004 -0.004
4 4 4pz 1.70903 0.02162 0.003 0.005 -0.021
4 5 4px 1.50663 0.05559 -0.003 -0.000 -0.056
4 6 4py 0.03231 0.00549 0.000 0.001 -0.005
4 7 4pz 0.01062 0.00726 -0.001 -0.001 -0.007
4 8 4px 0.10327 0.00244 0.001 0.000 0.002
4 9 4Pdxy 0.01188 0.00241 -0.000 -0.000 0.002
4 10 4Pdyz 0.00871 0.00132 0.000 0.000 0.001
4 11 4Pdz2 0.01135 0.00237 0.000 0.000 0.002
4 12 4Pdxz 0.00928 0.00186 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01130 0.00246 -0.000 -0.000 0.002
4 Total 7.03779 0.08647 0.000 0.000 -0.086
5 1 4s 1.87589 0.01153 -0.000 0.000 -0.012
5 2 4s 0.04207 0.00515 0.000 -0.000 0.005
5 3 4py 1.40568 0.08124 0.000 0.000 -0.081
5 4 4pz 1.70789 0.02192 -0.006 -0.000 -0.021
5 5 4px 1.80525 0.02273 0.005 0.000 0.022
5 6 4py 0.13965 0.00612 -0.000 0.000 0.006
5 7 4pz 0.01105 0.00730 0.001 -0.000 -0.007
5 8 4px -0.00319 0.00948 -0.001 -0.000 -0.009
5 9 4Pdxy 0.01106 0.00250 -0.000 0.000 0.002
5 10 4Pdyz 0.00958 0.00215 -0.000 -0.000 0.002
5 11 4Pdz2 0.01140 0.00238 -0.000 -0.000 0.002
5 12 4Pdxz 0.00847 0.00106 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01219 0.00241 0.000 0.000 0.002
5 Total 7.03700 0.08661 -0.000 0.000 -0.087
6 1 4s 1.87589 0.01153 0.000 -0.000 -0.012
6 2 4s 0.04207 0.00515 -0.000 0.000 0.005
6 3 4py 1.70570 0.00564 0.000 0.004 -0.004
6 4 4pz 1.70789 0.02192 0.003 -0.005 -0.021
6 5 4px 1.50523 0.05538 -0.003 0.000 -0.055
6 6 4py 0.03226 0.00557 0.000 -0.001 -0.005
6 7 4pz 0.01105 0.00730 -0.001 0.001 -0.007
6 8 4px 0.10420 0.00226 0.001 -0.000 0.002
6 9 4Pdxy 0.01192 0.00243 -0.000 0.000 0.002
6 10 4Pdyz 0.00876 0.00133 0.000 -0.000 0.001
6 11 4Pdz2 0.01140 0.00238 0.000 -0.000 0.002
6 12 4Pdxz 0.00929 0.00187 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01133 0.00247 -0.000 0.000 0.002
6 Total 7.03700 0.08661 0.000 -0.000 -0.087
7 1 4s 1.87594 0.01153 0.000 0.000 -0.012
7 2 4s 0.04209 0.00517 -0.000 -0.000 0.005
7 3 4py 1.70541 0.00579 0.000 -0.004 -0.004
7 4 4pz 1.70903 0.02162 0.003 0.005 -0.021
7 5 4px 1.50663 0.05559 -0.003 -0.000 -0.056
7 6 4py 0.03230 0.00549 0.000 0.001 -0.005
7 7 4pz 0.01062 0.00726 -0.001 -0.001 -0.007
7 8 4px 0.10327 0.00244 0.001 0.000 0.002
7 9 4Pdxy 0.01188 0.00241 -0.000 -0.000 0.002
7 10 4Pdyz 0.00871 0.00132 0.000 0.000 0.001
7 11 4Pdz2 0.01135 0.00237 0.000 0.000 0.002
7 12 4Pdxz 0.00928 0.00186 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01130 0.00246 -0.000 -0.000 0.002
7 Total 7.03779 0.08647 0.000 0.000 -0.086
8 1 4s 1.87589 0.01153 -0.000 0.000 -0.012
8 2 4s 0.04207 0.00515 0.000 -0.000 0.005
8 3 4py 1.40569 0.08124 0.000 0.000 -0.081
8 4 4pz 1.70790 0.02191 -0.006 -0.000 -0.021
8 5 4px 1.80525 0.02273 0.005 0.000 0.022
8 6 4py 0.13964 0.00612 -0.000 0.000 0.006
8 7 4pz 0.01105 0.00730 0.001 -0.000 -0.007
8 8 4px -0.00319 0.00948 -0.001 -0.000 -0.009
8 9 4Pdxy 0.01106 0.00250 -0.000 0.000 0.002
8 10 4Pdyz 0.00958 0.00215 -0.000 -0.000 0.002
8 11 4Pdz2 0.01140 0.00238 -0.000 -0.000 0.002
8 12 4Pdxz 0.00847 0.00106 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01219 0.00241 0.000 0.000 0.002
8 Total 7.03700 0.08661 -0.000 0.000 -0.087
----------------------------------------------------------------
Total 54.00000 6.00409 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 9
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.459611 0.000000 0.000000
-3.229806 5.594187 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.459611 6.459611 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1084.0683
<dSpData1D:S at geom step 9
<sparsity:sparsity for geom step 9
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 10
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 9
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00354 } 6.00354
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1446.931 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.160803 -3933.176296 -3933.176296 0.001076 -4.810883 0.002280
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00406 } 6.00406
scf: 2 -3933.176185 -3933.176287 -3933.176287 0.000202 -4.812001 0.013808
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00406 } 6.00406
scf: 3 -3933.176370 -3933.176297 -3933.176297 0.000163 -4.810859 0.000586
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00406 } 6.00406
scf: 4 -3933.176299 -3933.176297 -3933.176297 0.000045 -4.810771 0.000430
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00406 } 6.00406
scf: 5 -3933.176300 -3933.176297 -3933.176297 0.000031 -4.810622 0.000171
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00406 } 6.00406
scf: 6 -3933.176297 -3933.176297 -3933.176297 0.000007 -4.810609 0.000109
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00406 } 6.00406
scf: 7 -3933.176297 -3933.176297 -3933.176297 0.000002 -4.810604 0.000074
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00406 } 6.00406
scf: 8 -3933.176297 -3933.176297 -3933.176297 0.000004 -4.810600 0.000010
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00406 } 6.00406
scf: 9 -3933.176297 -3933.176297 -3933.176297 0.000001 -4.810600 0.000004
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00406 } 6.00406
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007534
max |H_out - H_in| (eV) : 0.0000036141
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1763
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00406 } 6.00406
siesta: Atomic forces (eV/Ang):
1 -0.011810 0.006818 -0.000000
2 0.011442 -0.006606 -0.000000
3 -0.075482 0.161700 0.077412
4 -0.098650 -0.170749 0.090869
5 0.177721 0.015475 0.077383
6 0.075459 -0.161648 -0.077383
7 0.098548 0.170808 -0.090869
8 -0.177777 -0.015481 -0.077412
----------------------------------------
Tot -0.000550 0.000318 -0.000001
----------------------------------------
Max 0.177777
Res 0.101232 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.177777 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.53 1.66 1.00 0.03 0.02 0.11
(Free)E + p*V (eV/cell) -3934.1228
Target enthalpy (eV/cell) -3933.1763
siesta: Stress tensor (static) (eV/Ang**3):
0.000956 0.000071 0.000010
0.000071 0.001038 0.000017
0.000010 0.000017 0.000626
siesta: Pressure (static): -1.39890068 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000956 0.000071 0.000010
0.000071 0.001038 0.000017
0.000010 0.000017 0.000626
siesta: Pressure (total): -1.39890068 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26789 0.03238 -0.000 -0.000 0.032
1 2 4s 0.84431 0.04468 0.000 0.000 0.045
1 3 4py 0.21396 0.03252 0.000 -0.000 0.033
1 4 4pz 0.21623 0.02662 -0.000 -0.000 0.027
1 5 4px 0.21401 0.03248 -0.000 0.000 0.032
1 6 3dxy 1.11413 0.67940 0.008 -0.000 0.679
1 7 3dyz 1.01645 0.41772 -0.009 -0.000 0.418
1 8 3dz2 1.17789 0.93020 0.000 0.000 0.930
1 9 3dxz 1.01639 0.41792 0.009 0.000 0.418
1 10 3dx2-y2 1.11375 0.67903 -0.008 -0.000 0.679
1 11 3dxy -0.15543 0.01464 -0.004 0.000 -0.014
1 12 3dyz -0.17995 0.00613 0.004 -0.000 0.005
1 13 3dz2 -0.09972 0.01320 -0.000 -0.000 -0.013
1 14 3dxz -0.17960 0.00628 -0.004 -0.000 0.005
1 15 3dx2-y2 -0.15536 0.01470 0.004 0.000 -0.014
1 Total 5.88915 3.26048 -0.000 -0.000 3.260
2 1 4s -0.26788 0.03238 -0.000 -0.000 0.032
2 2 4s 0.84431 0.04468 0.000 0.000 0.045
2 3 4py 0.21396 0.03252 0.000 -0.000 0.033
2 4 4pz 0.21624 0.02662 -0.000 -0.000 0.027
2 5 4px 0.21401 0.03248 -0.000 0.000 0.032
2 6 3dxy 1.11413 0.67940 0.008 -0.000 0.679
2 7 3dyz 1.01645 0.41772 -0.009 -0.000 0.418
2 8 3dz2 1.17789 0.93019 0.000 0.000 0.930
2 9 3dxz 1.01639 0.41792 0.009 0.000 0.418
2 10 3dx2-y2 1.11375 0.67903 -0.008 -0.000 0.679
2 11 3dxy -0.15543 0.01465 -0.004 0.000 -0.014
2 12 3dyz -0.17995 0.00613 0.004 -0.000 0.005
2 13 3dz2 -0.09972 0.01320 -0.000 -0.000 -0.013
2 14 3dxz -0.17960 0.00628 -0.004 -0.000 0.005
2 15 3dx2-y2 -0.15536 0.01470 0.004 0.000 -0.014
2 Total 5.88916 3.26048 -0.000 -0.000 3.260
----------------------------------------------------------------
Total 11.77831 6.52095 -0.000 -0.000 6.521
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87573 0.01153 0.000 -0.000 -0.012
3 2 4s 0.04211 0.00515 -0.000 0.000 0.005
3 3 4py 1.70562 0.00549 0.000 0.004 -0.003
3 4 4pz 1.70762 0.02181 0.003 -0.005 -0.021
3 5 4px 1.50481 0.05517 -0.003 0.000 -0.055
3 6 4py 0.03232 0.00563 0.000 -0.001 -0.006
3 7 4pz 0.01119 0.00734 -0.001 0.001 -0.007
3 8 4px 0.10445 0.00219 0.001 -0.000 0.002
3 9 4Pdxy 0.01194 0.00244 -0.000 0.000 0.002
3 10 4Pdyz 0.00877 0.00133 0.000 -0.000 0.001
3 11 4Pdz2 0.01143 0.00239 0.000 -0.000 0.002
3 12 4Pdxz 0.00930 0.00188 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01135 0.00248 -0.000 0.000 0.002
3 Total 7.03665 0.08620 0.000 -0.000 -0.086
4 1 4s 1.87579 0.01153 0.000 0.000 -0.012
4 2 4s 0.04213 0.00516 -0.000 -0.000 0.005
4 3 4py 1.70528 0.00566 0.000 -0.004 -0.004
4 4 4pz 1.70890 0.02148 0.003 0.005 -0.021
4 5 4px 1.50640 0.05540 -0.003 -0.000 -0.055
4 6 4py 0.03237 0.00553 0.000 0.001 -0.005
4 7 4pz 0.01070 0.00729 -0.001 -0.001 -0.007
4 8 4px 0.10339 0.00239 0.001 0.000 0.002
4 9 4Pdxy 0.01190 0.00241 -0.000 -0.000 0.002
4 10 4Pdyz 0.00871 0.00132 0.000 0.000 0.001
4 11 4Pdz2 0.01137 0.00237 0.000 0.000 0.002
4 12 4Pdxz 0.00928 0.00187 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01132 0.00247 -0.000 -0.000 0.002
4 Total 7.03755 0.08605 0.000 0.000 -0.086
5 1 4s 1.87573 0.01153 -0.000 0.000 -0.012
5 2 4s 0.04211 0.00515 0.000 -0.000 0.005
5 3 4py 1.40518 0.08104 0.000 0.000 -0.081
5 4 4pz 1.70761 0.02181 -0.005 -0.000 -0.021
5 5 4px 1.80525 0.02296 0.005 0.000 0.022
5 6 4py 0.13993 0.00605 -0.000 0.000 0.006
5 7 4pz 0.01119 0.00734 0.001 -0.000 -0.007
5 8 4px -0.00316 0.00953 -0.001 -0.000 -0.009
5 9 4Pdxy 0.01108 0.00250 -0.000 0.000 0.003
5 10 4Pdyz 0.00959 0.00215 -0.000 -0.000 0.002
5 11 4Pdz2 0.01144 0.00239 -0.000 -0.000 0.002
5 12 4Pdxz 0.00848 0.00106 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01222 0.00241 0.000 0.000 0.002
5 Total 7.03665 0.08620 -0.000 0.000 -0.086
6 1 4s 1.87573 0.01153 0.000 -0.000 -0.012
6 2 4s 0.04211 0.00515 -0.000 0.000 0.005
6 3 4py 1.70562 0.00549 0.000 0.004 -0.003
6 4 4pz 1.70761 0.02181 0.003 -0.005 -0.021
6 5 4px 1.50480 0.05517 -0.003 0.000 -0.055
6 6 4py 0.03232 0.00563 0.000 -0.001 -0.006
6 7 4pz 0.01119 0.00734 -0.001 0.001 -0.007
6 8 4px 0.10445 0.00219 0.001 -0.000 0.002
6 9 4Pdxy 0.01194 0.00244 -0.000 0.000 0.002
6 10 4Pdyz 0.00877 0.00133 0.000 -0.000 0.001
6 11 4Pdz2 0.01144 0.00239 0.000 -0.000 0.002
6 12 4Pdxz 0.00930 0.00188 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01135 0.00248 -0.000 0.000 0.002
6 Total 7.03665 0.08620 0.000 -0.000 -0.086
7 1 4s 1.87579 0.01153 0.000 0.000 -0.012
7 2 4s 0.04213 0.00516 -0.000 -0.000 0.005
7 3 4py 1.70528 0.00566 0.000 -0.004 -0.004
7 4 4pz 1.70890 0.02148 0.003 0.005 -0.021
7 5 4px 1.50639 0.05540 -0.003 -0.000 -0.055
7 6 4py 0.03237 0.00553 0.000 0.001 -0.005
7 7 4pz 0.01070 0.00729 -0.001 -0.001 -0.007
7 8 4px 0.10340 0.00239 0.001 0.000 0.002
7 9 4Pdxy 0.01190 0.00241 -0.000 -0.000 0.002
7 10 4Pdyz 0.00871 0.00132 0.000 0.000 0.001
7 11 4Pdz2 0.01137 0.00237 0.000 0.000 0.002
7 12 4Pdxz 0.00928 0.00187 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01132 0.00247 -0.000 -0.000 0.002
7 Total 7.03755 0.08605 0.000 0.000 -0.086
8 1 4s 1.87573 0.01153 -0.000 0.000 -0.012
8 2 4s 0.04211 0.00515 0.000 -0.000 0.005
8 3 4py 1.40519 0.08104 0.000 0.000 -0.081
8 4 4pz 1.70762 0.02181 -0.005 -0.000 -0.021
8 5 4px 1.80525 0.02296 0.005 0.000 0.022
8 6 4py 0.13992 0.00605 -0.000 0.000 0.006
8 7 4pz 0.01119 0.00734 0.001 -0.000 -0.007
8 8 4px -0.00316 0.00953 -0.001 -0.000 -0.009
8 9 4Pdxy 0.01108 0.00250 -0.000 0.000 0.003
8 10 4Pdyz 0.00959 0.00215 -0.000 -0.000 0.002
8 11 4Pdz2 0.01143 0.00239 -0.000 -0.000 0.002
8 12 4Pdxz 0.00848 0.00106 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01222 0.00241 0.000 0.000 0.002
8 Total 7.03665 0.08620 -0.000 0.000 -0.086
----------------------------------------------------------------
Total 54.00000 6.00406 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 10
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.458317 0.000000 0.000000
-3.229159 5.593067 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.458317 6.458317 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1083.6341
<dSpData1D:S at geom step 10
<sparsity:sparsity for geom step 10
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 11
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 10
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00351 } 6.00351
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1447.511 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.162159 -3933.177695 -3933.177695 0.001078 -4.806145 0.002222
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00403 } 6.00403
scf: 2 -3933.177588 -3933.177686 -3933.177686 0.000198 -4.807258 0.013429
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00403 } 6.00403
scf: 3 -3933.177767 -3933.177696 -3933.177696 0.000159 -4.806120 0.000583
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00403 } 6.00403
scf: 4 -3933.177699 -3933.177696 -3933.177696 0.000045 -4.806032 0.000428
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00402 } 6.00402
scf: 5 -3933.177700 -3933.177696 -3933.177696 0.000031 -4.805884 0.000168
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00402 } 6.00402
scf: 6 -3933.177696 -3933.177696 -3933.177696 0.000007 -4.805870 0.000094
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00402 } 6.00402
scf: 7 -3933.177696 -3933.177696 -3933.177696 0.000005 -4.805862 0.000019
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00402 } 6.00402
scf: 8 -3933.177696 -3933.177696 -3933.177696 0.000001 -4.805861 0.000007
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00402 } 6.00402
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000008681
max |H_out - H_in| (eV) : 0.0000066979
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1777
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00402 } 6.00402
siesta: Atomic forces (eV/Ang):
1 -0.013323 0.007692 0.000000
2 0.012970 -0.007488 -0.000000
3 -0.070589 0.157147 0.070738
4 -0.096672 -0.167318 0.085900
5 0.171325 0.017449 0.070709
6 0.070551 -0.157096 -0.070709
7 0.096565 0.167379 -0.085900
8 -0.171387 -0.017441 -0.070739
----------------------------------------
Tot -0.000560 0.000323 -0.000001
----------------------------------------
Max 0.171387
Res 0.097591 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.171387 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.44 1.58 0.92 0.03 0.02 0.12
(Free)E + p*V (eV/cell) -3934.0682
Target enthalpy (eV/cell) -3933.1777
siesta: Stress tensor (static) (eV/Ang**3):
0.000901 0.000075 0.000011
0.000075 0.000987 0.000019
0.000011 0.000019 0.000577
siesta: Pressure (static): -1.31657181 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000901 0.000075 0.000011
0.000075 0.000987 0.000019
0.000011 0.000019 0.000577
siesta: Pressure (total): -1.31657181 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26761 0.03232 -0.000 -0.000 0.032
1 2 4s 0.84461 0.04463 0.000 0.000 0.045
1 3 4py 0.21389 0.03251 -0.000 -0.000 0.033
1 4 4pz 0.21624 0.02660 -0.000 -0.000 0.027
1 5 4px 0.21394 0.03247 -0.000 0.000 0.032
1 6 3dxy 1.11461 0.67950 0.008 -0.000 0.679
1 7 3dyz 1.01663 0.41748 -0.009 -0.000 0.417
1 8 3dz2 1.17864 0.93048 0.000 0.000 0.930
1 9 3dxz 1.01656 0.41770 0.009 0.000 0.418
1 10 3dx2-y2 1.11418 0.67908 -0.008 -0.000 0.679
1 11 3dxy -0.15579 0.01489 -0.004 0.000 -0.014
1 12 3dyz -0.18007 0.00608 0.004 -0.000 0.004
1 13 3dz2 -0.10036 0.01364 -0.000 -0.000 -0.014
1 14 3dxz -0.17967 0.00625 -0.004 -0.000 0.005
1 15 3dx2-y2 -0.15570 0.01495 0.004 0.000 -0.014
1 Total 5.89011 3.25922 -0.000 -0.000 3.259
2 1 4s -0.26760 0.03231 -0.000 -0.000 0.032
2 2 4s 0.84461 0.04463 0.000 0.000 0.045
2 3 4py 0.21389 0.03251 -0.000 -0.000 0.033
2 4 4pz 0.21624 0.02660 -0.000 -0.000 0.027
2 5 4px 0.21394 0.03247 -0.000 0.000 0.032
2 6 3dxy 1.11461 0.67951 0.008 -0.000 0.679
2 7 3dyz 1.01663 0.41748 -0.009 -0.000 0.417
2 8 3dz2 1.17864 0.93048 0.000 0.000 0.930
2 9 3dxz 1.01656 0.41770 0.009 0.000 0.418
2 10 3dx2-y2 1.11418 0.67909 -0.008 -0.000 0.679
2 11 3dxy -0.15579 0.01489 -0.004 0.000 -0.014
2 12 3dyz -0.18007 0.00608 0.004 -0.000 0.004
2 13 3dz2 -0.10036 0.01364 -0.000 -0.000 -0.014
2 14 3dxz -0.17967 0.00625 -0.004 -0.000 0.005
2 15 3dx2-y2 -0.15570 0.01495 0.004 0.000 -0.014
2 Total 5.89011 3.25922 -0.000 -0.000 3.259
----------------------------------------------------------------
Total 11.78022 6.51845 -0.000 -0.000 6.518
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87557 0.01152 0.000 -0.000 -0.012
3 2 4s 0.04215 0.00514 -0.000 0.000 0.005
3 3 4py 1.70554 0.00534 0.000 0.004 -0.003
3 4 4pz 1.70733 0.02171 0.003 -0.005 -0.021
3 5 4px 1.50438 0.05495 -0.003 0.000 -0.055
3 6 4py 0.03237 0.00568 0.000 -0.001 -0.006
3 7 4pz 0.01133 0.00737 -0.001 0.001 -0.007
3 8 4px 0.10470 0.00212 0.001 -0.000 0.002
3 9 4Pdxy 0.01197 0.00245 -0.000 0.000 0.002
3 10 4Pdyz 0.00879 0.00134 0.000 -0.000 0.001
3 11 4Pdz2 0.01147 0.00240 0.000 -0.000 0.002
3 12 4Pdxz 0.00931 0.00188 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01137 0.00249 -0.000 0.000 0.002
3 Total 7.03630 0.08580 0.000 -0.000 -0.086
4 1 4s 1.87564 0.01153 0.000 0.000 -0.012
4 2 4s 0.04217 0.00516 -0.000 -0.000 0.005
4 3 4py 1.70515 0.00552 0.000 -0.004 -0.004
4 4 4pz 1.70878 0.02133 0.003 0.005 -0.021
4 5 4px 1.50616 0.05522 -0.003 -0.000 -0.055
4 6 4py 0.03243 0.00558 0.000 0.001 -0.005
4 7 4pz 0.01078 0.00732 -0.001 -0.001 -0.007
4 8 4px 0.10352 0.00235 0.001 0.000 0.002
4 9 4Pdxy 0.01193 0.00242 -0.000 -0.000 0.002
4 10 4Pdyz 0.00872 0.00133 0.000 0.000 0.001
4 11 4Pdz2 0.01140 0.00238 0.000 0.000 0.002
4 12 4Pdxz 0.00929 0.00187 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01133 0.00247 -0.000 -0.000 0.002
4 Total 7.03730 0.08562 0.000 0.000 -0.086
5 1 4s 1.87557 0.01152 -0.000 0.000 -0.012
5 2 4s 0.04215 0.00514 0.000 -0.000 0.005
5 3 4py 1.40467 0.08084 0.000 0.000 -0.081
5 4 4pz 1.70733 0.02171 -0.005 -0.000 -0.021
5 5 4px 1.80525 0.02319 0.005 0.000 0.023
5 6 4py 0.14021 0.00598 -0.000 0.000 0.006
5 7 4pz 0.01133 0.00737 0.001 -0.000 -0.007
5 8 4px -0.00313 0.00959 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01110 0.00251 -0.000 0.000 0.003
5 10 4Pdyz 0.00960 0.00216 -0.000 -0.000 0.002
5 11 4Pdz2 0.01147 0.00240 -0.000 -0.000 0.002
5 12 4Pdxz 0.00850 0.00106 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01224 0.00242 0.000 0.000 0.002
5 Total 7.03629 0.08580 -0.000 0.000 -0.086
6 1 4s 1.87557 0.01152 0.000 -0.000 -0.012
6 2 4s 0.04215 0.00514 -0.000 0.000 0.005
6 3 4py 1.70554 0.00534 0.000 0.004 -0.003
6 4 4pz 1.70733 0.02171 0.003 -0.005 -0.021
6 5 4px 1.50438 0.05495 -0.003 0.000 -0.055
6 6 4py 0.03237 0.00568 0.000 -0.001 -0.006
6 7 4pz 0.01133 0.00737 -0.001 0.001 -0.007
6 8 4px 0.10471 0.00212 0.001 -0.000 0.002
6 9 4Pdxy 0.01197 0.00245 -0.000 0.000 0.002
6 10 4Pdyz 0.00879 0.00134 0.000 -0.000 0.001
6 11 4Pdz2 0.01147 0.00240 0.000 -0.000 0.002
6 12 4Pdxz 0.00931 0.00188 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01137 0.00249 -0.000 0.000 0.002
6 Total 7.03629 0.08580 0.000 -0.000 -0.086
7 1 4s 1.87564 0.01153 0.000 0.000 -0.012
7 2 4s 0.04217 0.00516 -0.000 -0.000 0.005
7 3 4py 1.70515 0.00552 0.000 -0.004 -0.004
7 4 4pz 1.70878 0.02133 0.003 0.005 -0.021
7 5 4px 1.50616 0.05522 -0.003 -0.000 -0.055
7 6 4py 0.03243 0.00558 0.000 0.001 -0.005
7 7 4pz 0.01078 0.00732 -0.001 -0.001 -0.007
7 8 4px 0.10352 0.00235 0.001 0.000 0.002
7 9 4Pdxy 0.01193 0.00242 -0.000 -0.000 0.002
7 10 4Pdyz 0.00872 0.00133 0.000 0.000 0.001
7 11 4Pdz2 0.01140 0.00238 0.000 0.000 0.002
7 12 4Pdxz 0.00929 0.00187 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01133 0.00247 -0.000 -0.000 0.002
7 Total 7.03730 0.08562 0.000 0.000 -0.086
8 1 4s 1.87557 0.01152 -0.000 0.000 -0.012
8 2 4s 0.04215 0.00514 0.000 -0.000 0.005
8 3 4py 1.40468 0.08085 0.000 0.000 -0.081
8 4 4pz 1.70733 0.02171 -0.005 -0.000 -0.021
8 5 4px 1.80525 0.02319 0.005 0.000 0.023
8 6 4py 0.14020 0.00598 -0.000 0.000 0.006
8 7 4pz 0.01133 0.00737 0.001 -0.000 -0.007
8 8 4px -0.00313 0.00959 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01110 0.00251 -0.000 0.000 0.003
8 10 4Pdyz 0.00960 0.00216 -0.000 -0.000 0.002
8 11 4Pdz2 0.01147 0.00240 -0.000 -0.000 0.002
8 12 4Pdxz 0.00850 0.00106 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01224 0.00242 0.000 0.000 0.002
8 Total 7.03630 0.08580 -0.000 0.000 -0.086
----------------------------------------------------------------
Total 54.00000 6.00402 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 11
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.457023 0.000000 0.000000
-3.228512 5.591946 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.457023 6.457023 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1083.1999
<dSpData1D:S at geom step 11
<sparsity:sparsity for geom step 11
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 12
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 11
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1448.091 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.163445 -3933.179026 -3933.179026 0.001078 -4.800948 0.002163
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00399 } 6.00399
scf: 2 -3933.178923 -3933.179017 -3933.179017 0.000195 -4.802057 0.013048
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00399 } 6.00399
scf: 3 -3933.179095 -3933.179026 -3933.179026 0.000156 -4.801428 0.000581
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00399 } 6.00399
scf: 4 -3933.179029 -3933.179027 -3933.179027 0.000045 -4.800835 0.000428
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00399 } 6.00399
scf: 5 -3933.179030 -3933.179027 -3933.179027 0.000031 -4.800686 0.000168
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00399 } 6.00399
scf: 6 -3933.179027 -3933.179027 -3933.179027 0.000007 -4.800672 0.000094
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00399 } 6.00399
scf: 7 -3933.179027 -3933.179027 -3933.179027 0.000005 -4.800664 0.000018
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00399 } 6.00399
scf: 8 -3933.179027 -3933.179027 -3933.179027 0.000001 -4.800664 0.000007
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00399 } 6.00399
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007583
max |H_out - H_in| (eV) : 0.0000067405
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1790
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00399 } 6.00399
siesta: Atomic forces (eV/Ang):
1 -0.014857 0.008578 0.000000
2 0.014514 -0.008380 -0.000000
3 -0.065675 0.152586 0.064039
4 -0.094686 -0.163878 0.080912
5 0.164909 0.019436 0.063999
6 0.065622 -0.152533 -0.063999
7 0.094579 0.163940 -0.080912
8 -0.164981 -0.019416 -0.064039
----------------------------------------
Tot -0.000576 0.000332 -0.000000
----------------------------------------
Max 0.164981
Res 0.093995 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.164981 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.35 1.50 0.85 0.03 0.02 0.13
(Free)E + p*V (eV/cell) -3934.0132
Target enthalpy (eV/cell) -3933.1790
siesta: Stress tensor (static) (eV/Ang**3):
0.000846 0.000079 0.000012
0.000079 0.000937 0.000021
0.000012 0.000021 0.000528
siesta: Pressure (static): -1.23388883 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000846 0.000079 0.000012
0.000079 0.000937 0.000021
0.000012 0.000021 0.000528
siesta: Pressure (total): -1.23388883 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26733 0.03225 -0.000 -0.000 0.032
1 2 4s 0.84491 0.04458 0.000 0.000 0.045
1 3 4py 0.21381 0.03250 -0.000 -0.000 0.033
1 4 4pz 0.21625 0.02658 -0.000 -0.000 0.027
1 5 4px 0.21387 0.03246 0.000 0.000 0.032
1 6 3dxy 1.11510 0.67961 0.008 -0.000 0.680
1 7 3dyz 1.01681 0.41724 -0.009 -0.000 0.417
1 8 3dz2 1.17939 0.93077 0.000 0.000 0.931
1 9 3dxz 1.01673 0.41748 0.009 0.000 0.417
1 10 3dx2-y2 1.11461 0.67914 -0.008 -0.000 0.679
1 11 3dxy -0.15614 0.01514 -0.004 0.000 -0.015
1 12 3dyz -0.18018 0.00603 0.004 -0.000 0.004
1 13 3dz2 -0.10099 0.01409 -0.000 -0.000 -0.014
1 14 3dxz -0.17974 0.00621 -0.004 -0.000 0.005
1 15 3dx2-y2 -0.15604 0.01520 0.004 0.000 -0.015
1 Total 5.89106 3.25797 -0.000 -0.000 3.258
2 1 4s -0.26733 0.03225 -0.000 -0.000 0.032
2 2 4s 0.84491 0.04458 0.000 0.000 0.045
2 3 4py 0.21381 0.03250 -0.000 -0.000 0.033
2 4 4pz 0.21625 0.02658 -0.000 -0.000 0.027
2 5 4px 0.21387 0.03246 0.000 0.000 0.032
2 6 3dxy 1.11510 0.67961 0.008 -0.000 0.680
2 7 3dyz 1.01681 0.41724 -0.009 -0.000 0.417
2 8 3dz2 1.17939 0.93077 0.000 0.000 0.931
2 9 3dxz 1.01673 0.41748 0.009 0.000 0.417
2 10 3dx2-y2 1.11461 0.67914 -0.008 -0.000 0.679
2 11 3dxy -0.15614 0.01514 -0.004 0.000 -0.015
2 12 3dyz -0.18018 0.00603 0.004 -0.000 0.004
2 13 3dz2 -0.10099 0.01409 -0.000 -0.000 -0.014
2 14 3dxz -0.17974 0.00621 -0.004 -0.000 0.005
2 15 3dx2-y2 -0.15604 0.01520 0.004 0.000 -0.015
2 Total 5.89106 3.25797 -0.000 -0.000 3.258
----------------------------------------------------------------
Total 11.78213 6.51594 -0.000 -0.000 6.516
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87541 0.01152 0.000 -0.000 -0.012
3 2 4s 0.04220 0.00514 -0.000 0.000 0.005
3 3 4py 1.70546 0.00520 0.000 0.004 -0.003
3 4 4pz 1.70705 0.02160 0.003 -0.005 -0.021
3 5 4px 1.50396 0.05474 -0.003 0.000 -0.055
3 6 4py 0.03242 0.00573 0.000 -0.001 -0.006
3 7 4pz 0.01147 0.00741 -0.001 0.001 -0.007
3 8 4px 0.10496 0.00205 0.001 -0.000 0.002
3 9 4Pdxy 0.01200 0.00245 -0.000 0.000 0.002
3 10 4Pdyz 0.00880 0.00134 0.000 -0.000 0.001
3 11 4Pdz2 0.01150 0.00240 0.000 -0.000 0.002
3 12 4Pdxz 0.00932 0.00189 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01139 0.00249 -0.000 0.000 0.002
3 Total 7.03594 0.08539 0.000 -0.000 -0.085
4 1 4s 1.87549 0.01153 0.000 0.000 -0.012
4 2 4s 0.04222 0.00516 -0.000 -0.000 0.005
4 3 4py 1.70502 0.00539 0.000 -0.004 -0.003
4 4 4pz 1.70865 0.02118 0.003 0.005 -0.020
4 5 4px 1.50593 0.05503 -0.003 -0.000 -0.055
4 6 4py 0.03250 0.00562 0.000 0.001 -0.006
4 7 4pz 0.01086 0.00735 -0.001 -0.001 -0.007
4 8 4px 0.10364 0.00230 0.001 0.000 0.002
4 9 4Pdxy 0.01195 0.00242 -0.000 -0.000 0.002
4 10 4Pdyz 0.00873 0.00133 0.000 0.000 0.001
4 11 4Pdz2 0.01142 0.00238 0.000 0.000 0.002
4 12 4Pdxz 0.00930 0.00187 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01135 0.00248 -0.000 -0.000 0.002
4 Total 7.03706 0.08520 0.000 0.000 -0.085
5 1 4s 1.87541 0.01152 -0.000 0.000 -0.012
5 2 4s 0.04220 0.00514 0.000 -0.000 0.005
5 3 4py 1.40417 0.08065 0.000 0.000 -0.081
5 4 4pz 1.70704 0.02160 -0.005 -0.000 -0.021
5 5 4px 1.80524 0.02343 0.005 0.000 0.023
5 6 4py 0.14049 0.00591 -0.000 0.000 0.006
5 7 4pz 0.01147 0.00741 0.001 -0.000 -0.007
5 8 4px -0.00310 0.00964 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01112 0.00252 -0.000 0.000 0.003
5 10 4Pdyz 0.00961 0.00216 -0.000 -0.000 0.002
5 11 4Pdz2 0.01150 0.00240 -0.000 -0.000 0.002
5 12 4Pdxz 0.00851 0.00107 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01227 0.00243 0.000 0.000 0.002
5 Total 7.03594 0.08539 -0.000 0.000 -0.085
6 1 4s 1.87541 0.01152 0.000 -0.000 -0.012
6 2 4s 0.04220 0.00514 -0.000 0.000 0.005
6 3 4py 1.70547 0.00520 0.000 0.004 -0.003
6 4 4pz 1.70704 0.02160 0.003 -0.005 -0.021
6 5 4px 1.50395 0.05474 -0.003 0.000 -0.055
6 6 4py 0.03243 0.00573 0.000 -0.001 -0.006
6 7 4pz 0.01147 0.00741 -0.001 0.001 -0.007
6 8 4px 0.10497 0.00205 0.001 -0.000 0.002
6 9 4Pdxy 0.01200 0.00245 -0.000 0.000 0.002
6 10 4Pdyz 0.00880 0.00134 0.000 -0.000 0.001
6 11 4Pdz2 0.01150 0.00240 0.000 -0.000 0.002
6 12 4Pdxz 0.00932 0.00189 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01139 0.00249 -0.000 0.000 0.002
6 Total 7.03594 0.08539 0.000 -0.000 -0.085
7 1 4s 1.87549 0.01153 0.000 0.000 -0.012
7 2 4s 0.04222 0.00516 -0.000 -0.000 0.005
7 3 4py 1.70503 0.00539 0.000 -0.004 -0.003
7 4 4pz 1.70865 0.02118 0.003 0.005 -0.020
7 5 4px 1.50593 0.05503 -0.003 -0.000 -0.055
7 6 4py 0.03250 0.00562 0.000 0.001 -0.006
7 7 4pz 0.01086 0.00735 -0.001 -0.001 -0.007
7 8 4px 0.10365 0.00230 0.001 0.000 0.002
7 9 4Pdxy 0.01195 0.00242 -0.000 -0.000 0.002
7 10 4Pdyz 0.00873 0.00133 0.000 0.000 0.001
7 11 4Pdz2 0.01142 0.00238 0.000 0.000 0.002
7 12 4Pdxz 0.00930 0.00187 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01135 0.00248 -0.000 -0.000 0.002
7 Total 7.03706 0.08520 0.000 0.000 -0.085
8 1 4s 1.87541 0.01152 -0.000 0.000 -0.012
8 2 4s 0.04220 0.00514 0.000 -0.000 0.005
8 3 4py 1.40418 0.08065 0.000 0.000 -0.081
8 4 4pz 1.70705 0.02160 -0.005 -0.000 -0.021
8 5 4px 1.80524 0.02342 0.005 0.000 0.023
8 6 4py 0.14049 0.00591 -0.000 0.000 0.006
8 7 4pz 0.01147 0.00741 0.001 -0.000 -0.007
8 8 4px -0.00310 0.00964 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01112 0.00252 -0.000 0.000 0.003
8 10 4Pdyz 0.00961 0.00216 -0.000 -0.000 0.002
8 11 4Pdz2 0.01150 0.00240 -0.000 -0.000 0.002
8 12 4Pdxz 0.00851 0.00107 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01227 0.00243 0.000 0.000 0.002
8 Total 7.03594 0.08539 -0.000 0.000 -0.085
----------------------------------------------------------------
Total 54.00000 6.00399 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 12
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.455729 0.000000 0.000000
-3.227865 5.590825 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.455729 6.455729 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.7658
<dSpData1D:S at geom step 12
<sparsity:sparsity for geom step 12
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 13
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 12
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1448.672 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.164663 -3933.180288 -3933.180288 0.001079 -4.796303 0.002123
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00396 } 6.00396
scf: 2 -3933.180189 -3933.180280 -3933.180280 0.000192 -4.796901 0.012796
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00396 } 6.00396
scf: 3 -3933.180355 -3933.180288 -3933.180288 0.000154 -4.796276 0.000578
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00396 } 6.00396
scf: 4 -3933.180291 -3933.180288 -3933.180288 0.000045 -4.796188 0.000428
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00396 } 6.00396
scf: 5 -3933.180292 -3933.180289 -3933.180289 0.000031 -4.796040 0.000172
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00396 } 6.00396
scf: 6 -3933.180289 -3933.180289 -3933.180289 0.000007 -4.796027 0.000113
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00395 } 6.00395
scf: 7 -3933.180289 -3933.180289 -3933.180289 0.000002 -4.796023 0.000075
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00395 } 6.00395
scf: 8 -3933.180289 -3933.180289 -3933.180289 0.000004 -4.796018 0.000010
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00395 } 6.00395
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000038404
max |H_out - H_in| (eV) : 0.0000098048
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1803
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00395 } 6.00395
siesta: Atomic forces (eV/Ang):
1 -0.016408 0.009473 -0.000000
2 0.016079 -0.009283 -0.000000
3 -0.060737 0.148016 0.057310
4 -0.092697 -0.160430 0.075910
5 0.158478 0.021440 0.057268
6 0.060672 -0.147966 -0.057268
7 0.092588 0.160493 -0.075910
8 -0.158554 -0.021409 -0.057310
----------------------------------------
Tot -0.000578 0.000334 -0.000001
----------------------------------------
Max 0.160493
Res 0.090453 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.160493 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.27 1.42 0.77 0.04 0.02 0.13
(Free)E + p*V (eV/cell) -3933.9581
Target enthalpy (eV/cell) -3933.1803
siesta: Stress tensor (static) (eV/Ang**3):
0.000790 0.000083 0.000014
0.000083 0.000886 0.000024
0.000014 0.000024 0.000479
siesta: Pressure (static): -1.15087769 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000790 0.000083 0.000014
0.000083 0.000886 0.000024
0.000014 0.000024 0.000479
siesta: Pressure (total): -1.15087769 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26705 0.03218 -0.000 -0.000 0.032
1 2 4s 0.84521 0.04453 0.000 0.000 0.045
1 3 4py 0.21374 0.03250 -0.000 -0.000 0.032
1 4 4pz 0.21625 0.02655 -0.000 -0.000 0.027
1 5 4px 0.21381 0.03245 0.000 0.000 0.032
1 6 3dxy 1.11558 0.67971 0.008 -0.000 0.680
1 7 3dyz 1.01699 0.41700 -0.009 -0.000 0.417
1 8 3dz2 1.18014 0.93105 0.000 0.000 0.931
1 9 3dxz 1.01689 0.41726 0.009 0.000 0.417
1 10 3dx2-y2 1.11505 0.67919 -0.008 -0.000 0.679
1 11 3dxy -0.15650 0.01539 -0.004 0.000 -0.015
1 12 3dyz -0.18029 0.00598 0.004 -0.000 0.004
1 13 3dz2 -0.10162 0.01453 -0.000 -0.000 -0.015
1 14 3dxz -0.17980 0.00618 -0.004 -0.000 0.005
1 15 3dx2-y2 -0.15638 0.01545 0.004 0.000 -0.015
1 Total 5.89202 3.25672 -0.000 -0.000 3.257
2 1 4s -0.26705 0.03218 -0.000 -0.000 0.032
2 2 4s 0.84521 0.04453 0.000 0.000 0.045
2 3 4py 0.21374 0.03250 -0.000 -0.000 0.032
2 4 4pz 0.21625 0.02655 -0.000 -0.000 0.027
2 5 4px 0.21381 0.03245 0.000 0.000 0.032
2 6 3dxy 1.11558 0.67971 0.008 -0.000 0.680
2 7 3dyz 1.01699 0.41700 -0.009 -0.000 0.417
2 8 3dz2 1.18014 0.93105 0.000 0.000 0.931
2 9 3dxz 1.01689 0.41727 0.009 0.000 0.417
2 10 3dx2-y2 1.11504 0.67919 -0.008 -0.000 0.679
2 11 3dxy -0.15650 0.01539 -0.004 0.000 -0.015
2 12 3dyz -0.18029 0.00597 0.004 -0.000 0.004
2 13 3dz2 -0.10162 0.01453 -0.000 -0.000 -0.015
2 14 3dxz -0.17980 0.00618 -0.004 -0.000 0.005
2 15 3dx2-y2 -0.15638 0.01545 0.004 0.000 -0.015
2 Total 5.89202 3.25672 -0.000 -0.000 3.257
----------------------------------------------------------------
Total 11.78404 6.51343 -0.000 -0.000 6.513
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87525 0.01152 0.000 -0.000 -0.012
3 2 4s 0.04224 0.00513 -0.000 0.000 0.005
3 3 4py 1.70539 0.00506 0.000 0.004 -0.003
3 4 4pz 1.70677 0.02150 0.003 -0.005 -0.021
3 5 4px 1.50353 0.05453 -0.003 0.000 -0.054
3 6 4py 0.03248 0.00578 0.000 -0.001 -0.006
3 7 4pz 0.01161 0.00744 -0.001 0.001 -0.007
3 8 4px 0.10521 0.00198 0.001 -0.000 0.002
3 9 4Pdxy 0.01202 0.00246 -0.000 0.000 0.002
3 10 4Pdyz 0.00882 0.00134 0.000 -0.000 0.001
3 11 4Pdz2 0.01153 0.00241 0.000 -0.000 0.002
3 12 4Pdxz 0.00933 0.00190 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01141 0.00250 -0.000 0.000 0.003
3 Total 7.03559 0.08499 0.000 -0.000 -0.085
4 1 4s 1.87533 0.01152 0.000 0.000 -0.012
4 2 4s 0.04226 0.00515 -0.000 -0.000 0.005
4 3 4py 1.70490 0.00527 0.000 -0.004 -0.003
4 4 4pz 1.70852 0.02104 0.003 0.005 -0.020
4 5 4px 1.50570 0.05485 -0.003 -0.000 -0.055
4 6 4py 0.03256 0.00566 0.000 0.001 -0.006
4 7 4pz 0.01094 0.00737 -0.001 -0.001 -0.007
4 8 4px 0.10377 0.00225 0.001 0.000 0.002
4 9 4Pdxy 0.01197 0.00242 -0.000 -0.000 0.002
4 10 4Pdyz 0.00874 0.00133 0.000 0.000 0.001
4 11 4Pdz2 0.01144 0.00239 0.000 0.000 0.002
4 12 4Pdxz 0.00931 0.00188 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01136 0.00249 -0.000 -0.000 0.002
4 Total 7.03681 0.08477 0.000 0.000 -0.085
5 1 4s 1.87525 0.01152 -0.000 0.000 -0.012
5 2 4s 0.04224 0.00513 0.000 -0.000 0.005
5 3 4py 1.40366 0.08045 0.000 0.000 -0.080
5 4 4pz 1.70676 0.02150 -0.005 -0.000 -0.021
5 5 4px 1.80524 0.02366 0.005 0.000 0.023
5 6 4py 0.14077 0.00584 -0.000 0.000 0.006
5 7 4pz 0.01161 0.00745 0.001 -0.000 -0.007
5 8 4px -0.00307 0.00970 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01114 0.00253 -0.000 0.000 0.003
5 10 4Pdyz 0.00962 0.00217 -0.000 -0.000 0.002
5 11 4Pdz2 0.01153 0.00241 -0.000 -0.000 0.002
5 12 4Pdxz 0.00853 0.00107 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01230 0.00243 0.000 0.000 0.002
5 Total 7.03558 0.08498 -0.000 0.000 -0.085
6 1 4s 1.87525 0.01152 0.000 -0.000 -0.012
6 2 4s 0.04224 0.00513 -0.000 0.000 0.005
6 3 4py 1.70539 0.00506 0.000 0.004 -0.003
6 4 4pz 1.70676 0.02150 0.003 -0.005 -0.021
6 5 4px 1.50352 0.05453 -0.003 0.000 -0.054
6 6 4py 0.03248 0.00578 0.000 -0.001 -0.006
6 7 4pz 0.01161 0.00745 -0.001 0.001 -0.007
6 8 4px 0.10522 0.00198 0.001 -0.000 0.002
6 9 4Pdxy 0.01202 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00882 0.00134 0.000 -0.000 0.001
6 11 4Pdz2 0.01153 0.00241 0.000 -0.000 0.002
6 12 4Pdxz 0.00933 0.00190 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01141 0.00250 -0.000 0.000 0.003
6 Total 7.03558 0.08498 0.000 -0.000 -0.085
7 1 4s 1.87533 0.01152 0.000 0.000 -0.012
7 2 4s 0.04226 0.00515 -0.000 -0.000 0.005
7 3 4py 1.70490 0.00527 0.000 -0.004 -0.003
7 4 4pz 1.70852 0.02104 0.003 0.005 -0.020
7 5 4px 1.50569 0.05485 -0.003 -0.000 -0.055
7 6 4py 0.03256 0.00566 0.000 0.001 -0.006
7 7 4pz 0.01094 0.00737 -0.001 -0.001 -0.007
7 8 4px 0.10377 0.00225 0.001 0.000 0.002
7 9 4Pdxy 0.01197 0.00242 -0.000 -0.000 0.002
7 10 4Pdyz 0.00874 0.00133 0.000 0.000 0.001
7 11 4Pdz2 0.01144 0.00239 0.000 0.000 0.002
7 12 4Pdxz 0.00931 0.00188 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01136 0.00249 -0.000 -0.000 0.002
7 Total 7.03681 0.08477 0.000 0.000 -0.085
8 1 4s 1.87525 0.01152 -0.000 0.000 -0.012
8 2 4s 0.04224 0.00513 0.000 -0.000 0.005
8 3 4py 1.40368 0.08046 0.000 0.000 -0.080
8 4 4pz 1.70677 0.02150 -0.005 -0.000 -0.021
8 5 4px 1.80524 0.02365 0.005 0.000 0.023
8 6 4py 0.14077 0.00584 -0.000 0.000 0.006
8 7 4pz 0.01161 0.00744 0.001 -0.000 -0.007
8 8 4px -0.00307 0.00970 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01114 0.00253 -0.000 0.000 0.003
8 10 4Pdyz 0.00962 0.00217 -0.000 -0.000 0.002
8 11 4Pdz2 0.01153 0.00241 -0.000 -0.000 0.002
8 12 4Pdxz 0.00853 0.00107 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01230 0.00243 0.000 0.000 0.002
8 Total 7.03559 0.08499 -0.000 0.000 -0.085
----------------------------------------------------------------
Total 54.00000 6.00395 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 13
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454435 0.000000 0.000000
-3.227218 5.589705 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454435 6.454435 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.3317
<dSpData1D:S at geom step 13
<sparsity:sparsity for geom step 13
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 14
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 13
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00340 } 6.00340
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.253 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.165815 -3933.181484 -3933.181484 0.001080 -4.791198 0.002054
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00393 } 6.00393
scf: 2 -3933.181389 -3933.181476 -3933.181476 0.000187 -4.792297 0.012352
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00393 } 6.00393
scf: 3 -3933.181548 -3933.181484 -3933.181484 0.000150 -4.791171 0.000576
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00392 } 6.00392
scf: 4 -3933.181487 -3933.181484 -3933.181484 0.000045 -4.791083 0.000427
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00392 } 6.00392
scf: 5 -3933.181488 -3933.181484 -3933.181484 0.000030 -4.790935 0.000170
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00392 } 6.00392
scf: 6 -3933.181485 -3933.181484 -3933.181484 0.000007 -4.790922 0.000100
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00392 } 6.00392
scf: 7 -3933.181485 -3933.181484 -3933.181484 0.000003 -4.790916 0.000056
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00392 } 6.00392
scf: 8 -3933.181485 -3933.181484 -3933.181484 0.000002 -4.790913 0.000010
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00392 } 6.00392
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000023434
max |H_out - H_in| (eV) : 0.0000099624
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1815
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00392 } 6.00392
siesta: Atomic forces (eV/Ang):
1 -0.017978 0.010380 -0.000000
2 0.017662 -0.010198 -0.000000
3 -0.055781 0.143435 0.050550
4 -0.090700 -0.156974 0.070888
5 0.152030 0.023454 0.050503
6 0.055703 -0.143389 -0.050503
7 0.090593 0.157035 -0.070888
8 -0.152109 -0.023410 -0.050551
----------------------------------------
Tot -0.000579 0.000334 -0.000001
----------------------------------------
Max 0.157035
Res 0.086972 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.157035 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.18 1.34 0.69 0.04 0.02 0.14
(Free)E + p*V (eV/cell) -3933.9026
Target enthalpy (eV/cell) -3933.1815
siesta: Stress tensor (static) (eV/Ang**3):
0.000734 0.000087 0.000015
0.000087 0.000835 0.000026
0.000015 0.000026 0.000429
siesta: Pressure (static): -1.06751725 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000734 0.000087 0.000015
0.000087 0.000835 0.000026
0.000015 0.000026 0.000429
siesta: Pressure (total): -1.06751725 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26677 0.03211 -0.000 -0.000 0.032
1 2 4s 0.84551 0.04448 0.000 0.000 0.044
1 3 4py 0.21367 0.03249 -0.000 -0.000 0.032
1 4 4pz 0.21626 0.02653 -0.000 -0.000 0.027
1 5 4px 0.21374 0.03244 0.000 0.000 0.032
1 6 3dxy 1.11607 0.67981 0.008 -0.000 0.680
1 7 3dyz 1.01717 0.41676 -0.009 -0.000 0.417
1 8 3dz2 1.18089 0.93134 0.000 0.000 0.931
1 9 3dxz 1.01706 0.41705 0.009 0.000 0.417
1 10 3dx2-y2 1.11548 0.67925 -0.008 -0.000 0.679
1 11 3dxy -0.15685 0.01564 -0.004 0.000 -0.015
1 12 3dyz -0.18040 0.00593 0.004 -0.000 0.004
1 13 3dz2 -0.10226 0.01498 -0.000 -0.000 -0.015
1 14 3dxz -0.17986 0.00615 -0.004 -0.000 0.005
1 15 3dx2-y2 -0.15671 0.01570 0.004 0.000 -0.015
1 Total 5.89297 3.25546 -0.000 -0.000 3.255
2 1 4s -0.26677 0.03211 -0.000 -0.000 0.032
2 2 4s 0.84552 0.04448 0.000 0.000 0.044
2 3 4py 0.21367 0.03249 -0.000 -0.000 0.032
2 4 4pz 0.21626 0.02653 -0.000 -0.000 0.027
2 5 4px 0.21374 0.03244 0.000 0.000 0.032
2 6 3dxy 1.11607 0.67981 0.008 -0.000 0.680
2 7 3dyz 1.01716 0.41676 -0.009 -0.000 0.417
2 8 3dz2 1.18089 0.93134 0.000 0.000 0.931
2 9 3dxz 1.01705 0.41705 0.009 0.000 0.417
2 10 3dx2-y2 1.11547 0.67925 -0.008 -0.000 0.679
2 11 3dxy -0.15685 0.01564 -0.004 0.000 -0.015
2 12 3dyz -0.18040 0.00592 0.004 -0.000 0.004
2 13 3dz2 -0.10226 0.01498 -0.000 -0.000 -0.015
2 14 3dxz -0.17986 0.00615 -0.004 -0.000 0.005
2 15 3dx2-y2 -0.15671 0.01570 0.004 0.000 -0.015
2 Total 5.89297 3.25546 -0.000 -0.000 3.255
----------------------------------------------------------------
Total 11.78595 6.51093 -0.000 -0.000 6.511
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87509 0.01151 0.000 -0.000 -0.012
3 2 4s 0.04228 0.00513 -0.000 0.000 0.005
3 3 4py 1.70531 0.00493 0.000 0.004 -0.003
3 4 4pz 1.70649 0.02139 0.003 -0.005 -0.021
3 5 4px 1.50310 0.05432 -0.003 0.000 -0.054
3 6 4py 0.03253 0.00584 0.000 -0.001 -0.006
3 7 4pz 0.01174 0.00748 -0.001 0.001 -0.007
3 8 4px 0.10547 0.00191 0.001 -0.000 0.002
3 9 4Pdxy 0.01205 0.00247 -0.000 0.000 0.002
3 10 4Pdyz 0.00884 0.00135 0.000 -0.000 0.001
3 11 4Pdz2 0.01156 0.00242 0.000 -0.000 0.002
3 12 4Pdxz 0.00934 0.00190 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01143 0.00251 -0.000 0.000 0.003
3 Total 7.03524 0.08458 0.000 -0.000 -0.085
4 1 4s 1.87518 0.01152 0.000 0.000 -0.012
4 2 4s 0.04230 0.00515 -0.000 -0.000 0.005
4 3 4py 1.70477 0.00514 0.000 -0.004 -0.003
4 4 4pz 1.70840 0.02089 0.003 0.005 -0.020
4 5 4px 1.50547 0.05466 -0.003 -0.000 -0.055
4 6 4py 0.03263 0.00570 0.000 0.001 -0.006
4 7 4pz 0.01103 0.00740 -0.001 -0.001 -0.007
4 8 4px 0.10389 0.00221 0.001 0.000 0.002
4 9 4Pdxy 0.01199 0.00243 -0.000 -0.000 0.002
4 10 4Pdyz 0.00875 0.00134 0.000 0.000 0.001
4 11 4Pdz2 0.01147 0.00239 0.000 0.000 0.002
4 12 4Pdxz 0.00932 0.00188 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01138 0.00249 -0.000 -0.000 0.002
4 Total 7.03656 0.08435 0.000 0.000 -0.084
5 1 4s 1.87509 0.01151 -0.000 0.000 -0.012
5 2 4s 0.04228 0.00513 0.000 -0.000 0.005
5 3 4py 1.40316 0.08026 0.000 0.000 -0.080
5 4 4pz 1.70648 0.02139 -0.005 -0.000 -0.021
5 5 4px 1.80524 0.02389 0.005 0.000 0.023
5 6 4py 0.14105 0.00576 -0.000 0.000 0.006
5 7 4pz 0.01175 0.00748 0.001 -0.000 -0.007
5 8 4px -0.00304 0.00975 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01116 0.00254 -0.000 0.000 0.003
5 10 4Pdyz 0.00963 0.00218 -0.000 -0.000 0.002
5 11 4Pdz2 0.01156 0.00242 -0.000 -0.000 0.002
5 12 4Pdxz 0.00855 0.00107 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01233 0.00244 0.000 0.000 0.002
5 Total 7.03523 0.08458 -0.000 0.000 -0.085
6 1 4s 1.87509 0.01151 0.000 -0.000 -0.012
6 2 4s 0.04228 0.00513 -0.000 0.000 0.005
6 3 4py 1.70531 0.00493 0.000 0.004 -0.003
6 4 4pz 1.70648 0.02139 0.003 -0.005 -0.021
6 5 4px 1.50309 0.05431 -0.003 0.000 -0.054
6 6 4py 0.03253 0.00584 0.000 -0.001 -0.006
6 7 4pz 0.01175 0.00748 -0.001 0.001 -0.007
6 8 4px 0.10548 0.00191 0.001 -0.000 0.002
6 9 4Pdxy 0.01205 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00884 0.00135 0.000 -0.000 0.001
6 11 4Pdz2 0.01156 0.00242 0.000 -0.000 0.002
6 12 4Pdxz 0.00934 0.00190 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01143 0.00251 -0.000 0.000 0.003
6 Total 7.03523 0.08458 0.000 -0.000 -0.085
7 1 4s 1.87518 0.01152 0.000 0.000 -0.012
7 2 4s 0.04230 0.00515 -0.000 -0.000 0.005
7 3 4py 1.70478 0.00514 0.000 -0.004 -0.003
7 4 4pz 1.70840 0.02089 0.003 0.005 -0.020
7 5 4px 1.50546 0.05466 -0.003 -0.000 -0.055
7 6 4py 0.03262 0.00570 0.000 0.001 -0.006
7 7 4pz 0.01103 0.00740 -0.001 -0.001 -0.007
7 8 4px 0.10389 0.00221 0.001 0.000 0.002
7 9 4Pdxy 0.01199 0.00243 -0.000 -0.000 0.002
7 10 4Pdyz 0.00875 0.00134 0.000 0.000 0.001
7 11 4Pdz2 0.01147 0.00239 0.000 0.000 0.002
7 12 4Pdxz 0.00931 0.00188 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01138 0.00249 -0.000 -0.000 0.002
7 Total 7.03656 0.08435 0.000 0.000 -0.084
8 1 4s 1.87509 0.01151 -0.000 0.000 -0.012
8 2 4s 0.04228 0.00513 0.000 -0.000 0.005
8 3 4py 1.40317 0.08026 0.000 0.000 -0.080
8 4 4pz 1.70649 0.02139 -0.005 -0.000 -0.021
8 5 4px 1.80523 0.02388 0.005 0.000 0.023
8 6 4py 0.14105 0.00577 -0.000 0.000 0.006
8 7 4pz 0.01174 0.00748 0.001 -0.000 -0.007
8 8 4px -0.00305 0.00975 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01116 0.00254 -0.000 0.000 0.003
8 10 4Pdyz 0.00963 0.00218 -0.000 -0.000 0.002
8 11 4Pdz2 0.01156 0.00242 -0.000 -0.000 0.002
8 12 4Pdxz 0.00855 0.00107 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01233 0.00244 0.000 0.000 0.002
8 Total 7.03524 0.08458 -0.000 0.000 -0.085
----------------------------------------------------------------
Total 54.00000 6.00392 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 14
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453141 0.000000 0.000000
-3.226571 5.588584 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453141 6.453141 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8978
<dSpData1D:S at geom step 14
<sparsity:sparsity for geom step 14
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 15
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 14
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00337 } 6.00337
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.834 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.166897 -3933.182609 -3933.182609 0.001082 -4.786646 0.002006
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00389 } 6.00389
scf: 2 -3933.182519 -3933.182602 -3933.182602 0.000184 -4.787234 0.012045
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00389 } 6.00389
scf: 3 -3933.182672 -3933.182610 -3933.182610 0.000147 -4.786618 0.000573
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00389 } 6.00389
scf: 4 -3933.182613 -3933.182610 -3933.182610 0.000044 -4.786529 0.000426
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00389 } 6.00389
scf: 5 -3933.182614 -3933.182610 -3933.182610 0.000030 -4.786382 0.000171
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00389 } 6.00389
scf: 6 -3933.182611 -3933.182610 -3933.182610 0.000007 -4.786369 0.000105
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00389 } 6.00389
scf: 7 -3933.182610 -3933.182610 -3933.182610 0.000002 -4.786365 0.000070
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00389 } 6.00389
scf: 8 -3933.182610 -3933.182610 -3933.182610 0.000003 -4.786360 0.000010
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00389 } 6.00389
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000033432
max |H_out - H_in| (eV) : 0.0000095097
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1826
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00389 } 6.00389
siesta: Atomic forces (eV/Ang):
1 -0.019566 0.011296 0.000000
2 0.019261 -0.011121 -0.000000
3 -0.050806 0.138851 0.043769
4 -0.088700 -0.153506 0.065850
5 0.145568 0.025482 0.043715
6 0.050716 -0.138807 -0.043716
7 0.088590 0.153570 -0.065850
8 -0.145652 -0.025426 -0.043769
----------------------------------------
Tot -0.000589 0.000340 -0.000001
----------------------------------------
Max 0.153570
Res 0.083565 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.153570 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.09 1.26 0.61 0.05 0.03 0.15
(Free)E + p*V (eV/cell) -3933.8470
Target enthalpy (eV/cell) -3933.1826
siesta: Stress tensor (static) (eV/Ang**3):
0.000679 0.000091 0.000016
0.000091 0.000784 0.000028
0.000016 0.000028 0.000380
siesta: Pressure (static): -0.98389451 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000679 0.000091 0.000016
0.000091 0.000784 0.000028
0.000016 0.000028 0.000380
siesta: Pressure (total): -0.98389451 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26650 0.03204 -0.000 -0.000 0.032
1 2 4s 0.84582 0.04443 0.000 0.000 0.044
1 3 4py 0.21359 0.03249 -0.000 -0.000 0.032
1 4 4pz 0.21626 0.02651 -0.000 -0.000 0.027
1 5 4px 0.21368 0.03243 0.000 0.000 0.032
1 6 3dxy 1.11655 0.67992 0.008 -0.000 0.680
1 7 3dyz 1.01734 0.41652 -0.009 -0.000 0.416
1 8 3dz2 1.18164 0.93163 0.000 0.000 0.932
1 9 3dxz 1.01722 0.41683 0.009 0.000 0.417
1 10 3dx2-y2 1.11591 0.67931 -0.008 -0.000 0.679
1 11 3dxy -0.15721 0.01589 -0.004 0.000 -0.015
1 12 3dyz -0.18051 0.00588 0.004 -0.000 0.004
1 13 3dz2 -0.10290 0.01543 -0.000 -0.000 -0.015
1 14 3dxz -0.17992 0.00611 -0.004 -0.000 0.005
1 15 3dx2-y2 -0.15705 0.01595 0.004 0.000 -0.015
1 Total 5.89393 3.25421 -0.000 -0.000 3.254
2 1 4s -0.26650 0.03204 -0.000 -0.000 0.032
2 2 4s 0.84582 0.04443 0.000 0.000 0.044
2 3 4py 0.21359 0.03249 -0.000 -0.000 0.032
2 4 4pz 0.21626 0.02651 -0.000 -0.000 0.027
2 5 4px 0.21368 0.03243 0.000 0.000 0.032
2 6 3dxy 1.11655 0.67992 0.008 -0.000 0.680
2 7 3dyz 1.01734 0.41651 -0.009 -0.000 0.416
2 8 3dz2 1.18164 0.93163 0.000 0.000 0.932
2 9 3dxz 1.01721 0.41683 0.009 0.000 0.417
2 10 3dx2-y2 1.11590 0.67931 -0.008 -0.000 0.679
2 11 3dxy -0.15721 0.01589 -0.004 0.000 -0.015
2 12 3dyz -0.18051 0.00587 0.004 -0.000 0.004
2 13 3dz2 -0.10290 0.01543 -0.000 -0.000 -0.015
2 14 3dxz -0.17992 0.00611 -0.004 -0.000 0.005
2 15 3dx2-y2 -0.15705 0.01596 0.004 0.000 -0.015
2 Total 5.89393 3.25421 -0.000 -0.000 3.254
----------------------------------------------------------------
Total 11.78786 6.50842 -0.000 -0.000 6.508
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87493 0.01151 0.000 -0.000 -0.012
3 2 4s 0.04232 0.00512 -0.000 0.000 0.005
3 3 4py 1.70523 0.00480 0.000 0.004 -0.002
3 4 4pz 1.70621 0.02129 0.003 -0.005 -0.021
3 5 4px 1.50267 0.05410 -0.003 0.000 -0.054
3 6 4py 0.03258 0.00589 0.000 -0.001 -0.006
3 7 4pz 0.01188 0.00752 -0.001 0.001 -0.007
3 8 4px 0.10572 0.00184 0.001 -0.000 0.002
3 9 4Pdxy 0.01208 0.00248 -0.000 0.000 0.002
3 10 4Pdyz 0.00885 0.00135 0.000 -0.000 0.001
3 11 4Pdz2 0.01159 0.00242 0.000 -0.000 0.002
3 12 4Pdxz 0.00935 0.00191 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01145 0.00252 -0.000 0.000 0.003
3 Total 7.03488 0.08417 0.000 -0.000 -0.084
4 1 4s 1.87503 0.01152 0.000 0.000 -0.012
4 2 4s 0.04234 0.00515 -0.000 -0.000 0.005
4 3 4py 1.70464 0.00503 0.000 -0.004 -0.003
4 4 4pz 1.70827 0.02075 0.003 0.005 -0.020
4 5 4px 1.50524 0.05448 -0.003 -0.000 -0.054
4 6 4py 0.03269 0.00574 0.000 0.001 -0.006
4 7 4pz 0.01111 0.00743 -0.001 -0.001 -0.007
4 8 4px 0.10401 0.00216 0.001 0.000 0.002
4 9 4Pdxy 0.01202 0.00243 -0.000 -0.000 0.002
4 10 4Pdyz 0.00876 0.00134 0.000 0.000 0.001
4 11 4Pdz2 0.01149 0.00240 0.000 0.000 0.002
4 12 4Pdxz 0.00932 0.00189 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01139 0.00250 -0.000 -0.000 0.002
4 Total 7.03632 0.08392 0.000 0.000 -0.084
5 1 4s 1.87493 0.01151 -0.000 0.000 -0.012
5 2 4s 0.04232 0.00512 0.000 -0.000 0.005
5 3 4py 1.40265 0.08006 0.000 0.000 -0.080
5 4 4pz 1.70620 0.02129 -0.005 -0.000 -0.021
5 5 4px 1.80523 0.02412 0.005 0.000 0.024
5 6 4py 0.14134 0.00569 -0.000 0.000 0.006
5 7 4pz 0.01189 0.00752 0.001 -0.000 -0.007
5 8 4px -0.00302 0.00980 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01118 0.00255 -0.000 0.000 0.003
5 10 4Pdyz 0.00965 0.00218 -0.000 -0.000 0.002
5 11 4Pdz2 0.01159 0.00242 -0.000 -0.000 0.002
5 12 4Pdxz 0.00856 0.00108 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01236 0.00245 0.000 0.000 0.002
5 Total 7.03487 0.08417 -0.000 0.000 -0.084
6 1 4s 1.87493 0.01151 0.000 -0.000 -0.012
6 2 4s 0.04232 0.00512 -0.000 0.000 0.005
6 3 4py 1.70523 0.00480 0.000 0.004 -0.002
6 4 4pz 1.70620 0.02129 0.003 -0.005 -0.021
6 5 4px 1.50266 0.05410 -0.003 0.000 -0.054
6 6 4py 0.03259 0.00589 0.000 -0.001 -0.006
6 7 4pz 0.01189 0.00752 -0.001 0.001 -0.007
6 8 4px 0.10573 0.00184 0.001 -0.000 0.002
6 9 4Pdxy 0.01208 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00885 0.00135 0.000 -0.000 0.001
6 11 4Pdz2 0.01159 0.00242 0.000 -0.000 0.002
6 12 4Pdxz 0.00935 0.00191 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01145 0.00252 -0.000 0.000 0.003
6 Total 7.03488 0.08417 0.000 -0.000 -0.084
7 1 4s 1.87503 0.01152 0.000 0.000 -0.012
7 2 4s 0.04234 0.00515 -0.000 -0.000 0.005
7 3 4py 1.70465 0.00502 0.000 -0.004 -0.003
7 4 4pz 1.70827 0.02075 0.003 0.005 -0.020
7 5 4px 1.50523 0.05448 -0.003 -0.000 -0.054
7 6 4py 0.03269 0.00574 0.000 0.001 -0.006
7 7 4pz 0.01111 0.00743 -0.001 -0.001 -0.007
7 8 4px 0.10402 0.00216 0.001 0.000 0.002
7 9 4Pdxy 0.01202 0.00243 -0.000 -0.000 0.002
7 10 4Pdyz 0.00876 0.00134 0.000 0.000 0.001
7 11 4Pdz2 0.01149 0.00240 0.000 0.000 0.002
7 12 4Pdxz 0.00932 0.00189 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01139 0.00250 -0.000 -0.000 0.002
7 Total 7.03632 0.08392 0.000 0.000 -0.084
8 1 4s 1.87493 0.01151 -0.000 0.000 -0.012
8 2 4s 0.04232 0.00512 0.000 -0.000 0.005
8 3 4py 1.40267 0.08006 0.000 0.000 -0.080
8 4 4pz 1.70621 0.02129 -0.005 -0.000 -0.021
8 5 4px 1.80523 0.02412 0.005 0.000 0.024
8 6 4py 0.14133 0.00569 -0.000 0.000 0.006
8 7 4pz 0.01188 0.00752 0.001 -0.000 -0.007
8 8 4px -0.00302 0.00980 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01117 0.00255 -0.000 0.000 0.003
8 10 4Pdyz 0.00964 0.00218 -0.000 -0.000 0.002
8 11 4Pdz2 0.01159 0.00242 -0.000 -0.000 0.002
8 12 4Pdxz 0.00856 0.00108 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01236 0.00245 0.000 0.000 0.002
8 Total 7.03488 0.08417 -0.000 0.000 -0.084
----------------------------------------------------------------
Total 54.00000 6.00389 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 15
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.451847 0.000000 0.000000
-3.225924 5.587464 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451847 6.451847 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.4640
<dSpData1D:S at geom step 15
<sparsity:sparsity for geom step 15
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 16
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 15
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00333 } 6.00333
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.416 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.167909 -3933.183666 -3933.183666 0.001082 -4.781635 0.001951
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00386 } 6.00386
scf: 2 -3933.183579 -3933.183659 -3933.183659 0.000181 -4.782218 0.011695
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00386 } 6.00386
scf: 3 -3933.183726 -3933.183666 -3933.183666 0.000144 -4.781606 0.000571
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00386 } 6.00386
scf: 4 -3933.183669 -3933.183666 -3933.183666 0.000044 -4.781517 0.000425
spin moment: {S} , |S| = { -0.00000 -0.00000 6.00386 } 6.00386
scf: 5 -3933.183670 -3933.183666 -3933.183666 0.000030 -4.781371 0.000169
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00386 } 6.00386
scf: 6 -3933.183667 -3933.183666 -3933.183666 0.000007 -4.781357 0.000098
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00385 } 6.00385
scf: 7 -3933.183667 -3933.183666 -3933.183666 0.000004 -4.781352 0.000052
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00385 } 6.00385
scf: 8 -3933.183667 -3933.183666 -3933.183666 0.000002 -4.781349 0.000010
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00385 } 6.00385
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000021383
max |H_out - H_in| (eV) : 0.0000095934
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1837
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00385 } 6.00385
siesta: Atomic forces (eV/Ang):
1 -0.021172 0.012224 -0.000000
2 0.020880 -0.012055 -0.000000
3 -0.045809 0.134256 0.036953
4 -0.086695 -0.150031 0.060796
5 0.139083 0.027526 0.036896
6 0.045703 -0.134213 -0.036896
7 0.086583 0.150096 -0.060796
8 -0.139174 -0.027456 -0.036953
----------------------------------------
Tot -0.000601 0.000347 -0.000001
----------------------------------------
Max 0.150096
Res 0.080241 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.150096 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.00 1.17 0.53 0.05 0.03 0.15
(Free)E + p*V (eV/cell) -3933.7911
Target enthalpy (eV/cell) -3933.1837
siesta: Stress tensor (static) (eV/Ang**3):
0.000622 0.000095 0.000018
0.000095 0.000733 0.000031
0.000018 0.000031 0.000330
siesta: Pressure (static): -0.89984454 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000622 0.000095 0.000018
0.000095 0.000733 0.000031
0.000018 0.000031 0.000330
siesta: Pressure (total): -0.89984454 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26622 0.03198 -0.000 -0.000 0.032
1 2 4s 0.84613 0.04437 0.000 0.000 0.044
1 3 4py 0.21352 0.03248 -0.000 -0.000 0.032
1 4 4pz 0.21627 0.02648 -0.000 -0.000 0.026
1 5 4px 0.21361 0.03242 0.000 0.000 0.032
1 6 3dxy 1.11704 0.68002 0.008 -0.000 0.680
1 7 3dyz 1.01751 0.41627 -0.009 -0.000 0.416
1 8 3dz2 1.18239 0.93191 0.000 0.000 0.932
1 9 3dxz 1.01737 0.41661 0.009 0.000 0.417
1 10 3dx2-y2 1.11634 0.67936 -0.008 -0.000 0.679
1 11 3dxy -0.15757 0.01614 -0.004 0.000 -0.016
1 12 3dyz -0.18061 0.00583 0.004 -0.000 0.004
1 13 3dz2 -0.10353 0.01587 -0.000 -0.000 -0.016
1 14 3dxz -0.17997 0.00608 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15739 0.01621 0.004 0.000 -0.016
1 Total 5.89488 3.25296 -0.000 -0.000 3.253
2 1 4s -0.26622 0.03198 -0.000 -0.000 0.032
2 2 4s 0.84613 0.04438 0.000 0.000 0.044
2 3 4py 0.21352 0.03248 -0.000 -0.000 0.032
2 4 4pz 0.21627 0.02648 -0.000 -0.000 0.026
2 5 4px 0.21361 0.03242 0.000 0.000 0.032
2 6 3dxy 1.11704 0.68002 0.008 -0.000 0.680
2 7 3dyz 1.01751 0.41627 -0.009 -0.000 0.416
2 8 3dz2 1.18239 0.93191 0.000 0.000 0.932
2 9 3dxz 1.01737 0.41661 0.009 0.000 0.417
2 10 3dx2-y2 1.11633 0.67936 -0.008 -0.000 0.679
2 11 3dxy -0.15756 0.01614 -0.004 0.000 -0.016
2 12 3dyz -0.18061 0.00582 0.004 -0.000 0.004
2 13 3dz2 -0.10353 0.01587 -0.000 -0.000 -0.016
2 14 3dxz -0.17997 0.00608 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15739 0.01621 0.004 0.000 -0.016
2 Total 5.89488 3.25295 -0.000 -0.000 3.253
----------------------------------------------------------------
Total 11.78977 6.50591 -0.000 -0.000 6.506
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87477 0.01150 0.000 -0.000 -0.012
3 2 4s 0.04236 0.00512 -0.000 0.000 0.005
3 3 4py 1.70515 0.00469 0.000 0.004 -0.002
3 4 4pz 1.70593 0.02118 0.003 -0.005 -0.020
3 5 4px 1.50224 0.05389 -0.003 0.000 -0.054
3 6 4py 0.03264 0.00594 0.000 -0.001 -0.006
3 7 4pz 0.01202 0.00755 -0.001 0.001 -0.007
3 8 4px 0.10598 0.00177 0.001 -0.000 0.002
3 9 4Pdxy 0.01211 0.00248 -0.000 0.000 0.002
3 10 4Pdyz 0.00887 0.00136 0.000 -0.000 0.001
3 11 4Pdz2 0.01163 0.00243 0.000 -0.000 0.002
3 12 4Pdxz 0.00937 0.00191 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01147 0.00253 -0.000 0.000 0.003
3 Total 7.03453 0.08377 0.000 -0.000 -0.084
4 1 4s 1.87487 0.01151 0.000 0.000 -0.012
4 2 4s 0.04239 0.00514 -0.000 -0.000 0.005
4 3 4py 1.70452 0.00491 0.000 -0.004 -0.003
4 4 4pz 1.70815 0.02060 0.003 0.005 -0.020
4 5 4px 1.50500 0.05429 -0.003 -0.000 -0.054
4 6 4py 0.03275 0.00578 0.000 0.001 -0.006
4 7 4pz 0.01119 0.00746 -0.001 -0.001 -0.007
4 8 4px 0.10414 0.00212 0.001 0.000 0.002
4 9 4Pdxy 0.01204 0.00244 -0.000 -0.000 0.002
4 10 4Pdyz 0.00877 0.00134 0.000 0.000 0.001
4 11 4Pdz2 0.01151 0.00240 0.000 0.000 0.002
4 12 4Pdxz 0.00933 0.00189 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01141 0.00251 -0.000 -0.000 0.003
4 Total 7.03607 0.08350 0.000 0.000 -0.083
5 1 4s 1.87477 0.01150 -0.000 0.000 -0.012
5 2 4s 0.04236 0.00512 0.000 -0.000 0.005
5 3 4py 1.40215 0.07987 0.000 0.000 -0.080
5 4 4pz 1.70592 0.02118 -0.005 -0.000 -0.020
5 5 4px 1.80523 0.02435 0.005 0.000 0.024
5 6 4py 0.14162 0.00562 -0.000 0.000 0.006
5 7 4pz 0.01203 0.00755 0.001 -0.000 -0.007
5 8 4px -0.00299 0.00986 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01119 0.00256 -0.000 0.000 0.003
5 10 4Pdyz 0.00966 0.00219 -0.000 -0.000 0.002
5 11 4Pdz2 0.01163 0.00243 -0.000 -0.000 0.002
5 12 4Pdxz 0.00858 0.00108 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01238 0.00245 0.000 0.000 0.002
5 Total 7.03452 0.08377 -0.000 0.000 -0.084
6 1 4s 1.87477 0.01150 0.000 -0.000 -0.012
6 2 4s 0.04236 0.00512 -0.000 0.000 0.005
6 3 4py 1.70515 0.00468 0.000 0.004 -0.002
6 4 4pz 1.70592 0.02118 0.003 -0.005 -0.020
6 5 4px 1.50223 0.05389 -0.003 0.000 -0.054
6 6 4py 0.03264 0.00594 0.000 -0.001 -0.006
6 7 4pz 0.01203 0.00755 -0.001 0.001 -0.007
6 8 4px 0.10599 0.00177 0.001 -0.000 0.002
6 9 4Pdxy 0.01211 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00887 0.00136 0.000 -0.000 0.001
6 11 4Pdz2 0.01163 0.00243 0.000 -0.000 0.002
6 12 4Pdxz 0.00937 0.00191 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01147 0.00253 -0.000 0.000 0.003
6 Total 7.03452 0.08377 0.000 -0.000 -0.084
7 1 4s 1.87487 0.01151 0.000 0.000 -0.012
7 2 4s 0.04239 0.00514 -0.000 -0.000 0.005
7 3 4py 1.70452 0.00491 0.000 -0.004 -0.003
7 4 4pz 1.70815 0.02060 0.003 0.005 -0.020
7 5 4px 1.50500 0.05429 -0.003 -0.000 -0.054
7 6 4py 0.03275 0.00578 0.000 0.001 -0.006
7 7 4pz 0.01119 0.00746 -0.001 -0.001 -0.007
7 8 4px 0.10414 0.00211 0.001 0.000 0.002
7 9 4Pdxy 0.01204 0.00244 -0.000 -0.000 0.002
7 10 4Pdyz 0.00877 0.00134 0.000 0.000 0.001
7 11 4Pdz2 0.01151 0.00240 0.000 0.000 0.002
7 12 4Pdxz 0.00933 0.00189 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01141 0.00251 -0.000 -0.000 0.003
7 Total 7.03607 0.08350 0.000 0.000 -0.083
8 1 4s 1.87477 0.01150 -0.000 0.000 -0.012
8 2 4s 0.04236 0.00512 0.000 -0.000 0.005
8 3 4py 1.40217 0.07987 0.000 0.000 -0.080
8 4 4pz 1.70593 0.02118 -0.005 -0.000 -0.020
8 5 4px 1.80523 0.02435 0.005 0.000 0.024
8 6 4py 0.14161 0.00562 -0.000 0.000 0.006
8 7 4pz 0.01202 0.00755 0.001 -0.000 -0.007
8 8 4px -0.00299 0.00986 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01119 0.00256 -0.000 0.000 0.003
8 10 4Pdyz 0.00966 0.00219 -0.000 -0.000 0.002
8 11 4Pdz2 0.01163 0.00243 -0.000 -0.000 0.002
8 12 4Pdxz 0.00858 0.00108 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01238 0.00245 0.000 0.000 0.002
8 Total 7.03453 0.08377 -0.000 0.000 -0.084
----------------------------------------------------------------
Total 54.00000 6.00385 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 16
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.450553 0.000000 0.000000
-3.225277 5.586343 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.450553 6.450553 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.0302
<dSpData1D:S at geom step 16
<sparsity:sparsity for geom step 16
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 17
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 16
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00330 } 6.00330
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.998 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.168853 -3933.184653 -3933.184653 0.001083 -4.776670 0.001902
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00383 } 6.00383
scf: 2 -3933.184570 -3933.184647 -3933.184647 0.000177 -4.777248 0.011386
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00383 } 6.00383
scf: 3 -3933.184712 -3933.184654 -3933.184654 0.000141 -4.776641 0.000568
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00383 } 6.00383
scf: 4 -3933.184657 -3933.184654 -3933.184654 0.000044 -4.776552 0.000424
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00382 } 6.00382
scf: 5 -3933.184658 -3933.184654 -3933.184654 0.000030 -4.776406 0.000170
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00382 } 6.00382
scf: 6 -3933.184655 -3933.184654 -3933.184654 0.000007 -4.776392 0.000103
spin moment: {S} , |S| = { -0.00000 -0.00001 6.00382 } 6.00382
scf: 7 -3933.184654 -3933.184654 -3933.184654 0.000003 -4.776388 0.000067
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00382 } 6.00382
scf: 8 -3933.184654 -3933.184654 -3933.184654 0.000003 -4.776384 0.000009
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00382 } 6.00382
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000031718
max |H_out - H_in| (eV) : 0.0000091992
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1847
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00382 } 6.00382
siesta: Atomic forces (eV/Ang):
1 -0.022796 0.013161 -0.000000
2 0.022515 -0.012999 -0.000000
3 -0.040790 0.129655 0.030108
4 -0.084685 -0.146548 0.055725
5 0.132589 0.029578 0.030052
6 0.040680 -0.129614 -0.030052
7 0.084572 0.146613 -0.055725
8 -0.132679 -0.029503 -0.030108
----------------------------------------
Tot -0.000594 0.000343 -0.000001
----------------------------------------
Max 0.146613
Res 0.077015 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.146613 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.91 1.09 0.45 0.05 0.03 0.16
(Free)E + p*V (eV/cell) -3933.7349
Target enthalpy (eV/cell) -3933.1847
siesta: Stress tensor (static) (eV/Ang**3):
0.000566 0.000100 0.000019
0.000100 0.000681 0.000033
0.000019 0.000033 0.000280
siesta: Pressure (static): -0.81557848 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000566 0.000100 0.000019
0.000100 0.000681 0.000033
0.000019 0.000033 0.000280
siesta: Pressure (total): -0.81557848 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26594 0.03191 -0.000 -0.000 0.032
1 2 4s 0.84644 0.04432 0.000 0.000 0.044
1 3 4py 0.21345 0.03248 -0.000 -0.000 0.032
1 4 4pz 0.21627 0.02646 -0.000 -0.000 0.026
1 5 4px 0.21354 0.03241 0.000 0.000 0.032
1 6 3dxy 1.11752 0.68013 0.008 -0.000 0.680
1 7 3dyz 1.01768 0.41603 -0.009 -0.000 0.416
1 8 3dz2 1.18314 0.93220 0.000 0.000 0.932
1 9 3dxz 1.01753 0.41639 0.009 0.000 0.416
1 10 3dx2-y2 1.11676 0.67942 -0.008 -0.000 0.679
1 11 3dxy -0.15792 0.01639 -0.004 0.000 -0.016
1 12 3dyz -0.18072 0.00578 0.004 -0.000 0.004
1 13 3dz2 -0.10417 0.01632 -0.000 -0.000 -0.016
1 14 3dxz -0.18002 0.00605 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15772 0.01646 0.004 0.000 -0.016
1 Total 5.89584 3.25170 -0.000 -0.000 3.252
2 1 4s -0.26594 0.03191 -0.000 -0.000 0.032
2 2 4s 0.84644 0.04432 0.000 0.000 0.044
2 3 4py 0.21345 0.03248 -0.000 -0.000 0.032
2 4 4pz 0.21627 0.02646 -0.000 -0.000 0.026
2 5 4px 0.21354 0.03241 0.000 0.000 0.032
2 6 3dxy 1.11752 0.68013 0.008 -0.000 0.680
2 7 3dyz 1.01768 0.41603 -0.009 -0.000 0.416
2 8 3dz2 1.18315 0.93220 0.000 0.000 0.932
2 9 3dxz 1.01753 0.41639 0.009 0.000 0.416
2 10 3dx2-y2 1.11676 0.67942 -0.008 -0.000 0.679
2 11 3dxy -0.15792 0.01639 -0.004 0.000 -0.016
2 12 3dyz -0.18072 0.00578 0.004 -0.000 0.004
2 13 3dz2 -0.10417 0.01632 -0.000 -0.000 -0.016
2 14 3dxz -0.18002 0.00605 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15773 0.01646 0.004 0.000 -0.016
2 Total 5.89584 3.25170 -0.000 -0.000 3.252
----------------------------------------------------------------
Total 11.79168 6.50340 -0.000 -0.000 6.503
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87461 0.01150 0.000 -0.000 -0.011
3 2 4s 0.04240 0.00511 -0.000 0.000 0.005
3 3 4py 1.70507 0.00458 0.000 0.004 -0.002
3 4 4pz 1.70565 0.02108 0.003 -0.005 -0.020
3 5 4px 1.50181 0.05368 -0.003 0.000 -0.054
3 6 4py 0.03269 0.00599 0.000 -0.001 -0.006
3 7 4pz 0.01216 0.00759 -0.001 0.001 -0.007
3 8 4px 0.10624 0.00170 0.001 -0.000 0.002
3 9 4Pdxy 0.01213 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00889 0.00136 0.000 -0.000 0.001
3 11 4Pdz2 0.01166 0.00244 0.000 -0.000 0.002
3 12 4Pdxz 0.00938 0.00192 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01149 0.00253 -0.000 0.000 0.003
3 Total 7.03417 0.08336 0.000 -0.000 -0.083
4 1 4s 1.87472 0.01151 0.000 0.000 -0.012
4 2 4s 0.04243 0.00514 -0.000 -0.000 0.005
4 3 4py 1.70439 0.00480 0.000 -0.004 -0.002
4 4 4pz 1.70802 0.02045 0.003 0.005 -0.020
4 5 4px 1.50477 0.05411 -0.003 -0.000 -0.054
4 6 4py 0.03282 0.00582 0.000 0.001 -0.006
4 7 4pz 0.01127 0.00749 -0.001 -0.001 -0.007
4 8 4px 0.10426 0.00207 0.001 0.000 0.002
4 9 4Pdxy 0.01206 0.00244 -0.000 -0.000 0.002
4 10 4Pdyz 0.00878 0.00135 0.000 0.000 0.001
4 11 4Pdz2 0.01154 0.00241 0.000 0.000 0.002
4 12 4Pdxz 0.00934 0.00189 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01142 0.00251 -0.000 -0.000 0.003
4 Total 7.03582 0.08308 0.000 0.000 -0.083
5 1 4s 1.87461 0.01150 -0.000 0.000 -0.011
5 2 4s 0.04240 0.00511 0.000 -0.000 0.005
5 3 4py 1.40164 0.07967 0.000 0.000 -0.080
5 4 4pz 1.70563 0.02108 -0.005 -0.000 -0.020
5 5 4px 1.80522 0.02458 0.005 0.000 0.024
5 6 4py 0.14190 0.00555 -0.000 0.000 0.006
5 7 4pz 0.01217 0.00759 0.001 -0.000 -0.007
5 8 4px -0.00296 0.00991 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01121 0.00256 -0.000 0.000 0.003
5 10 4Pdyz 0.00967 0.00220 -0.000 -0.000 0.002
5 11 4Pdz2 0.01166 0.00244 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00108 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01241 0.00246 0.000 0.000 0.002
5 Total 7.03417 0.08336 -0.000 0.000 -0.083
6 1 4s 1.87461 0.01150 0.000 -0.000 -0.011
6 2 4s 0.04240 0.00511 -0.000 0.000 0.005
6 3 4py 1.70507 0.00457 0.000 0.004 -0.002
6 4 4pz 1.70563 0.02108 0.003 -0.005 -0.020
6 5 4px 1.50180 0.05367 -0.003 0.000 -0.054
6 6 4py 0.03269 0.00599 0.000 -0.001 -0.006
6 7 4pz 0.01217 0.00759 -0.001 0.001 -0.007
6 8 4px 0.10625 0.00170 0.001 -0.000 0.002
6 9 4Pdxy 0.01213 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00136 0.000 -0.000 0.001
6 11 4Pdz2 0.01166 0.00244 0.000 -0.000 0.002
6 12 4Pdxz 0.00938 0.00192 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01149 0.00253 -0.000 0.000 0.003
6 Total 7.03417 0.08336 0.000 -0.000 -0.083
7 1 4s 1.87472 0.01151 0.000 0.000 -0.012
7 2 4s 0.04243 0.00514 -0.000 -0.000 0.005
7 3 4py 1.70440 0.00480 0.000 -0.004 -0.002
7 4 4pz 1.70802 0.02045 0.003 0.005 -0.020
7 5 4px 1.50477 0.05411 -0.003 -0.000 -0.054
7 6 4py 0.03281 0.00582 0.000 0.001 -0.006
7 7 4pz 0.01127 0.00749 -0.001 -0.001 -0.007
7 8 4px 0.10427 0.00207 0.001 0.000 0.002
7 9 4Pdxy 0.01206 0.00244 -0.000 -0.000 0.002
7 10 4Pdyz 0.00878 0.00135 0.000 0.000 0.001
7 11 4Pdz2 0.01154 0.00241 0.000 0.000 0.002
7 12 4Pdxz 0.00934 0.00189 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01142 0.00251 -0.000 -0.000 0.003
7 Total 7.03582 0.08308 0.000 0.000 -0.083
8 1 4s 1.87461 0.01150 -0.000 0.000 -0.011
8 2 4s 0.04240 0.00511 0.000 -0.000 0.005
8 3 4py 1.40166 0.07967 0.000 0.000 -0.080
8 4 4pz 1.70565 0.02108 -0.005 -0.000 -0.020
8 5 4px 1.80522 0.02458 0.005 0.000 0.024
8 6 4py 0.14189 0.00555 -0.000 0.000 0.006
8 7 4pz 0.01216 0.00759 0.001 -0.000 -0.007
8 8 4px -0.00296 0.00991 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01121 0.00256 -0.000 0.000 0.003
8 10 4Pdyz 0.00967 0.00220 -0.000 -0.000 0.002
8 11 4Pdz2 0.01166 0.00244 -0.000 -0.000 0.002
8 12 4Pdxz 0.00859 0.00108 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01241 0.00246 0.000 0.000 0.002
8 Total 7.03417 0.08336 -0.000 0.000 -0.083
----------------------------------------------------------------
Total 54.00000 6.00382 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 17
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.449259 0.000000 0.000000
-3.224630 5.585222 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.449259 6.449259 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1080.5965
<dSpData1D:S at geom step 17
<sparsity:sparsity for geom step 17
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 18
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 17
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00326 } 6.00326
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1451.580 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.169728 -3933.185573 -3933.185573 0.001085 -4.771753 0.001848
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00379 } 6.00379
scf: 2 -3933.185493 -3933.185567 -3933.185567 0.000174 -4.772325 0.011045
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00379 } 6.00379
scf: 3 -3933.185629 -3933.185573 -3933.185573 0.000138 -4.771722 0.000566
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00379 } 6.00379
scf: 4 -3933.185576 -3933.185574 -3933.185574 0.000044 -4.771633 0.000422
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00379 } 6.00379
scf: 5 -3933.185577 -3933.185574 -3933.185574 0.000030 -4.771487 0.000169
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00379 } 6.00379
scf: 6 -3933.185574 -3933.185574 -3933.185574 0.000007 -4.771474 0.000098
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00379 } 6.00379
scf: 7 -3933.185574 -3933.185574 -3933.185574 0.000003 -4.771469 0.000055
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00379 } 6.00379
scf: 8 -3933.185574 -3933.185574 -3933.185574 0.000002 -4.771466 0.000009
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00379 } 6.00379
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000023290
max |H_out - H_in| (eV) : 0.0000092320
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1856
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00379 } 6.00379
siesta: Atomic forces (eV/Ang):
1 -0.024440 0.014110 0.000000
2 0.024169 -0.013954 -0.000000
3 -0.035754 0.125044 0.023240
4 -0.082667 -0.143057 0.050637
5 0.126074 0.031643 0.023180
6 0.035633 -0.125005 -0.023181
7 0.082558 0.143121 -0.050637
8 -0.126169 -0.031558 -0.023240
----------------------------------------
Tot -0.000597 0.000344 -0.000001
----------------------------------------
Max 0.143121
Res 0.073902 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.143121 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.82 1.01 0.37 0.06 0.03 0.17
(Free)E + p*V (eV/cell) -3933.6786
Target enthalpy (eV/cell) -3933.1856
siesta: Stress tensor (static) (eV/Ang**3):
0.000510 0.000104 0.000021
0.000104 0.000630 0.000036
0.000021 0.000036 0.000230
siesta: Pressure (static): -0.73094521 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000510 0.000104 0.000021
0.000104 0.000630 0.000036
0.000021 0.000036 0.000230
siesta: Pressure (total): -0.73094521 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26567 0.03184 -0.000 -0.000 0.032
1 2 4s 0.84675 0.04427 0.000 0.000 0.044
1 3 4py 0.21337 0.03247 -0.000 -0.000 0.032
1 4 4pz 0.21627 0.02644 -0.000 -0.000 0.026
1 5 4px 0.21348 0.03240 0.000 0.000 0.032
1 6 3dxy 1.11800 0.68023 0.008 -0.000 0.680
1 7 3dyz 1.01785 0.41579 -0.009 -0.000 0.416
1 8 3dz2 1.18390 0.93249 0.000 0.000 0.932
1 9 3dxz 1.01768 0.41617 0.009 0.000 0.416
1 10 3dx2-y2 1.11719 0.67948 -0.008 -0.000 0.679
1 11 3dxy -0.15828 0.01665 -0.004 0.000 -0.016
1 12 3dyz -0.18082 0.00573 0.004 -0.000 0.004
1 13 3dz2 -0.10481 0.01677 -0.000 -0.000 -0.017
1 14 3dxz -0.18007 0.00602 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15806 0.01671 0.004 0.000 -0.016
1 Total 5.89679 3.25045 -0.000 -0.000 3.250
2 1 4s -0.26567 0.03184 -0.000 -0.000 0.032
2 2 4s 0.84676 0.04427 0.000 0.000 0.044
2 3 4py 0.21337 0.03247 -0.000 -0.000 0.032
2 4 4pz 0.21627 0.02644 -0.000 -0.000 0.026
2 5 4px 0.21348 0.03240 0.000 0.000 0.032
2 6 3dxy 1.11801 0.68024 0.008 -0.000 0.680
2 7 3dyz 1.01785 0.41579 -0.009 -0.000 0.416
2 8 3dz2 1.18390 0.93249 0.000 0.000 0.932
2 9 3dxz 1.01768 0.41617 0.009 0.000 0.416
2 10 3dx2-y2 1.11719 0.67948 -0.008 -0.000 0.679
2 11 3dxy -0.15827 0.01665 -0.004 0.000 -0.016
2 12 3dyz -0.18082 0.00573 0.004 -0.000 0.004
2 13 3dz2 -0.10481 0.01677 -0.000 -0.000 -0.017
2 14 3dxz -0.18007 0.00602 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15806 0.01672 0.004 0.000 -0.016
2 Total 5.89680 3.25045 -0.000 -0.000 3.250
----------------------------------------------------------------
Total 11.79359 6.50090 -0.000 -0.000 6.501
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87445 0.01149 0.000 -0.000 -0.011
3 2 4s 0.04244 0.00510 -0.000 0.000 0.005
3 3 4py 1.70499 0.00448 0.000 0.004 -0.002
3 4 4pz 1.70536 0.02097 0.003 -0.005 -0.020
3 5 4px 1.50138 0.05346 -0.003 0.000 -0.053
3 6 4py 0.03274 0.00605 0.000 -0.001 -0.006
3 7 4pz 0.01230 0.00762 -0.001 0.001 -0.008
3 8 4px 0.10649 0.00163 0.001 -0.000 0.002
3 9 4Pdxy 0.01216 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00137 0.000 -0.000 0.001
3 11 4Pdz2 0.01169 0.00245 0.000 -0.000 0.002
3 12 4Pdxz 0.00939 0.00192 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01151 0.00254 -0.000 0.000 0.003
3 Total 7.03382 0.08296 0.000 -0.000 -0.083
4 1 4s 1.87456 0.01151 0.000 0.000 -0.012
4 2 4s 0.04248 0.00514 -0.000 -0.000 0.005
4 3 4py 1.70426 0.00470 0.000 -0.004 -0.002
4 4 4pz 1.70790 0.02031 0.003 0.005 -0.020
4 5 4px 1.50454 0.05393 -0.003 -0.000 -0.054
4 6 4py 0.03288 0.00587 0.000 0.001 -0.006
4 7 4pz 0.01135 0.00752 -0.001 -0.001 -0.007
4 8 4px 0.10439 0.00202 0.001 0.000 0.002
4 9 4Pdxy 0.01208 0.00244 -0.000 -0.000 0.002
4 10 4Pdyz 0.00879 0.00135 0.000 0.000 0.001
4 11 4Pdz2 0.01156 0.00241 0.000 0.000 0.002
4 12 4Pdxz 0.00935 0.00190 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01144 0.00252 -0.000 -0.000 0.003
4 Total 7.03557 0.08265 0.000 0.000 -0.083
5 1 4s 1.87445 0.01149 -0.000 0.000 -0.011
5 2 4s 0.04244 0.00510 0.000 -0.000 0.005
5 3 4py 1.40114 0.07948 0.000 0.000 -0.079
5 4 4pz 1.70535 0.02097 -0.005 -0.000 -0.020
5 5 4px 1.80522 0.02482 0.005 0.000 0.024
5 6 4py 0.14218 0.00548 -0.000 0.000 0.005
5 7 4pz 0.01231 0.00762 0.001 -0.000 -0.008
5 8 4px -0.00293 0.00997 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01123 0.00257 -0.000 0.000 0.003
5 10 4Pdyz 0.00968 0.00220 -0.000 -0.000 0.002
5 11 4Pdz2 0.01169 0.00245 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00109 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01244 0.00247 0.000 0.000 0.002
5 Total 7.03381 0.08295 -0.001 0.000 -0.083
6 1 4s 1.87445 0.01149 0.000 -0.000 -0.011
6 2 4s 0.04244 0.00510 -0.000 0.000 0.005
6 3 4py 1.70499 0.00447 0.000 0.004 -0.002
6 4 4pz 1.70535 0.02097 0.003 -0.005 -0.020
6 5 4px 1.50136 0.05346 -0.003 0.000 -0.053
6 6 4py 0.03274 0.00605 0.000 -0.001 -0.006
6 7 4pz 0.01231 0.00762 -0.001 0.001 -0.008
6 8 4px 0.10650 0.00163 0.001 -0.000 0.002
6 9 4Pdxy 0.01216 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00137 0.000 -0.000 0.001
6 11 4Pdz2 0.01169 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00939 0.00192 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01151 0.00254 -0.000 0.000 0.003
6 Total 7.03381 0.08295 0.000 -0.000 -0.083
7 1 4s 1.87456 0.01151 0.000 0.000 -0.012
7 2 4s 0.04248 0.00514 -0.000 -0.000 0.005
7 3 4py 1.70427 0.00470 0.000 -0.004 -0.002
7 4 4pz 1.70790 0.02031 0.003 0.005 -0.020
7 5 4px 1.50453 0.05393 -0.003 -0.000 -0.054
7 6 4py 0.03287 0.00586 0.000 0.001 -0.006
7 7 4pz 0.01135 0.00752 -0.001 -0.001 -0.007
7 8 4px 0.10439 0.00202 0.001 0.000 0.002
7 9 4Pdxy 0.01208 0.00244 -0.000 -0.000 0.002
7 10 4Pdyz 0.00879 0.00135 0.000 0.000 0.001
7 11 4Pdz2 0.01156 0.00241 0.000 0.000 0.002
7 12 4Pdxz 0.00935 0.00190 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01144 0.00252 -0.000 -0.000 0.003
7 Total 7.03557 0.08265 0.000 0.000 -0.083
8 1 4s 1.87445 0.01149 -0.000 0.000 -0.011
8 2 4s 0.04244 0.00510 0.000 -0.000 0.005
8 3 4py 1.40116 0.07948 0.000 0.000 -0.079
8 4 4pz 1.70536 0.02097 -0.005 -0.000 -0.020
8 5 4px 1.80522 0.02481 0.005 0.000 0.024
8 6 4py 0.14217 0.00548 -0.000 0.000 0.005
8 7 4pz 0.01230 0.00762 0.001 -0.000 -0.008
8 8 4px -0.00294 0.00997 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01123 0.00257 -0.000 0.000 0.003
8 10 4Pdyz 0.00968 0.00220 -0.000 -0.000 0.002
8 11 4Pdz2 0.01169 0.00245 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00109 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01244 0.00247 0.000 0.000 0.002
8 Total 7.03382 0.08296 -0.001 0.000 -0.083
----------------------------------------------------------------
Total 54.00000 6.00379 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 18
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.447965 0.000000 0.000000
-3.223983 5.584102 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.447965 6.447965 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1080.1630
<dSpData1D:S at geom step 18
<sparsity:sparsity for geom step 18
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 19
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 18
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00323 } 6.00323
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1452.163 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.170532 -3933.186421 -3933.186421 0.001086 -4.766882 0.001798
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00376 } 6.00376
scf: 2 -3933.186345 -3933.186416 -3933.186416 0.000171 -4.767449 0.010729
spin moment: {S} , |S| = { -0.00001 -0.00002 6.00376 } 6.00376
scf: 3 -3933.186475 -3933.186422 -3933.186422 0.000136 -4.766850 0.000563
spin moment: {S} , |S| = { -0.00001 -0.00001 6.00376 } 6.00376
scf: 4 -3933.186425 -3933.186422 -3933.186422 0.000044 -4.766762 0.000422
spin moment: {S} , |S| = { -0.00001 -0.00002 6.00376 } 6.00376
scf: 5 -3933.186425 -3933.186422 -3933.186422 0.000030 -4.766616 0.000170
spin moment: {S} , |S| = { -0.00001 -0.00002 6.00376 } 6.00376
scf: 6 -3933.186422 -3933.186422 -3933.186422 0.000007 -4.766603 0.000101
spin moment: {S} , |S| = { -0.00001 -0.00002 6.00376 } 6.00376
scf: 7 -3933.186422 -3933.186422 -3933.186422 0.000003 -4.766599 0.000064
spin moment: {S} , |S| = { -0.00001 -0.00002 6.00376 } 6.00376
scf: 8 -3933.186422 -3933.186422 -3933.186422 0.000003 -4.766595 0.000009
spin moment: {S} , |S| = { -0.00001 -0.00002 6.00376 } 6.00376
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000029501
max |H_out - H_in| (eV) : 0.0000089813
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1864
spin moment: {S} , |S| = { -0.00001 -0.00002 6.00376 } 6.00376
siesta: Atomic forces (eV/Ang):
1 -0.026103 0.015070 0.000000
2 0.025838 -0.014918 -0.000000
3 -0.030696 0.120428 0.016343
4 -0.080649 -0.139556 0.045532
5 0.119541 0.033727 0.016278
6 0.030562 -0.120389 -0.016278
7 0.080535 0.139622 -0.045532
8 -0.119642 -0.033630 -0.016343
----------------------------------------
Tot -0.000614 0.000354 -0.000001
----------------------------------------
Max 0.139622
Res 0.070921 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.139622 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.73 0.93 0.29 0.06 0.04 0.17
(Free)E + p*V (eV/cell) -3933.6219
Target enthalpy (eV/cell) -3933.1864
siesta: Stress tensor (static) (eV/Ang**3):
0.000453 0.000108 0.000022
0.000108 0.000578 0.000038
0.000022 0.000038 0.000179
siesta: Pressure (static): -0.64598880 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000453 0.000108 0.000022
0.000108 0.000578 0.000038
0.000022 0.000038 0.000179
siesta: Pressure (total): -0.64598880 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26539 0.03178 -0.000 -0.000 0.032
1 2 4s 0.84707 0.04422 0.000 0.000 0.044
1 3 4py 0.21330 0.03246 -0.000 -0.000 0.032
1 4 4pz 0.21628 0.02641 -0.000 -0.000 0.026
1 5 4px 0.21341 0.03239 0.000 0.000 0.032
1 6 3dxy 1.11849 0.68034 0.008 -0.000 0.680
1 7 3dyz 1.01801 0.41555 -0.009 -0.000 0.415
1 8 3dz2 1.18465 0.93278 0.000 0.000 0.933
1 9 3dxz 1.01783 0.41595 0.009 0.000 0.416
1 10 3dx2-y2 1.11762 0.67953 -0.008 -0.000 0.679
1 11 3dxy -0.15863 0.01690 -0.004 0.000 -0.016
1 12 3dyz -0.18092 0.00568 0.004 -0.000 0.004
1 13 3dz2 -0.10545 0.01722 -0.000 -0.000 -0.017
1 14 3dxz -0.18012 0.00599 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15839 0.01697 0.004 0.000 -0.017
1 Total 5.89775 3.24920 -0.000 -0.000 3.249
2 1 4s -0.26540 0.03178 -0.000 -0.000 0.032
2 2 4s 0.84707 0.04422 0.000 0.000 0.044
2 3 4py 0.21330 0.03246 -0.000 -0.000 0.032
2 4 4pz 0.21628 0.02641 -0.000 -0.000 0.026
2 5 4px 0.21341 0.03239 0.000 0.000 0.032
2 6 3dxy 1.11849 0.68034 0.008 -0.000 0.680
2 7 3dyz 1.01801 0.41555 -0.009 -0.000 0.415
2 8 3dz2 1.18466 0.93278 0.000 0.000 0.933
2 9 3dxz 1.01783 0.41596 0.009 0.000 0.416
2 10 3dx2-y2 1.11762 0.67954 -0.008 -0.000 0.679
2 11 3dxy -0.15863 0.01690 -0.004 0.000 -0.016
2 12 3dyz -0.18092 0.00568 0.004 -0.000 0.004
2 13 3dz2 -0.10545 0.01722 -0.000 -0.000 -0.017
2 14 3dxz -0.18012 0.00599 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15840 0.01697 0.004 0.000 -0.017
2 Total 5.89775 3.24919 -0.000 -0.000 3.249
----------------------------------------------------------------
Total 11.79550 6.49839 -0.000 -0.000 6.498
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87429 0.01149 0.000 -0.000 -0.011
3 2 4s 0.04248 0.00510 -0.000 0.000 0.005
3 3 4py 1.70491 0.00438 0.000 0.004 -0.001
3 4 4pz 1.70508 0.02087 0.003 -0.005 -0.020
3 5 4px 1.50095 0.05325 -0.003 0.000 -0.053
3 6 4py 0.03279 0.00610 0.000 -0.001 -0.006
3 7 4pz 0.01244 0.00766 -0.001 0.001 -0.008
3 8 4px 0.10675 0.00156 0.001 -0.000 0.001
3 9 4Pdxy 0.01219 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00892 0.00137 0.000 -0.000 0.001
3 11 4Pdz2 0.01172 0.00245 0.000 -0.000 0.002
3 12 4Pdxz 0.00940 0.00193 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01153 0.00255 -0.000 0.000 0.003
3 Total 7.03346 0.08255 0.000 -0.000 -0.083
4 1 4s 1.87441 0.01150 0.000 0.000 -0.012
4 2 4s 0.04252 0.00513 -0.000 -0.000 0.005
4 3 4py 1.70414 0.00460 0.000 -0.004 -0.002
4 4 4pz 1.70777 0.02016 0.003 0.005 -0.019
4 5 4px 1.50431 0.05374 -0.003 -0.000 -0.054
4 6 4py 0.03294 0.00591 0.000 0.001 -0.006
4 7 4pz 0.01143 0.00755 -0.001 -0.001 -0.007
4 8 4px 0.10451 0.00198 0.001 0.000 0.002
4 9 4Pdxy 0.01211 0.00245 -0.000 -0.000 0.002
4 10 4Pdyz 0.00880 0.00135 0.000 0.000 0.001
4 11 4Pdz2 0.01159 0.00242 0.000 0.000 0.002
4 12 4Pdxz 0.00935 0.00190 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01146 0.00252 -0.000 -0.000 0.003
4 Total 7.03533 0.08223 0.000 0.000 -0.082
5 1 4s 1.87428 0.01149 -0.000 0.000 -0.011
5 2 4s 0.04249 0.00510 0.000 -0.000 0.005
5 3 4py 1.40063 0.07928 0.000 0.000 -0.079
5 4 4pz 1.70507 0.02087 -0.005 -0.000 -0.020
5 5 4px 1.80522 0.02505 0.005 0.000 0.025
5 6 4py 0.14246 0.00540 -0.000 0.000 0.005
5 7 4pz 0.01245 0.00766 0.001 -0.000 -0.008
5 8 4px -0.00291 0.01002 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01125 0.00258 -0.000 0.000 0.003
5 10 4Pdyz 0.00969 0.00221 -0.000 -0.000 0.002
5 11 4Pdz2 0.01172 0.00245 -0.000 -0.000 0.002
5 12 4Pdxz 0.00863 0.00109 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01247 0.00247 0.000 0.000 0.002
5 Total 7.03346 0.08254 -0.001 0.000 -0.083
6 1 4s 1.87428 0.01149 0.000 -0.000 -0.011
6 2 4s 0.04249 0.00510 -0.000 0.000 0.005
6 3 4py 1.70492 0.00438 0.000 0.004 -0.001
6 4 4pz 1.70507 0.02087 0.003 -0.005 -0.020
6 5 4px 1.50093 0.05325 -0.003 0.000 -0.053
6 6 4py 0.03280 0.00610 0.000 -0.001 -0.006
6 7 4pz 0.01245 0.00766 -0.001 0.001 -0.008
6 8 4px 0.10676 0.00156 0.001 -0.000 0.001
6 9 4Pdxy 0.01219 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00892 0.00137 0.000 -0.000 0.001
6 11 4Pdz2 0.01172 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00940 0.00193 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01153 0.00255 -0.000 0.000 0.003
6 Total 7.03346 0.08254 0.000 -0.000 -0.083
7 1 4s 1.87441 0.01150 0.000 0.000 -0.012
7 2 4s 0.04252 0.00513 -0.000 -0.000 0.005
7 3 4py 1.70414 0.00460 0.000 -0.004 -0.002
7 4 4pz 1.70777 0.02016 0.003 0.005 -0.019
7 5 4px 1.50430 0.05374 -0.003 -0.000 -0.054
7 6 4py 0.03294 0.00591 0.000 0.001 -0.006
7 7 4pz 0.01143 0.00755 -0.001 -0.001 -0.007
7 8 4px 0.10451 0.00198 0.001 0.000 0.002
7 9 4Pdxy 0.01211 0.00245 -0.000 -0.000 0.002
7 10 4Pdyz 0.00880 0.00135 0.000 0.000 0.001
7 11 4Pdz2 0.01159 0.00242 0.000 0.000 0.002
7 12 4Pdxz 0.00935 0.00190 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01146 0.00252 -0.000 -0.000 0.003
7 Total 7.03533 0.08223 0.000 0.000 -0.082
8 1 4s 1.87429 0.01149 -0.000 0.000 -0.011
8 2 4s 0.04248 0.00510 0.000 -0.000 0.005
8 3 4py 1.40065 0.07928 0.000 0.000 -0.079
8 4 4pz 1.70508 0.02087 -0.005 -0.000 -0.020
8 5 4px 1.80521 0.02504 0.005 0.000 0.025
8 6 4py 0.14245 0.00541 -0.000 0.000 0.005
8 7 4pz 0.01244 0.00766 0.001 -0.000 -0.008
8 8 4px -0.00291 0.01002 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01125 0.00258 -0.000 0.000 0.003
8 10 4Pdyz 0.00969 0.00221 -0.000 -0.000 0.002
8 11 4Pdz2 0.01172 0.00245 -0.000 -0.000 0.002
8 12 4Pdxz 0.00863 0.00109 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01247 0.00247 0.000 0.000 0.002
8 Total 7.03346 0.08255 -0.001 0.000 -0.083
----------------------------------------------------------------
Total 54.00000 6.00376 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 19
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.446671 0.000000 0.000000
-3.223336 5.582981 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.446671 6.446671 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1079.7295
<dSpData1D:S at geom step 19
<sparsity:sparsity for geom step 19
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 20
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 19
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00001 -0.00002 6.00320 } 6.00320
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1452.746 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.171268 -3933.187201 -3933.187201 0.001087 -4.762058 0.001746
spin moment: {S} , |S| = { -0.00001 -0.00002 6.00373 } 6.00373
scf: 2 -3933.187128 -3933.187196 -3933.187196 0.000167 -4.762620 0.010397
spin moment: {S} , |S| = { -0.00001 -0.00002 6.00373 } 6.00373
scf: 3 -3933.187253 -3933.187201 -3933.187201 0.000133 -4.762026 0.000561
spin moment: {S} , |S| = { -0.00001 -0.00002 6.00373 } 6.00373
scf: 4 -3933.187204 -3933.187202 -3933.187202 0.000044 -4.761937 0.000420
spin moment: {S} , |S| = { -0.00001 -0.00002 6.00373 } 6.00373
scf: 5 -3933.187205 -3933.187202 -3933.187202 0.000030 -4.761792 0.000169
spin moment: {S} , |S| = { -0.00001 -0.00002 6.00372 } 6.00372
scf: 6 -3933.187202 -3933.187202 -3933.187202 0.000007 -4.761779 0.000098
spin moment: {S} , |S| = { -0.00001 -0.00003 6.00372 } 6.00372
scf: 7 -3933.187202 -3933.187202 -3933.187202 0.000003 -4.761774 0.000059
spin moment: {S} , |S| = { -0.00002 -0.00003 6.00372 } 6.00372
scf: 8 -3933.187202 -3933.187202 -3933.187202 0.000003 -4.761771 0.000009
spin moment: {S} , |S| = { -0.00002 -0.00003 6.00372 } 6.00372
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000025968
max |H_out - H_in| (eV) : 0.0000089279
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1872
spin moment: {S} , |S| = { -0.00002 -0.00003 6.00372 } 6.00372
siesta: Atomic forces (eV/Ang):
1 -0.027788 0.016043 -0.000000
2 0.027530 -0.015895 -0.000000
3 -0.025614 0.115803 0.009416
4 -0.078625 -0.136047 0.040414
5 0.112990 0.035825 0.009349
6 0.025470 -0.115765 -0.009349
7 0.078508 0.136115 -0.040414
8 -0.113096 -0.035719 -0.009416
----------------------------------------
Tot -0.000625 0.000361 -0.000001
----------------------------------------
Max 0.136115
Res 0.068091 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.136115 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.63 0.84 0.21 0.07 0.04 0.18
(Free)E + p*V (eV/cell) -3933.5651
Target enthalpy (eV/cell) -3933.1872
siesta: Stress tensor (static) (eV/Ang**3):
0.000396 0.000112 0.000024
0.000112 0.000526 0.000041
0.000024 0.000041 0.000128
siesta: Pressure (static): -0.56067743 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000396 0.000112 0.000024
0.000112 0.000526 0.000041
0.000024 0.000041 0.000128
siesta: Pressure (total): -0.56067743 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26512 0.03171 -0.000 -0.000 0.032
1 2 4s 0.84738 0.04416 0.000 0.000 0.044
1 3 4py 0.21322 0.03246 -0.000 -0.000 0.032
1 4 4pz 0.21628 0.02639 -0.000 -0.000 0.026
1 5 4px 0.21334 0.03238 0.000 0.000 0.032
1 6 3dxy 1.11897 0.68045 0.008 -0.000 0.680
1 7 3dyz 1.01818 0.41531 -0.009 -0.000 0.415
1 8 3dz2 1.18541 0.93306 0.000 0.000 0.933
1 9 3dxz 1.01797 0.41573 0.009 0.000 0.416
1 10 3dx2-y2 1.11805 0.67959 -0.008 -0.000 0.680
1 11 3dxy -0.15899 0.01715 -0.004 0.000 -0.017
1 12 3dyz -0.18101 0.00563 0.004 -0.000 0.004
1 13 3dz2 -0.10609 0.01767 -0.000 -0.000 -0.018
1 14 3dxz -0.18017 0.00596 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15873 0.01722 0.004 0.000 -0.017
1 Total 5.89871 3.24794 -0.000 -0.000 3.248
2 1 4s -0.26512 0.03171 -0.000 -0.000 0.032
2 2 4s 0.84739 0.04416 0.000 0.000 0.044
2 3 4py 0.21322 0.03246 -0.000 -0.000 0.032
2 4 4pz 0.21628 0.02639 -0.000 -0.000 0.026
2 5 4px 0.21334 0.03238 0.000 0.000 0.032
2 6 3dxy 1.11898 0.68045 0.008 -0.000 0.680
2 7 3dyz 1.01818 0.41531 -0.009 -0.000 0.415
2 8 3dz2 1.18541 0.93306 0.000 0.000 0.933
2 9 3dxz 1.01797 0.41574 0.009 0.000 0.416
2 10 3dx2-y2 1.11805 0.67960 -0.008 -0.000 0.680
2 11 3dxy -0.15898 0.01715 -0.004 0.000 -0.017
2 12 3dyz -0.18101 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.10609 0.01767 -0.000 -0.000 -0.018
2 14 3dxz -0.18017 0.00596 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15873 0.01723 0.004 0.000 -0.017
2 Total 5.89871 3.24794 -0.000 -0.000 3.248
----------------------------------------------------------------
Total 11.79742 6.49588 -0.000 -0.000 6.496
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87412 0.01149 0.000 -0.000 -0.011
3 2 4s 0.04253 0.00509 -0.000 0.000 0.005
3 3 4py 1.70483 0.00430 0.000 0.004 -0.001
3 4 4pz 1.70480 0.02076 0.003 -0.005 -0.020
3 5 4px 1.50052 0.05304 -0.002 0.000 -0.053
3 6 4py 0.03285 0.00615 0.000 -0.001 -0.006
3 7 4pz 0.01258 0.00769 -0.001 0.001 -0.008
3 8 4px 0.10700 0.00149 0.001 -0.000 0.001
3 9 4Pdxy 0.01222 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00894 0.00137 0.000 -0.000 0.001
3 11 4Pdz2 0.01176 0.00246 0.000 -0.000 0.002
3 12 4Pdxz 0.00941 0.00194 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01155 0.00256 -0.000 0.000 0.003
3 Total 7.03311 0.08214 0.000 -0.000 -0.082
4 1 4s 1.87425 0.01150 0.000 0.000 -0.011
4 2 4s 0.04256 0.00513 -0.000 -0.000 0.005
4 3 4py 1.70401 0.00451 0.000 -0.004 -0.002
4 4 4pz 1.70765 0.02002 0.003 0.005 -0.019
4 5 4px 1.50408 0.05356 -0.003 -0.000 -0.053
4 6 4py 0.03300 0.00595 0.000 0.001 -0.006
4 7 4pz 0.01151 0.00758 -0.001 -0.001 -0.007
4 8 4px 0.10463 0.00193 0.001 0.000 0.002
4 9 4Pdxy 0.01213 0.00245 -0.000 -0.000 0.002
4 10 4Pdyz 0.00881 0.00136 0.000 0.000 0.001
4 11 4Pdz2 0.01161 0.00242 0.000 0.000 0.002
4 12 4Pdxz 0.00936 0.00191 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01147 0.00253 -0.000 -0.000 0.003
4 Total 7.03508 0.08180 0.000 0.000 -0.082
5 1 4s 1.87412 0.01149 -0.000 0.000 -0.011
5 2 4s 0.04253 0.00509 0.000 -0.000 0.005
5 3 4py 1.40013 0.07908 0.000 0.000 -0.079
5 4 4pz 1.70479 0.02077 -0.005 -0.000 -0.020
5 5 4px 1.80521 0.02528 0.005 0.000 0.025
5 6 4py 0.14274 0.00533 -0.000 0.000 0.005
5 7 4pz 0.01259 0.00769 0.001 -0.000 -0.008
5 8 4px -0.00288 0.01008 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01127 0.00259 -0.000 0.000 0.003
5 10 4Pdyz 0.00970 0.00222 -0.000 -0.000 0.002
5 11 4Pdz2 0.01176 0.00246 -0.000 -0.000 0.002
5 12 4Pdxz 0.00864 0.00109 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01250 0.00248 0.000 0.000 0.002
5 Total 7.03310 0.08214 -0.001 0.000 -0.082
6 1 4s 1.87412 0.01149 0.000 -0.000 -0.011
6 2 4s 0.04253 0.00509 -0.000 0.000 0.005
6 3 4py 1.70484 0.00430 0.000 0.004 -0.001
6 4 4pz 1.70479 0.02077 0.003 -0.005 -0.020
6 5 4px 1.50050 0.05304 -0.002 0.000 -0.053
6 6 4py 0.03285 0.00615 0.000 -0.001 -0.006
6 7 4pz 0.01259 0.00769 -0.001 0.001 -0.008
6 8 4px 0.10702 0.00149 0.001 -0.000 0.001
6 9 4Pdxy 0.01222 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00894 0.00137 0.000 -0.000 0.001
6 11 4Pdz2 0.01176 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00941 0.00194 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01155 0.00256 -0.000 0.000 0.003
6 Total 7.03310 0.08214 0.000 -0.000 -0.082
7 1 4s 1.87425 0.01150 0.000 0.000 -0.011
7 2 4s 0.04256 0.00513 -0.000 -0.000 0.005
7 3 4py 1.70402 0.00451 0.000 -0.004 -0.002
7 4 4pz 1.70765 0.02002 0.003 0.005 -0.019
7 5 4px 1.50407 0.05356 -0.003 -0.000 -0.053
7 6 4py 0.03300 0.00595 0.000 0.001 -0.006
7 7 4pz 0.01151 0.00758 -0.001 -0.001 -0.007
7 8 4px 0.10464 0.00193 0.001 0.000 0.002
7 9 4Pdxy 0.01213 0.00245 -0.000 -0.000 0.002
7 10 4Pdyz 0.00881 0.00136 0.000 0.000 0.001
7 11 4Pdz2 0.01161 0.00242 0.000 0.000 0.002
7 12 4Pdxz 0.00936 0.00191 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01147 0.00253 -0.000 -0.000 0.003
7 Total 7.03508 0.08180 0.000 0.000 -0.082
8 1 4s 1.87412 0.01149 -0.000 0.000 -0.011
8 2 4s 0.04253 0.00509 0.000 -0.000 0.005
8 3 4py 1.40015 0.07909 0.000 0.000 -0.079
8 4 4pz 1.70480 0.02076 -0.005 -0.000 -0.020
8 5 4px 1.80521 0.02528 0.005 0.000 0.025
8 6 4py 0.14273 0.00533 -0.000 0.000 0.005
8 7 4pz 0.01258 0.00769 0.001 -0.000 -0.008
8 8 4px -0.00288 0.01008 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01127 0.00259 -0.000 0.000 0.003
8 10 4Pdyz 0.00970 0.00222 -0.000 -0.000 0.002
8 11 4Pdz2 0.01176 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00864 0.00109 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01250 0.00248 0.000 0.000 0.002
8 Total 7.03311 0.08214 -0.001 0.000 -0.082
----------------------------------------------------------------
Total 54.00000 6.00372 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 20
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.445377 0.000000 0.000000
-3.222689 5.581860 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.445377 6.445377 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1079.2960
<dSpData1D:S at geom step 20
<sparsity:sparsity for geom step 20
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 21
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 20
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00002 -0.00003 6.00316 } 6.00316
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1453.329 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.171934 -3933.187911 -3933.187911 0.001088 -4.757282 0.001695
spin moment: {S} , |S| = { -0.00002 -0.00003 6.00370 } 6.00370
scf: 2 -3933.187842 -3933.187906 -3933.187906 0.000164 -4.757838 0.010074
spin moment: {S} , |S| = { -0.00002 -0.00003 6.00370 } 6.00370
scf: 3 -3933.187961 -3933.187912 -3933.187912 0.000130 -4.757248 0.000558
spin moment: {S} , |S| = { -0.00002 -0.00003 6.00370 } 6.00370
scf: 4 -3933.187914 -3933.187912 -3933.187912 0.000044 -4.757160 0.000419
spin moment: {S} , |S| = { -0.00002 -0.00003 6.00369 } 6.00369
scf: 5 -3933.187915 -3933.187912 -3933.187912 0.000030 -4.757015 0.000169
spin moment: {S} , |S| = { -0.00002 -0.00003 6.00369 } 6.00369
scf: 6 -3933.187912 -3933.187912 -3933.187912 0.000007 -4.757002 0.000098
spin moment: {S} , |S| = { -0.00002 -0.00004 6.00369 } 6.00369
scf: 7 -3933.187912 -3933.187912 -3933.187912 0.000003 -4.756997 0.000058
spin moment: {S} , |S| = { -0.00002 -0.00004 6.00369 } 6.00369
scf: 8 -3933.187912 -3933.187912 -3933.187912 0.000003 -4.756994 0.000009
spin moment: {S} , |S| = { -0.00002 -0.00004 6.00369 } 6.00369
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000025572
max |H_out - H_in| (eV) : 0.0000088228
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1879
spin moment: {S} , |S| = { -0.00002 -0.00004 6.00369 } 6.00369
siesta: Atomic forces (eV/Ang):
1 -0.029494 0.017029 -0.000000
2 0.029244 -0.016884 -0.000000
3 -0.020510 0.111170 0.002456
4 -0.076593 -0.132532 0.035281
5 0.106421 0.037938 0.002387
6 0.020356 -0.111132 -0.002387
7 0.076479 0.132598 -0.035281
8 -0.106531 -0.037823 -0.002456
----------------------------------------
Tot -0.000629 0.000364 -0.000001
----------------------------------------
Max 0.132598
Res 0.065436 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.132598 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.54 0.76 0.12 0.07 0.04 0.19
(Free)E + p*V (eV/cell) -3933.5079
Target enthalpy (eV/cell) -3933.1879
siesta: Stress tensor (static) (eV/Ang**3):
0.000339 0.000117 0.000025
0.000117 0.000473 0.000044
0.000025 0.000044 0.000078
siesta: Pressure (static): -0.47501847 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000339 0.000117 0.000025
0.000117 0.000473 0.000044
0.000025 0.000044 0.000078
siesta: Pressure (total): -0.47501847 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26484 0.03165 -0.000 -0.000 0.032
1 2 4s 0.84770 0.04411 0.000 0.000 0.044
1 3 4py 0.21315 0.03245 -0.000 -0.000 0.032
1 4 4pz 0.21628 0.02637 -0.000 -0.000 0.026
1 5 4px 0.21328 0.03237 0.000 0.000 0.032
1 6 3dxy 1.11946 0.68056 0.008 -0.000 0.681
1 7 3dyz 1.01834 0.41506 -0.009 -0.000 0.415
1 8 3dz2 1.18617 0.93335 0.000 0.000 0.933
1 9 3dxz 1.01811 0.41552 0.009 0.000 0.415
1 10 3dx2-y2 1.11847 0.67965 -0.008 -0.000 0.680
1 11 3dxy -0.15934 0.01741 -0.004 0.000 -0.017
1 12 3dyz -0.18111 0.00559 0.004 -0.000 0.004
1 13 3dz2 -0.10673 0.01812 -0.000 -0.000 -0.018
1 14 3dxz -0.18021 0.00593 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15906 0.01748 0.004 0.000 -0.017
1 Total 5.89966 3.24669 -0.000 -0.000 3.247
2 1 4s -0.26485 0.03165 -0.000 -0.000 0.032
2 2 4s 0.84771 0.04411 0.000 0.000 0.044
2 3 4py 0.21315 0.03245 -0.000 -0.000 0.032
2 4 4pz 0.21628 0.02637 -0.000 -0.000 0.026
2 5 4px 0.21328 0.03237 0.000 0.000 0.032
2 6 3dxy 1.11946 0.68056 0.008 -0.000 0.681
2 7 3dyz 1.01834 0.41506 -0.009 -0.000 0.415
2 8 3dz2 1.18617 0.93335 0.000 0.000 0.933
2 9 3dxz 1.01811 0.41552 0.009 0.000 0.415
2 10 3dx2-y2 1.11847 0.67966 -0.008 -0.000 0.680
2 11 3dxy -0.15934 0.01741 -0.004 0.000 -0.017
2 12 3dyz -0.18111 0.00559 0.004 -0.000 0.004
2 13 3dz2 -0.10674 0.01812 -0.000 -0.000 -0.018
2 14 3dxz -0.18021 0.00592 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15906 0.01748 0.004 0.000 -0.017
2 Total 5.89967 3.24669 -0.000 -0.000 3.247
----------------------------------------------------------------
Total 11.79933 6.49338 -0.000 -0.000 6.493
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87396 0.01148 0.000 -0.000 -0.011
3 2 4s 0.04257 0.00509 -0.000 0.000 0.005
3 3 4py 1.70475 0.00423 0.000 0.004 -0.001
3 4 4pz 1.70452 0.02066 0.003 -0.005 -0.020
3 5 4px 1.50009 0.05283 -0.002 0.000 -0.053
3 6 4py 0.03290 0.00621 0.000 -0.001 -0.006
3 7 4pz 0.01272 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10726 0.00143 0.001 -0.000 0.001
3 9 4Pdxy 0.01225 0.00252 -0.000 0.000 0.003
3 10 4Pdyz 0.00895 0.00138 0.000 -0.000 0.001
3 11 4Pdz2 0.01179 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00942 0.00194 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01157 0.00256 -0.000 0.000 0.003
3 Total 7.03276 0.08174 0.000 -0.000 -0.082
4 1 4s 1.87410 0.01150 0.000 0.000 -0.011
4 2 4s 0.04261 0.00513 -0.000 -0.000 0.005
4 3 4py 1.70388 0.00442 0.000 -0.004 -0.002
4 4 4pz 1.70752 0.01987 0.003 0.005 -0.019
4 5 4px 1.50385 0.05337 -0.003 -0.000 -0.053
4 6 4py 0.03307 0.00599 0.000 0.001 -0.006
4 7 4pz 0.01159 0.00761 -0.001 -0.001 -0.008
4 8 4px 0.10476 0.00188 0.001 0.000 0.002
4 9 4Pdxy 0.01215 0.00246 -0.000 -0.000 0.002
4 10 4Pdyz 0.00881 0.00136 0.000 0.000 0.001
4 11 4Pdz2 0.01164 0.00243 0.000 0.000 0.002
4 12 4Pdxz 0.00937 0.00191 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01149 0.00254 -0.000 -0.000 0.003
4 Total 7.03483 0.08138 0.000 0.000 -0.081
5 1 4s 1.87396 0.01148 -0.000 0.000 -0.011
5 2 4s 0.04257 0.00509 0.000 -0.000 0.005
5 3 4py 1.39962 0.07889 0.000 0.000 -0.079
5 4 4pz 1.70451 0.02066 -0.005 -0.000 -0.020
5 5 4px 1.80521 0.02552 0.005 0.000 0.025
5 6 4py 0.14303 0.00526 -0.000 0.000 0.005
5 7 4pz 0.01273 0.00773 0.001 -0.000 -0.008
5 8 4px -0.00285 0.01013 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01129 0.00260 -0.000 0.000 0.003
5 10 4Pdyz 0.00971 0.00222 -0.000 -0.000 0.002
5 11 4Pdz2 0.01179 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00866 0.00110 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01253 0.00248 0.000 0.000 0.002
5 Total 7.03275 0.08173 -0.001 0.000 -0.082
6 1 4s 1.87396 0.01148 0.000 -0.000 -0.011
6 2 4s 0.04257 0.00509 -0.000 0.000 0.005
6 3 4py 1.70476 0.00422 0.000 0.004 -0.001
6 4 4pz 1.70451 0.02066 0.003 -0.005 -0.020
6 5 4px 1.50007 0.05282 -0.002 0.000 -0.053
6 6 4py 0.03290 0.00621 0.000 -0.001 -0.006
6 7 4pz 0.01273 0.00773 -0.001 0.001 -0.008
6 8 4px 0.10727 0.00142 0.001 -0.000 0.001
6 9 4Pdxy 0.01225 0.00252 -0.000 0.000 0.003
6 10 4Pdyz 0.00895 0.00138 0.000 -0.000 0.001
6 11 4Pdz2 0.01179 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00942 0.00194 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01157 0.00256 -0.000 0.000 0.003
6 Total 7.03275 0.08173 0.000 -0.000 -0.082
7 1 4s 1.87410 0.01150 0.000 0.000 -0.011
7 2 4s 0.04261 0.00513 -0.000 -0.000 0.005
7 3 4py 1.70389 0.00442 0.000 -0.004 -0.002
7 4 4pz 1.70752 0.01987 0.003 0.005 -0.019
7 5 4px 1.50384 0.05337 -0.003 -0.000 -0.053
7 6 4py 0.03306 0.00599 0.000 0.001 -0.006
7 7 4pz 0.01159 0.00761 -0.001 -0.001 -0.008
7 8 4px 0.10476 0.00188 0.001 0.000 0.002
7 9 4Pdxy 0.01215 0.00246 -0.000 -0.000 0.002
7 10 4Pdyz 0.00882 0.00136 0.000 0.000 0.001
7 11 4Pdz2 0.01164 0.00243 0.000 0.000 0.002
7 12 4Pdxz 0.00937 0.00191 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01149 0.00254 -0.000 -0.000 0.003
7 Total 7.03483 0.08138 0.000 0.000 -0.081
8 1 4s 1.87396 0.01148 -0.000 0.000 -0.011
8 2 4s 0.04257 0.00509 0.000 -0.000 0.005
8 3 4py 1.39964 0.07889 0.000 0.000 -0.079
8 4 4pz 1.70452 0.02066 -0.005 -0.000 -0.020
8 5 4px 1.80520 0.02551 0.005 0.000 0.025
8 6 4py 0.14301 0.00526 -0.000 0.000 0.005
8 7 4pz 0.01272 0.00773 0.001 -0.000 -0.008
8 8 4px -0.00286 0.01013 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01129 0.00260 -0.000 0.000 0.003
8 10 4Pdyz 0.00971 0.00222 -0.000 -0.000 0.002
8 11 4Pdz2 0.01179 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00866 0.00110 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01253 0.00248 0.000 0.000 0.002
8 Total 7.03276 0.08174 -0.001 0.000 -0.082
----------------------------------------------------------------
Total 54.00000 6.00369 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 21
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.444083 0.000000 0.000000
-3.222042 5.580740 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.444083 6.444083 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1078.8627
<dSpData1D:S at geom step 21
<sparsity:sparsity for geom step 21
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 22
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 21
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00002 -0.00004 6.00313 } 6.00313
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1453.913 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.172529 -3933.188551 -3933.188551 0.001089 -4.752553 0.001643
spin moment: {S} , |S| = { -0.00002 -0.00004 6.00366 } 6.00366
scf: 2 -3933.188485 -3933.188546 -3933.188546 0.000161 -4.753104 0.009749
spin moment: {S} , |S| = { -0.00003 -0.00004 6.00366 } 6.00366
scf: 3 -3933.188598 -3933.188551 -3933.188551 0.000127 -4.752518 0.000556
spin moment: {S} , |S| = { -0.00002 -0.00004 6.00366 } 6.00366
scf: 4 -3933.188554 -3933.188551 -3933.188551 0.000044 -4.752430 0.000418
spin moment: {S} , |S| = { -0.00003 -0.00004 6.00366 } 6.00366
scf: 5 -3933.188555 -3933.188551 -3933.188551 0.000030 -4.752285 0.000169
spin moment: {S} , |S| = { -0.00003 -0.00005 6.00366 } 6.00366
scf: 6 -3933.188552 -3933.188551 -3933.188551 0.000007 -4.752272 0.000097
spin moment: {S} , |S| = { -0.00003 -0.00005 6.00366 } 6.00366
scf: 7 -3933.188552 -3933.188551 -3933.188551 0.000003 -4.752268 0.000056
spin moment: {S} , |S| = { -0.00003 -0.00005 6.00366 } 6.00366
scf: 8 -3933.188552 -3933.188551 -3933.188551 0.000002 -4.752265 0.000009
spin moment: {S} , |S| = { -0.00003 -0.00005 6.00366 } 6.00366
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000024742
max |H_out - H_in| (eV) : 0.0000087260
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1886
spin moment: {S} , |S| = { -0.00003 -0.00005 6.00366 } 6.00366
siesta: Atomic forces (eV/Ang):
1 -0.031222 0.018026 -0.000000
2 0.030981 -0.017887 -0.000000
3 -0.015376 0.106535 -0.004530
4 -0.074560 -0.129006 0.030129
5 0.099831 0.040070 -0.004609
6 0.015214 -0.106491 0.004609
7 0.074442 0.129074 -0.030129
8 -0.099950 -0.039951 0.004530
----------------------------------------
Tot -0.000639 0.000369 -0.000001
----------------------------------------
Max 0.129074
Res 0.062981 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.129074 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.45 0.67 0.04 0.07 0.04 0.19
(Free)E + p*V (eV/cell) -3933.4505
Target enthalpy (eV/cell) -3933.1886
siesta: Stress tensor (static) (eV/Ang**3):
0.000281 0.000121 0.000027
0.000121 0.000421 0.000046
0.000027 0.000046 0.000026
siesta: Pressure (static): -0.38895977 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000281 0.000121 0.000027
0.000121 0.000421 0.000046
0.000027 0.000046 0.000026
siesta: Pressure (total): -0.38895977 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26457 0.03158 -0.000 -0.000 0.032
1 2 4s 0.84802 0.04405 0.000 0.000 0.044
1 3 4py 0.21307 0.03245 -0.000 -0.000 0.032
1 4 4pz 0.21629 0.02634 -0.000 -0.000 0.026
1 5 4px 0.21321 0.03236 0.000 0.000 0.032
1 6 3dxy 1.11994 0.68067 0.008 -0.000 0.681
1 7 3dyz 1.01850 0.41482 -0.009 -0.000 0.415
1 8 3dz2 1.18693 0.93364 0.000 0.000 0.934
1 9 3dxz 1.01825 0.41530 0.009 0.000 0.415
1 10 3dx2-y2 1.11890 0.67971 -0.008 -0.000 0.680
1 11 3dxy -0.15969 0.01766 -0.004 0.000 -0.017
1 12 3dyz -0.18120 0.00554 0.004 -0.000 0.004
1 13 3dz2 -0.10738 0.01857 -0.000 -0.000 -0.019
1 14 3dxz -0.18025 0.00590 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15939 0.01773 0.004 0.000 -0.017
1 Total 5.90062 3.24544 -0.000 -0.000 3.245
2 1 4s -0.26457 0.03158 -0.000 -0.000 0.032
2 2 4s 0.84803 0.04405 0.000 0.000 0.044
2 3 4py 0.21307 0.03245 -0.000 -0.000 0.032
2 4 4pz 0.21629 0.02634 -0.000 -0.000 0.026
2 5 4px 0.21321 0.03236 0.000 0.000 0.032
2 6 3dxy 1.11995 0.68067 0.008 -0.000 0.681
2 7 3dyz 1.01850 0.41482 -0.009 -0.000 0.415
2 8 3dz2 1.18693 0.93364 0.000 0.000 0.934
2 9 3dxz 1.01825 0.41530 0.009 0.000 0.415
2 10 3dx2-y2 1.11890 0.67972 -0.008 -0.000 0.680
2 11 3dxy -0.15969 0.01766 -0.004 0.000 -0.017
2 12 3dyz -0.18120 0.00554 0.004 -0.000 0.004
2 13 3dz2 -0.10738 0.01857 -0.000 -0.000 -0.019
2 14 3dxz -0.18025 0.00589 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15940 0.01774 0.004 0.000 -0.017
2 Total 5.90062 3.24544 -0.000 -0.000 3.245
----------------------------------------------------------------
Total 11.80124 6.49087 -0.000 -0.000 6.491
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87380 0.01147 0.000 -0.000 -0.011
3 2 4s 0.04261 0.00508 -0.000 0.000 0.005
3 3 4py 1.70468 0.00416 0.000 0.004 -0.001
3 4 4pz 1.70424 0.02055 0.003 -0.005 -0.020
3 5 4px 1.49966 0.05261 -0.002 0.000 -0.053
3 6 4py 0.03295 0.00626 0.000 -0.001 -0.006
3 7 4pz 0.01286 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10752 0.00136 0.001 -0.000 0.001
3 9 4Pdxy 0.01228 0.00253 -0.000 0.000 0.003
3 10 4Pdyz 0.00897 0.00138 0.000 -0.000 0.001
3 11 4Pdz2 0.01182 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00195 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01160 0.00257 -0.000 0.000 0.003
3 Total 7.03240 0.08133 0.000 -0.000 -0.081
4 1 4s 1.87394 0.01149 0.000 0.000 -0.011
4 2 4s 0.04265 0.00512 -0.000 -0.000 0.005
4 3 4py 1.70375 0.00435 0.000 -0.004 -0.001
4 4 4pz 1.70740 0.01972 0.003 0.005 -0.019
4 5 4px 1.50361 0.05319 -0.003 -0.000 -0.053
4 6 4py 0.03313 0.00603 0.000 0.001 -0.006
4 7 4pz 0.01167 0.00764 -0.001 -0.001 -0.008
4 8 4px 0.10488 0.00184 0.001 0.000 0.002
4 9 4Pdxy 0.01218 0.00246 -0.000 -0.000 0.002
4 10 4Pdyz 0.00882 0.00136 0.000 0.000 0.001
4 11 4Pdz2 0.01166 0.00243 0.000 0.000 0.002
4 12 4Pdxz 0.00938 0.00191 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01150 0.00254 -0.000 -0.000 0.003
4 Total 7.03459 0.08096 0.000 0.000 -0.081
5 1 4s 1.87380 0.01147 -0.000 0.000 -0.011
5 2 4s 0.04261 0.00508 0.000 -0.000 0.005
5 3 4py 1.39911 0.07869 0.000 0.000 -0.079
5 4 4pz 1.70422 0.02056 -0.005 -0.000 -0.020
5 5 4px 1.80520 0.02575 0.005 0.000 0.025
5 6 4py 0.14331 0.00519 -0.000 0.000 0.005
5 7 4pz 0.01287 0.00776 0.001 -0.000 -0.008
5 8 4px -0.00283 0.01019 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01132 0.00261 -0.000 0.000 0.003
5 10 4Pdyz 0.00972 0.00223 -0.000 -0.000 0.002
5 11 4Pdz2 0.01182 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00868 0.00110 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01256 0.00249 0.000 0.000 0.002
5 Total 7.03239 0.08132 -0.001 0.000 -0.081
6 1 4s 1.87380 0.01147 0.000 -0.000 -0.011
6 2 4s 0.04261 0.00508 -0.000 0.000 0.005
6 3 4py 1.70468 0.00416 0.000 0.004 -0.001
6 4 4pz 1.70422 0.02056 0.003 -0.005 -0.020
6 5 4px 1.49964 0.05261 -0.002 0.000 -0.053
6 6 4py 0.03295 0.00626 0.000 -0.001 -0.006
6 7 4pz 0.01287 0.00776 -0.001 0.001 -0.008
6 8 4px 0.10753 0.00135 0.001 -0.000 0.001
6 9 4Pdxy 0.01228 0.00253 -0.000 0.000 0.003
6 10 4Pdyz 0.00897 0.00138 0.000 -0.000 0.001
6 11 4Pdz2 0.01182 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00943 0.00195 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00257 -0.000 0.000 0.003
6 Total 7.03239 0.08132 0.000 -0.000 -0.081
7 1 4s 1.87394 0.01149 0.000 0.000 -0.011
7 2 4s 0.04265 0.00512 -0.000 -0.000 0.005
7 3 4py 1.70376 0.00435 0.000 -0.004 -0.001
7 4 4pz 1.70740 0.01972 0.003 0.005 -0.019
7 5 4px 1.50361 0.05319 -0.003 -0.000 -0.053
7 6 4py 0.03313 0.00603 0.000 0.001 -0.006
7 7 4pz 0.01167 0.00764 -0.001 -0.001 -0.008
7 8 4px 0.10488 0.00184 0.001 0.000 0.002
7 9 4Pdxy 0.01218 0.00246 -0.000 -0.000 0.002
7 10 4Pdyz 0.00882 0.00136 0.000 0.000 0.001
7 11 4Pdz2 0.01166 0.00243 0.000 0.000 0.002
7 12 4Pdxz 0.00938 0.00191 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01150 0.00254 -0.000 -0.000 0.003
7 Total 7.03459 0.08096 0.000 0.000 -0.081
8 1 4s 1.87380 0.01147 -0.000 0.000 -0.011
8 2 4s 0.04261 0.00508 0.000 -0.000 0.005
8 3 4py 1.39913 0.07870 0.000 0.000 -0.079
8 4 4pz 1.70424 0.02055 -0.005 -0.000 -0.020
8 5 4px 1.80520 0.02574 0.005 0.000 0.025
8 6 4py 0.14330 0.00519 -0.000 0.000 0.005
8 7 4pz 0.01286 0.00776 0.001 -0.000 -0.008
8 8 4px -0.00283 0.01018 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01131 0.00261 -0.000 0.000 0.003
8 10 4Pdyz 0.00972 0.00223 -0.000 -0.000 0.002
8 11 4Pdz2 0.01182 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00868 0.00110 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01256 0.00249 0.000 0.000 0.002
8 Total 7.03240 0.08133 -0.001 0.000 -0.081
----------------------------------------------------------------
Total 54.00000 6.00366 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 22
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.442789 0.000000 0.000000
-3.221395 5.579619 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.442789 6.442789 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1078.4295
<dSpData1D:S at geom step 22
<sparsity:sparsity for geom step 22
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 23
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 22
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00003 -0.00005 6.00310 } 6.00310
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1454.497 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.173055 -3933.189120 -3933.189120 0.001090 -4.747871 0.001592
spin moment: {S} , |S| = { -0.00003 -0.00006 6.00363 } 6.00363
scf: 2 -3933.189058 -3933.189116 -3933.189116 0.000157 -4.748417 0.009425
spin moment: {S} , |S| = { -0.00003 -0.00006 6.00363 } 6.00363
scf: 3 -3933.189166 -3933.189121 -3933.189121 0.000124 -4.747836 0.000553
spin moment: {S} , |S| = { -0.00003 -0.00006 6.00363 } 6.00363
scf: 4 -3933.189124 -3933.189121 -3933.189121 0.000044 -4.747747 0.000417
spin moment: {S} , |S| = { -0.00003 -0.00006 6.00363 } 6.00363
scf: 5 -3933.189124 -3933.189121 -3933.189121 0.000030 -4.747603 0.000168
spin moment: {S} , |S| = { -0.00004 -0.00006 6.00363 } 6.00363
scf: 6 -3933.189121 -3933.189121 -3933.189121 0.000007 -4.747590 0.000096
spin moment: {S} , |S| = { -0.00004 -0.00006 6.00363 } 6.00363
scf: 7 -3933.189121 -3933.189121 -3933.189121 0.000003 -4.747585 0.000053
spin moment: {S} , |S| = { -0.00004 -0.00007 6.00363 } 6.00363
scf: 8 -3933.189121 -3933.189121 -3933.189121 0.000002 -4.747583 0.000009
spin moment: {S} , |S| = { -0.00004 -0.00007 6.00363 } 6.00363
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000022643
max |H_out - H_in| (eV) : 0.0000086686
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1891
spin moment: {S} , |S| = { -0.00004 -0.00007 6.00363 } 6.00363
siesta: Atomic forces (eV/Ang):
1 -0.032968 0.019034 -0.000000
2 0.032732 -0.018898 -0.000000
3 -0.010222 0.101886 -0.011546
4 -0.072520 -0.125471 0.024960
5 0.093226 0.042213 -0.011631
6 0.010055 -0.101842 0.011631
7 0.072401 0.125540 -0.024960
8 -0.093347 -0.042090 0.011546
----------------------------------------
Tot -0.000643 0.000371 -0.000001
----------------------------------------
Max 0.125540
Res 0.060753 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.125540 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.36 0.59 -0.04 0.08 0.05 0.20
(Free)E + p*V (eV/cell) -3933.3928
Target enthalpy (eV/cell) -3933.1891
siesta: Stress tensor (static) (eV/Ang**3):
0.000223 0.000125 0.000028
0.000125 0.000368 0.000049
0.000028 0.000049 -0.000025
siesta: Pressure (static): -0.30260950 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000223 0.000125 0.000028
0.000125 0.000368 0.000049
0.000028 0.000049 -0.000025
siesta: Pressure (total): -0.30260950 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26430 0.03151 -0.000 -0.000 0.032
1 2 4s 0.84834 0.04400 0.000 0.000 0.044
1 3 4py 0.21299 0.03244 -0.000 -0.000 0.032
1 4 4pz 0.21629 0.02632 -0.000 -0.000 0.026
1 5 4px 0.21314 0.03235 0.000 0.000 0.032
1 6 3dxy 1.12043 0.68078 0.008 -0.000 0.681
1 7 3dyz 1.01865 0.41458 -0.009 -0.000 0.414
1 8 3dz2 1.18769 0.93393 0.000 0.000 0.934
1 9 3dxz 1.01839 0.41508 0.009 0.000 0.415
1 10 3dx2-y2 1.11932 0.67977 -0.008 -0.000 0.680
1 11 3dxy -0.16005 0.01792 -0.004 0.000 -0.017
1 12 3dyz -0.18129 0.00550 0.004 -0.000 0.004
1 13 3dz2 -0.10802 0.01902 -0.000 -0.000 -0.019
1 14 3dxz -0.18028 0.00587 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15973 0.01799 0.004 0.000 -0.018
1 Total 5.90158 3.24419 -0.000 -0.000 3.244
2 1 4s -0.26430 0.03152 -0.000 -0.000 0.032
2 2 4s 0.84835 0.04400 0.000 0.000 0.044
2 3 4py 0.21299 0.03244 -0.000 -0.000 0.032
2 4 4pz 0.21629 0.02632 -0.000 -0.000 0.026
2 5 4px 0.21314 0.03235 0.000 0.000 0.032
2 6 3dxy 1.12043 0.68078 0.008 -0.000 0.681
2 7 3dyz 1.01865 0.41458 -0.009 -0.000 0.414
2 8 3dz2 1.18769 0.93393 0.000 0.000 0.934
2 9 3dxz 1.01839 0.41508 0.009 0.000 0.415
2 10 3dx2-y2 1.11932 0.67978 -0.008 -0.000 0.680
2 11 3dxy -0.16005 0.01792 -0.004 0.000 -0.017
2 12 3dyz -0.18129 0.00549 0.004 -0.000 0.004
2 13 3dz2 -0.10802 0.01902 -0.000 -0.000 -0.019
2 14 3dxz -0.18029 0.00587 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15973 0.01800 0.004 0.000 -0.018
2 Total 5.90158 3.24418 -0.000 -0.000 3.244
----------------------------------------------------------------
Total 11.80316 6.48837 -0.000 -0.000 6.488
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87364 0.01147 0.000 -0.000 -0.011
3 2 4s 0.04265 0.00507 -0.000 0.000 0.005
3 3 4py 1.70460 0.00411 0.000 0.004 -0.001
3 4 4pz 1.70396 0.02045 0.003 -0.005 -0.020
3 5 4px 1.49922 0.05240 -0.002 0.000 -0.052
3 6 4py 0.03300 0.00631 0.000 -0.001 -0.006
3 7 4pz 0.01300 0.00780 -0.001 0.001 -0.008
3 8 4px 0.10777 0.00129 0.001 -0.000 0.001
3 9 4Pdxy 0.01230 0.00253 -0.000 0.000 0.003
3 10 4Pdyz 0.00899 0.00139 0.000 -0.000 0.001
3 11 4Pdz2 0.01186 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00195 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00258 -0.000 0.000 0.003
3 Total 7.03205 0.08092 0.000 -0.000 -0.081
4 1 4s 1.87378 0.01149 0.000 0.000 -0.011
4 2 4s 0.04270 0.00512 -0.000 -0.000 0.005
4 3 4py 1.70363 0.00427 0.000 -0.004 -0.001
4 4 4pz 1.70728 0.01958 0.003 0.005 -0.019
4 5 4px 1.50338 0.05301 -0.002 -0.000 -0.053
4 6 4py 0.03319 0.00607 0.000 0.001 -0.006
4 7 4pz 0.01175 0.00767 -0.001 -0.001 -0.008
4 8 4px 0.10500 0.00179 0.001 0.000 0.002
4 9 4Pdxy 0.01220 0.00246 -0.000 -0.000 0.002
4 10 4Pdyz 0.00883 0.00137 0.000 0.000 0.001
4 11 4Pdz2 0.01169 0.00244 0.000 0.000 0.002
4 12 4Pdxz 0.00939 0.00192 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01152 0.00255 -0.000 -0.000 0.003
4 Total 7.03434 0.08053 0.000 0.000 -0.081
5 1 4s 1.87363 0.01147 -0.000 0.000 -0.011
5 2 4s 0.04265 0.00507 0.000 -0.000 0.005
5 3 4py 1.39861 0.07850 0.000 0.000 -0.078
5 4 4pz 1.70394 0.02045 -0.005 0.000 -0.020
5 5 4px 1.80520 0.02598 0.005 0.000 0.026
5 6 4py 0.14359 0.00511 -0.000 0.000 0.005
5 7 4pz 0.01301 0.00780 0.001 -0.000 -0.008
5 8 4px -0.00280 0.01024 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01134 0.00262 -0.000 0.000 0.003
5 10 4Pdyz 0.00973 0.00223 -0.000 -0.000 0.002
5 11 4Pdz2 0.01186 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00870 0.00110 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01259 0.00250 0.000 0.000 0.002
5 Total 7.03204 0.08092 -0.001 0.000 -0.081
6 1 4s 1.87363 0.01147 0.000 -0.000 -0.011
6 2 4s 0.04265 0.00507 -0.000 0.000 0.005
6 3 4py 1.70460 0.00411 0.000 0.004 -0.001
6 4 4pz 1.70394 0.02045 0.003 -0.005 -0.020
6 5 4px 1.49920 0.05240 -0.002 0.000 -0.052
6 6 4py 0.03300 0.00631 0.000 -0.001 -0.006
6 7 4pz 0.01301 0.00780 -0.001 0.001 -0.008
6 8 4px 0.10779 0.00129 0.001 -0.000 0.001
6 9 4Pdxy 0.01231 0.00253 -0.000 0.000 0.003
6 10 4Pdyz 0.00899 0.00139 0.000 -0.000 0.001
6 11 4Pdz2 0.01186 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00195 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00258 -0.000 0.000 0.003
6 Total 7.03204 0.08092 0.000 -0.000 -0.081
7 1 4s 1.87378 0.01149 0.000 0.000 -0.011
7 2 4s 0.04270 0.00512 -0.000 -0.000 0.005
7 3 4py 1.70364 0.00427 0.000 -0.004 -0.001
7 4 4pz 1.70728 0.01958 0.003 0.005 -0.019
7 5 4px 1.50338 0.05301 -0.002 -0.000 -0.053
7 6 4py 0.03319 0.00607 0.000 0.001 -0.006
7 7 4pz 0.01175 0.00767 -0.001 -0.001 -0.008
7 8 4px 0.10500 0.00179 0.001 0.000 0.002
7 9 4Pdxy 0.01220 0.00246 -0.000 -0.000 0.002
7 10 4Pdyz 0.00883 0.00137 0.000 0.000 0.001
7 11 4Pdz2 0.01169 0.00244 0.000 0.000 0.002
7 12 4Pdxz 0.00939 0.00192 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01152 0.00255 -0.000 -0.000 0.003
7 Total 7.03434 0.08053 0.000 0.000 -0.081
8 1 4s 1.87364 0.01147 -0.000 0.000 -0.011
8 2 4s 0.04265 0.00507 0.000 -0.000 0.005
8 3 4py 1.39863 0.07850 0.000 0.000 -0.078
8 4 4pz 1.70396 0.02045 -0.005 -0.000 -0.020
8 5 4px 1.80519 0.02597 0.005 0.000 0.026
8 6 4py 0.14358 0.00512 -0.000 0.000 0.005
8 7 4pz 0.01300 0.00780 0.001 -0.000 -0.008
8 8 4px -0.00280 0.01024 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01134 0.00262 -0.000 0.000 0.003
8 10 4Pdyz 0.00973 0.00223 -0.000 -0.000 0.002
8 11 4Pdz2 0.01186 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00870 0.00110 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01259 0.00250 0.000 0.000 0.002
8 Total 7.03205 0.08092 -0.001 0.000 -0.081
----------------------------------------------------------------
Total 54.00000 6.00363 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 23
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.441495 0.000000 0.000000
-3.220748 5.578498 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.441495 6.441495 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1077.9963
<dSpData1D:S at geom step 23
<sparsity:sparsity for geom step 23
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 24
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 23
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00004 -0.00007 6.00306 } 6.00306
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1455.081 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.173510 -3933.189620 -3933.189620 0.001091 -4.743237 0.001541
spin moment: {S} , |S| = { -0.00004 -0.00007 6.00360 } 6.00360
scf: 2 -3933.189561 -3933.189616 -3933.189616 0.000154 -4.743270 0.009106
spin moment: {S} , |S| = { -0.00004 -0.00008 6.00360 } 6.00360
scf: 3 -3933.189664 -3933.189621 -3933.189621 0.000121 -4.743200 0.000550
spin moment: {S} , |S| = { -0.00004 -0.00007 6.00360 } 6.00360
scf: 4 -3933.189624 -3933.189621 -3933.189621 0.000044 -4.742605 0.000416
spin moment: {S} , |S| = { -0.00004 -0.00008 6.00360 } 6.00360
scf: 5 -3933.189624 -3933.189621 -3933.189621 0.000030 -4.742462 0.000169
spin moment: {S} , |S| = { -0.00005 -0.00008 6.00360 } 6.00360
scf: 6 -3933.189621 -3933.189621 -3933.189621 0.000007 -4.742449 0.000096
spin moment: {S} , |S| = { -0.00005 -0.00008 6.00360 } 6.00360
scf: 7 -3933.189621 -3933.189621 -3933.189621 0.000003 -4.742444 0.000056
spin moment: {S} , |S| = { -0.00005 -0.00009 6.00360 } 6.00360
scf: 8 -3933.189621 -3933.189621 -3933.189621 0.000002 -4.742441 0.000009
spin moment: {S} , |S| = { -0.00005 -0.00009 6.00360 } 6.00360
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000024980
max |H_out - H_in| (eV) : 0.0000085273
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1896
spin moment: {S} , |S| = { -0.00005 -0.00009 6.00360 } 6.00360
siesta: Atomic forces (eV/Ang):
1 -0.034738 0.020056 -0.000000
2 0.034509 -0.019924 -0.000000
3 -0.005045 0.097230 -0.018591
4 -0.070470 -0.121932 0.019774
5 0.086602 0.044377 -0.018679
6 0.004869 -0.097189 0.018679
7 0.070361 0.121995 -0.019774
8 -0.086726 -0.044246 0.018591
----------------------------------------
Tot -0.000637 0.000368 -0.000001
----------------------------------------
Max 0.121995
Res 0.058783 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.121995 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.27 0.50 -0.12 0.08 0.05 0.21
(Free)E + p*V (eV/cell) -3933.3349
Target enthalpy (eV/cell) -3933.1896
siesta: Stress tensor (static) (eV/Ang**3):
0.000166 0.000130 0.000030
0.000130 0.000315 0.000052
0.000030 0.000052 -0.000076
siesta: Pressure (static): -0.21591137 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000166 0.000130 0.000030
0.000130 0.000315 0.000052
0.000030 0.000052 -0.000076
siesta: Pressure (total): -0.21591137 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26402 0.03145 -0.000 -0.000 0.031
1 2 4s 0.84867 0.04394 0.000 0.000 0.044
1 3 4py 0.21292 0.03244 -0.000 -0.000 0.032
1 4 4pz 0.21629 0.02629 -0.000 -0.000 0.026
1 5 4px 0.21308 0.03234 0.000 0.000 0.032
1 6 3dxy 1.12091 0.68089 0.008 -0.000 0.681
1 7 3dyz 1.01880 0.41434 -0.009 -0.000 0.414
1 8 3dz2 1.18845 0.93422 0.000 0.000 0.934
1 9 3dxz 1.01852 0.41486 0.009 0.000 0.415
1 10 3dx2-y2 1.11975 0.67984 -0.008 -0.000 0.680
1 11 3dxy -0.16040 0.01818 -0.004 0.000 -0.018
1 12 3dyz -0.18138 0.00545 0.004 -0.000 0.004
1 13 3dz2 -0.10866 0.01947 -0.000 -0.000 -0.019
1 14 3dxz -0.18032 0.00584 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.16006 0.01825 0.004 0.000 -0.018
1 Total 5.90253 3.24293 -0.000 -0.000 3.243
2 1 4s -0.26403 0.03145 -0.000 -0.000 0.031
2 2 4s 0.84868 0.04394 0.000 0.000 0.044
2 3 4py 0.21292 0.03244 -0.000 -0.000 0.032
2 4 4pz 0.21629 0.02629 -0.000 -0.000 0.026
2 5 4px 0.21308 0.03234 0.000 0.000 0.032
2 6 3dxy 1.12092 0.68089 0.008 -0.000 0.681
2 7 3dyz 1.01881 0.41433 -0.009 -0.000 0.414
2 8 3dz2 1.18845 0.93422 0.000 0.000 0.934
2 9 3dxz 1.01852 0.41486 0.009 0.000 0.415
2 10 3dx2-y2 1.11975 0.67984 -0.008 -0.000 0.680
2 11 3dxy -0.16040 0.01818 -0.004 0.000 -0.018
2 12 3dyz -0.18138 0.00545 0.004 -0.000 0.004
2 13 3dz2 -0.10867 0.01947 -0.000 -0.000 -0.019
2 14 3dxz -0.18032 0.00584 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.16006 0.01825 0.004 0.000 -0.018
2 Total 5.90254 3.24293 -0.000 -0.000 3.243
----------------------------------------------------------------
Total 11.80507 6.48586 -0.000 -0.000 6.486
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87347 0.01146 0.000 -0.000 -0.011
3 2 4s 0.04270 0.00507 -0.000 0.000 0.005
3 3 4py 1.70452 0.00407 0.000 0.004 -0.000
3 4 4pz 1.70368 0.02034 0.003 -0.005 -0.020
3 5 4px 1.49879 0.05219 -0.002 0.000 -0.052
3 6 4py 0.03305 0.00637 0.000 -0.001 -0.006
3 7 4pz 0.01314 0.00783 -0.001 0.001 -0.008
3 8 4px 0.10803 0.00122 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00254 -0.000 0.000 0.003
3 10 4Pdyz 0.00900 0.00139 0.000 -0.000 0.001
3 11 4Pdz2 0.01189 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00196 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00259 -0.000 0.000 0.003
3 Total 7.03169 0.08052 0.000 -0.000 -0.081
4 1 4s 1.87363 0.01148 0.000 0.000 -0.011
4 2 4s 0.04274 0.00512 -0.000 -0.000 0.005
4 3 4py 1.70350 0.00421 0.000 -0.004 -0.001
4 4 4pz 1.70715 0.01943 0.003 0.005 -0.019
4 5 4px 1.50315 0.05282 -0.002 -0.000 -0.053
4 6 4py 0.03326 0.00612 0.000 0.001 -0.006
4 7 4pz 0.01183 0.00770 -0.001 -0.001 -0.008
4 8 4px 0.10512 0.00175 0.001 0.000 0.002
4 9 4Pdxy 0.01222 0.00247 -0.000 -0.000 0.002
4 10 4Pdyz 0.00884 0.00137 0.000 0.000 0.001
4 11 4Pdz2 0.01171 0.00244 0.000 0.000 0.002
4 12 4Pdxz 0.00940 0.00192 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01154 0.00256 -0.000 -0.000 0.003
4 Total 7.03409 0.08011 0.000 0.000 -0.080
5 1 4s 1.87347 0.01146 -0.000 0.000 -0.011
5 2 4s 0.04270 0.00507 0.000 -0.000 0.005
5 3 4py 1.39810 0.07830 0.000 0.000 -0.078
5 4 4pz 1.70366 0.02035 -0.005 0.000 -0.020
5 5 4px 1.80519 0.02622 0.005 0.000 0.026
5 6 4py 0.14388 0.00504 -0.000 0.000 0.005
5 7 4pz 0.01315 0.00784 0.001 -0.000 -0.008
5 8 4px -0.00278 0.01030 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01136 0.00263 -0.000 0.000 0.003
5 10 4Pdyz 0.00974 0.00224 -0.000 -0.000 0.002
5 11 4Pdz2 0.01189 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00871 0.00111 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01262 0.00250 0.000 0.000 0.003
5 Total 7.03168 0.08051 -0.001 0.000 -0.081
6 1 4s 1.87347 0.01146 0.000 -0.000 -0.011
6 2 4s 0.04270 0.00507 -0.000 0.000 0.005
6 3 4py 1.70452 0.00407 0.000 0.004 -0.000
6 4 4pz 1.70366 0.02035 0.003 -0.005 -0.020
6 5 4px 1.49877 0.05218 -0.002 0.000 -0.052
6 6 4py 0.03305 0.00637 0.000 -0.001 -0.006
6 7 4pz 0.01315 0.00784 -0.001 0.001 -0.008
6 8 4px 0.10805 0.00122 0.001 -0.000 0.001
6 9 4Pdxy 0.01233 0.00254 -0.000 0.000 0.003
6 10 4Pdyz 0.00900 0.00139 0.000 -0.000 0.001
6 11 4Pdz2 0.01189 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00196 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01164 0.00259 -0.000 0.000 0.003
6 Total 7.03168 0.08051 0.000 -0.000 -0.081
7 1 4s 1.87363 0.01148 0.000 0.000 -0.011
7 2 4s 0.04274 0.00512 -0.000 -0.000 0.005
7 3 4py 1.70351 0.00421 0.000 -0.004 -0.001
7 4 4pz 1.70715 0.01943 0.003 0.005 -0.019
7 5 4px 1.50314 0.05282 -0.002 -0.000 -0.053
7 6 4py 0.03325 0.00612 0.000 0.001 -0.006
7 7 4pz 0.01183 0.00770 -0.001 -0.001 -0.008
7 8 4px 0.10513 0.00175 0.001 0.000 0.002
7 9 4Pdxy 0.01222 0.00247 -0.000 -0.000 0.002
7 10 4Pdyz 0.00884 0.00137 0.000 0.000 0.001
7 11 4Pdz2 0.01171 0.00244 0.000 0.000 0.002
7 12 4Pdxz 0.00940 0.00192 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01154 0.00256 -0.000 -0.000 0.003
7 Total 7.03409 0.08011 0.000 0.000 -0.080
8 1 4s 1.87347 0.01146 -0.000 0.000 -0.011
8 2 4s 0.04270 0.00507 0.000 -0.000 0.005
8 3 4py 1.39812 0.07830 0.000 0.000 -0.078
8 4 4pz 1.70368 0.02034 -0.005 -0.000 -0.020
8 5 4px 1.80519 0.02621 0.005 0.000 0.026
8 6 4py 0.14386 0.00504 -0.000 0.000 0.005
8 7 4pz 0.01314 0.00783 0.001 -0.000 -0.008
8 8 4px -0.00278 0.01029 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01136 0.00263 -0.000 0.000 0.003
8 10 4Pdyz 0.00974 0.00224 -0.000 -0.000 0.002
8 11 4Pdz2 0.01189 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00871 0.00111 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01261 0.00250 0.000 0.000 0.003
8 Total 7.03169 0.08052 -0.001 0.000 -0.081
----------------------------------------------------------------
Total 54.00000 6.00360 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 24
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.440201 0.000000 0.000000
-3.220101 5.577378 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.440201 6.440201 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1077.5633
<dSpData1D:S at geom step 24
<sparsity:sparsity for geom step 24
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 25
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 24
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00005 -0.00009 6.00303 } 6.00303
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1455.666 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.173895 -3933.190049 -3933.190049 0.001092 -4.738143 0.001489
spin moment: {S} , |S| = { -0.00005 -0.00009 6.00357 } 6.00357
scf: 2 -3933.189993 -3933.190045 -3933.190045 0.000151 -4.738678 0.008781
spin moment: {S} , |S| = { -0.00006 -0.00010 6.00357 } 6.00357
scf: 3 -3933.190090 -3933.190049 -3933.190049 0.000119 -4.738106 0.000547
spin moment: {S} , |S| = { -0.00006 -0.00010 6.00357 } 6.00357
scf: 4 -3933.190052 -3933.190050 -3933.190050 0.000043 -4.738017 0.000415
spin moment: {S} , |S| = { -0.00006 -0.00010 6.00357 } 6.00357
scf: 5 -3933.190053 -3933.190050 -3933.190050 0.000030 -4.737874 0.000168
spin moment: {S} , |S| = { -0.00006 -0.00010 6.00357 } 6.00357
scf: 6 -3933.190050 -3933.190050 -3933.190050 0.000007 -4.737861 0.000095
spin moment: {S} , |S| = { -0.00006 -0.00011 6.00356 } 6.00356
scf: 7 -3933.190050 -3933.190050 -3933.190050 0.000003 -4.737856 0.000052
spin moment: {S} , |S| = { -0.00006 -0.00011 6.00356 } 6.00356
scf: 8 -3933.190050 -3933.190050 -3933.190050 0.000002 -4.737854 0.000008
spin moment: {S} , |S| = { -0.00007 -0.00011 6.00356 } 6.00356
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000022457
max |H_out - H_in| (eV) : 0.0000084871
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1900
spin moment: {S} , |S| = { -0.00007 -0.00011 6.00356 } 6.00356
siesta: Atomic forces (eV/Ang):
1 -0.036531 0.021091 -0.000000
2 0.036301 -0.020958 -0.000000
3 0.000156 0.092568 -0.025662
4 -0.068424 -0.118385 0.014576
5 0.079964 0.046559 -0.025754
6 -0.000339 -0.092530 0.025754
7 0.068313 0.118449 -0.014576
8 -0.080088 -0.046419 0.025662
----------------------------------------
Tot -0.000649 0.000374 -0.000001
----------------------------------------
Max 0.118449
Res 0.057104 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.118449 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.17 0.42 -0.21 0.09 0.05 0.21
(Free)E + p*V (eV/cell) -3933.2768
Target enthalpy (eV/cell) -3933.1900
siesta: Stress tensor (static) (eV/Ang**3):
0.000107 0.000134 0.000032
0.000134 0.000262 0.000055
0.000032 0.000055 -0.000128
siesta: Pressure (static): -0.12898901 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000107 0.000134 0.000032
0.000134 0.000262 0.000055
0.000032 0.000055 -0.000128
siesta: Pressure (total): -0.12898901 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26375 0.03138 -0.000 -0.000 0.031
1 2 4s 0.84900 0.04389 0.000 0.000 0.044
1 3 4py 0.21284 0.03243 -0.000 -0.000 0.032
1 4 4pz 0.21629 0.02627 -0.000 -0.000 0.026
1 5 4px 0.21301 0.03233 0.000 0.000 0.032
1 6 3dxy 1.12140 0.68100 0.008 -0.000 0.681
1 7 3dyz 1.01896 0.41409 -0.009 -0.000 0.414
1 8 3dz2 1.18921 0.93451 0.000 0.000 0.935
1 9 3dxz 1.01865 0.41464 0.009 0.000 0.415
1 10 3dx2-y2 1.12017 0.67990 -0.008 -0.000 0.680
1 11 3dxy -0.16076 0.01843 -0.004 0.000 -0.018
1 12 3dyz -0.18147 0.00541 0.004 -0.000 0.003
1 13 3dz2 -0.10931 0.01993 -0.000 -0.000 -0.020
1 14 3dxz -0.18035 0.00581 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.16039 0.01851 0.004 0.000 -0.018
1 Total 5.90349 3.24168 -0.000 -0.000 3.242
2 1 4s -0.26376 0.03139 -0.000 -0.000 0.031
2 2 4s 0.84901 0.04389 0.000 0.000 0.044
2 3 4py 0.21284 0.03243 -0.000 -0.000 0.032
2 4 4pz 0.21629 0.02627 -0.000 -0.000 0.026
2 5 4px 0.21301 0.03233 0.000 0.000 0.032
2 6 3dxy 1.12140 0.68101 0.008 -0.000 0.681
2 7 3dyz 1.01896 0.41409 -0.009 -0.000 0.414
2 8 3dz2 1.18921 0.93451 0.000 0.000 0.935
2 9 3dxz 1.01865 0.41464 0.009 0.000 0.415
2 10 3dx2-y2 1.12017 0.67990 -0.008 -0.000 0.680
2 11 3dxy -0.16076 0.01843 -0.004 0.000 -0.018
2 12 3dyz -0.18147 0.00540 0.004 -0.000 0.003
2 13 3dz2 -0.10931 0.01993 -0.000 -0.000 -0.020
2 14 3dxz -0.18035 0.00581 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.16039 0.01851 0.004 0.000 -0.018
2 Total 5.90349 3.24168 -0.000 -0.000 3.242
----------------------------------------------------------------
Total 11.80698 6.48336 -0.000 -0.000 6.483
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87331 0.01146 0.000 -0.000 -0.011
3 2 4s 0.04274 0.00506 -0.000 0.000 0.005
3 3 4py 1.70444 0.00405 0.000 0.004 -0.000
3 4 4pz 1.70340 0.02024 0.003 -0.005 -0.020
3 5 4px 1.49836 0.05197 -0.002 0.000 -0.052
3 6 4py 0.03310 0.00642 0.000 -0.001 -0.006
3 7 4pz 0.01328 0.00787 -0.001 0.001 -0.008
3 8 4px 0.10829 0.00116 0.001 -0.000 0.001
3 9 4Pdxy 0.01236 0.00255 -0.000 0.000 0.003
3 10 4Pdyz 0.00902 0.00140 0.000 -0.000 0.001
3 11 4Pdz2 0.01192 0.00250 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00196 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01166 0.00260 -0.000 0.000 0.003
3 Total 7.03134 0.08011 0.000 -0.000 -0.080
4 1 4s 1.87347 0.01148 0.000 0.000 -0.011
4 2 4s 0.04279 0.00511 -0.000 -0.000 0.005
4 3 4py 1.70337 0.00415 0.000 -0.004 -0.001
4 4 4pz 1.70703 0.01929 0.003 0.005 -0.019
4 5 4px 1.50292 0.05264 -0.002 -0.000 -0.053
4 6 4py 0.03332 0.00616 0.000 0.001 -0.006
4 7 4pz 0.01191 0.00773 -0.001 -0.001 -0.008
4 8 4px 0.10524 0.00170 0.001 0.000 0.002
4 9 4Pdxy 0.01225 0.00247 -0.000 -0.000 0.002
4 10 4Pdyz 0.00885 0.00137 0.000 0.000 0.001
4 11 4Pdz2 0.01174 0.00245 0.000 0.000 0.002
4 12 4Pdxz 0.00940 0.00193 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01155 0.00256 -0.000 -0.000 0.003
4 Total 7.03384 0.07969 0.000 0.000 -0.080
5 1 4s 1.87330 0.01146 -0.000 0.000 -0.011
5 2 4s 0.04274 0.00506 0.000 -0.000 0.005
5 3 4py 1.39759 0.07811 0.000 0.000 -0.078
5 4 4pz 1.70338 0.02024 -0.005 0.000 -0.020
5 5 4px 1.80519 0.02645 0.005 0.000 0.026
5 6 4py 0.14416 0.00497 -0.000 -0.000 0.005
5 7 4pz 0.01329 0.00787 0.001 -0.000 -0.008
5 8 4px -0.00275 0.01035 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01138 0.00263 -0.000 0.000 0.003
5 10 4Pdyz 0.00975 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01193 0.00250 -0.000 -0.000 0.002
5 12 4Pdxz 0.00873 0.00111 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00251 0.000 -0.000 0.003
5 Total 7.03133 0.08010 -0.001 0.000 -0.080
6 1 4s 1.87330 0.01146 0.000 -0.000 -0.011
6 2 4s 0.04274 0.00506 -0.000 0.000 0.005
6 3 4py 1.70444 0.00404 0.000 0.004 -0.000
6 4 4pz 1.70338 0.02024 0.003 -0.005 -0.020
6 5 4px 1.49834 0.05197 -0.002 0.000 -0.052
6 6 4py 0.03310 0.00642 0.000 -0.001 -0.006
6 7 4pz 0.01329 0.00787 -0.001 0.001 -0.008
6 8 4px 0.10830 0.00115 0.001 -0.000 0.001
6 9 4Pdxy 0.01236 0.00255 -0.000 0.000 0.003
6 10 4Pdyz 0.00902 0.00140 0.000 -0.000 0.001
6 11 4Pdz2 0.01193 0.00250 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00196 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01166 0.00260 -0.000 0.000 0.003
6 Total 7.03133 0.08010 0.000 -0.000 -0.080
7 1 4s 1.87347 0.01148 0.000 0.000 -0.011
7 2 4s 0.04279 0.00511 -0.000 -0.000 0.005
7 3 4py 1.70338 0.00415 0.000 -0.004 -0.001
7 4 4pz 1.70703 0.01929 0.003 0.005 -0.019
7 5 4px 1.50291 0.05264 -0.002 -0.000 -0.053
7 6 4py 0.03331 0.00616 0.000 0.001 -0.006
7 7 4pz 0.01191 0.00773 -0.001 -0.001 -0.008
7 8 4px 0.10525 0.00170 0.001 0.000 0.002
7 9 4Pdxy 0.01225 0.00247 -0.000 -0.000 0.002
7 10 4Pdyz 0.00885 0.00137 0.000 0.000 0.001
7 11 4Pdz2 0.01174 0.00245 0.000 0.000 0.002
7 12 4Pdxz 0.00940 0.00193 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01155 0.00256 -0.000 -0.000 0.003
7 Total 7.03384 0.07969 0.000 0.000 -0.080
8 1 4s 1.87331 0.01146 -0.000 0.000 -0.011
8 2 4s 0.04274 0.00506 0.000 -0.000 0.005
8 3 4py 1.39762 0.07811 0.000 0.000 -0.078
8 4 4pz 1.70340 0.02024 -0.005 -0.000 -0.020
8 5 4px 1.80518 0.02644 0.005 0.000 0.026
8 6 4py 0.14414 0.00497 -0.000 0.000 0.005
8 7 4pz 0.01328 0.00787 0.001 -0.000 -0.008
8 8 4px -0.00275 0.01035 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01138 0.00263 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00225 -0.000 -0.000 0.002
8 11 4Pdz2 0.01192 0.00250 -0.000 -0.000 0.002
8 12 4Pdxz 0.00873 0.00111 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01264 0.00251 0.000 -0.000 0.003
8 Total 7.03134 0.08011 -0.001 0.000 -0.080
----------------------------------------------------------------
Total 54.00000 6.00356 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 25
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.438907 0.000000 0.000000
-3.219454 5.576257 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.438907 6.438907 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1077.1303
<dSpData1D:S at geom step 25
<sparsity:sparsity for geom step 25
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 26
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 25
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00007 -0.00011 6.00300 } 6.00300
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1456.251 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.174207 -3933.190405 -3933.190405 0.001093 -4.733604 0.001438
spin moment: {S} , |S| = { -0.00007 -0.00012 6.00354 } 6.00354
scf: 2 -3933.190352 -3933.190402 -3933.190402 0.000148 -4.734133 0.008462
spin moment: {S} , |S| = { -0.00007 -0.00013 6.00354 } 6.00354
scf: 3 -3933.190445 -3933.190406 -3933.190406 0.000116 -4.733565 0.000544
spin moment: {S} , |S| = { -0.00007 -0.00012 6.00354 } 6.00354
scf: 4 -3933.190409 -3933.190406 -3933.190406 0.000043 -4.733476 0.000414
spin moment: {S} , |S| = { -0.00007 -0.00012 6.00354 } 6.00354
scf: 5 -3933.190409 -3933.190406 -3933.190406 0.000030 -4.733334 0.000168
spin moment: {S} , |S| = { -0.00007 -0.00013 6.00353 } 6.00353
scf: 6 -3933.190406 -3933.190406 -3933.190406 0.000007 -4.733322 0.000094
spin moment: {S} , |S| = { -0.00008 -0.00013 6.00353 } 6.00353
scf: 7 -3933.190406 -3933.190406 -3933.190406 0.000003 -4.733317 0.000052
spin moment: {S} , |S| = { -0.00008 -0.00014 6.00353 } 6.00353
scf: 8 -3933.190406 -3933.190406 -3933.190406 0.000002 -4.733314 0.000008
spin moment: {S} , |S| = { -0.00008 -0.00014 6.00353 } 6.00353
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000022132
max |H_out - H_in| (eV) : 0.0000084011
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1904
spin moment: {S} , |S| = { -0.00008 -0.00014 6.00353 } 6.00353
siesta: Atomic forces (eV/Ang):
1 -0.038342 0.022137 -0.000000
2 0.038116 -0.022006 -0.000000
3 0.005381 0.087900 -0.032769
4 -0.066372 -0.114827 0.009359
5 0.073301 0.048757 -0.032865
6 -0.005574 -0.087859 0.032865
7 0.066257 0.114893 -0.009359
8 -0.073433 -0.048610 0.032769
----------------------------------------
Tot -0.000666 0.000385 -0.000000
----------------------------------------
Max 0.114893
Res 0.055742 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.114893 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.08 0.33 -0.29 0.09 0.05 0.22
(Free)E + p*V (eV/cell) -3933.2184
Target enthalpy (eV/cell) -3933.1904
siesta: Stress tensor (static) (eV/Ang**3):
0.000049 0.000138 0.000033
0.000138 0.000209 0.000058
0.000033 0.000058 -0.000180
siesta: Pressure (static): -0.04160458 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000049 0.000138 0.000033
0.000138 0.000209 0.000058
0.000033 0.000058 -0.000180
siesta: Pressure (total): -0.04160458 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26348 0.03132 -0.000 -0.000 0.031
1 2 4s 0.84932 0.04383 0.000 0.000 0.044
1 3 4py 0.21276 0.03242 -0.000 -0.000 0.032
1 4 4pz 0.21629 0.02625 -0.000 -0.000 0.026
1 5 4px 0.21294 0.03232 0.000 0.000 0.032
1 6 3dxy 1.12188 0.68112 0.008 -0.000 0.681
1 7 3dyz 1.01910 0.41385 -0.009 -0.000 0.414
1 8 3dz2 1.18997 0.93480 0.000 0.000 0.935
1 9 3dxz 1.01878 0.41442 0.009 0.000 0.414
1 10 3dx2-y2 1.12059 0.67996 -0.008 -0.000 0.680
1 11 3dxy -0.16111 0.01869 -0.004 0.000 -0.018
1 12 3dyz -0.18155 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.10996 0.02038 -0.000 -0.000 -0.020
1 14 3dxz -0.18038 0.00578 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.16072 0.01877 0.004 0.000 -0.018
1 Total 5.90445 3.24043 -0.000 -0.000 3.240
2 1 4s -0.26349 0.03132 -0.000 -0.000 0.031
2 2 4s 0.84934 0.04383 0.000 0.000 0.044
2 3 4py 0.21276 0.03242 -0.000 -0.000 0.032
2 4 4pz 0.21629 0.02625 -0.000 -0.000 0.026
2 5 4px 0.21294 0.03232 0.000 0.000 0.032
2 6 3dxy 1.12189 0.68112 0.008 -0.000 0.681
2 7 3dyz 1.01911 0.41385 -0.009 -0.000 0.414
2 8 3dz2 1.18997 0.93480 0.000 0.000 0.935
2 9 3dxz 1.01878 0.41442 0.009 0.000 0.414
2 10 3dx2-y2 1.12059 0.67996 -0.008 -0.000 0.680
2 11 3dxy -0.16111 0.01869 -0.004 0.000 -0.018
2 12 3dyz -0.18156 0.00536 0.004 -0.000 0.003
2 13 3dz2 -0.10996 0.02038 -0.000 -0.000 -0.020
2 14 3dxz -0.18038 0.00578 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.16072 0.01877 0.004 0.000 -0.018
2 Total 5.90445 3.24042 -0.000 -0.000 3.240
----------------------------------------------------------------
Total 11.80890 6.48086 -0.000 -0.000 6.481
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87314 0.01145 0.000 -0.000 -0.011
3 2 4s 0.04278 0.00505 -0.000 0.000 0.005
3 3 4py 1.70436 0.00403 0.000 0.004 0.000
3 4 4pz 1.70312 0.02013 0.003 -0.005 -0.019
3 5 4px 1.49792 0.05176 -0.002 0.000 -0.052
3 6 4py 0.03315 0.00647 0.000 -0.001 -0.006
3 7 4pz 0.01342 0.00791 -0.001 0.001 -0.008
3 8 4px 0.10855 0.00109 0.001 -0.000 0.001
3 9 4Pdxy 0.01239 0.00256 -0.000 0.000 0.003
3 10 4Pdyz 0.00904 0.00140 0.000 -0.000 0.001
3 11 4Pdz2 0.01196 0.00250 0.000 -0.000 0.003
3 12 4Pdxz 0.00947 0.00197 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01168 0.00260 -0.000 0.000 0.003
3 Total 7.03098 0.07970 0.000 -0.000 -0.080
4 1 4s 1.87331 0.01148 0.000 0.000 -0.011
4 2 4s 0.04283 0.00511 -0.000 -0.000 0.005
4 3 4py 1.70325 0.00411 0.000 -0.004 -0.001
4 4 4pz 1.70690 0.01914 0.003 0.005 -0.018
4 5 4px 1.50269 0.05246 -0.002 -0.000 -0.052
4 6 4py 0.03338 0.00620 0.000 0.001 -0.006
4 7 4pz 0.01199 0.00776 -0.001 -0.001 -0.008
4 8 4px 0.10537 0.00165 0.001 0.000 0.002
4 9 4Pdxy 0.01227 0.00248 -0.000 -0.000 0.002
4 10 4Pdyz 0.00886 0.00138 0.000 0.000 0.001
4 11 4Pdz2 0.01176 0.00245 0.000 0.000 0.002
4 12 4Pdxz 0.00941 0.00193 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01157 0.00257 -0.000 -0.000 0.003
4 Total 7.03360 0.07927 0.000 0.000 -0.079
5 1 4s 1.87314 0.01145 -0.000 0.000 -0.011
5 2 4s 0.04278 0.00505 0.000 -0.000 0.005
5 3 4py 1.39708 0.07791 0.000 0.000 -0.078
5 4 4pz 1.70310 0.02014 -0.005 0.000 -0.019
5 5 4px 1.80518 0.02668 0.005 0.000 0.026
5 6 4py 0.14444 0.00489 -0.000 -0.000 0.005
5 7 4pz 0.01343 0.00791 0.001 -0.000 -0.008
5 8 4px -0.00272 0.01041 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01140 0.00264 -0.000 0.000 0.003
5 10 4Pdyz 0.00976 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01196 0.00250 -0.000 -0.000 0.003
5 12 4Pdxz 0.00875 0.00112 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00252 0.000 -0.000 0.003
5 Total 7.03097 0.07970 -0.001 0.000 -0.080
6 1 4s 1.87314 0.01145 0.000 -0.000 -0.011
6 2 4s 0.04278 0.00505 -0.000 0.000 0.005
6 3 4py 1.70436 0.00403 0.000 0.004 0.000
6 4 4pz 1.70310 0.02014 0.003 -0.005 -0.019
6 5 4px 1.49790 0.05176 -0.002 0.000 -0.052
6 6 4py 0.03315 0.00647 0.000 -0.001 -0.006
6 7 4pz 0.01343 0.00791 -0.001 0.001 -0.008
6 8 4px 0.10856 0.00109 0.001 -0.000 0.001
6 9 4Pdxy 0.01239 0.00256 -0.000 0.000 0.003
6 10 4Pdyz 0.00904 0.00140 0.000 -0.000 0.001
6 11 4Pdz2 0.01196 0.00250 0.000 -0.000 0.003
6 12 4Pdxz 0.00947 0.00197 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01168 0.00260 -0.000 0.000 0.003
6 Total 7.03097 0.07970 0.000 -0.000 -0.080
7 1 4s 1.87331 0.01148 0.000 0.000 -0.011
7 2 4s 0.04283 0.00511 -0.000 -0.000 0.005
7 3 4py 1.70325 0.00411 0.000 -0.004 -0.001
7 4 4pz 1.70690 0.01914 0.003 0.005 -0.018
7 5 4px 1.50268 0.05246 -0.002 -0.000 -0.052
7 6 4py 0.03338 0.00620 0.000 0.001 -0.006
7 7 4pz 0.01199 0.00776 -0.001 -0.001 -0.008
7 8 4px 0.10537 0.00165 0.001 0.000 0.002
7 9 4Pdxy 0.01227 0.00248 -0.000 -0.000 0.002
7 10 4Pdyz 0.00886 0.00138 0.000 0.000 0.001
7 11 4Pdz2 0.01176 0.00245 0.000 0.000 0.002
7 12 4Pdxz 0.00941 0.00193 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01157 0.00257 -0.000 -0.000 0.003
7 Total 7.03360 0.07927 0.000 0.000 -0.079
8 1 4s 1.87314 0.01145 -0.000 0.000 -0.011
8 2 4s 0.04278 0.00505 0.000 -0.000 0.005
8 3 4py 1.39711 0.07791 0.000 0.000 -0.078
8 4 4pz 1.70312 0.02013 -0.005 0.000 -0.019
8 5 4px 1.80518 0.02667 0.005 0.000 0.026
8 6 4py 0.14443 0.00490 -0.000 0.000 0.005
8 7 4pz 0.01342 0.00791 0.001 -0.000 -0.008
8 8 4px -0.00273 0.01040 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01140 0.00264 -0.000 0.000 0.003
8 10 4Pdyz 0.00976 0.00225 -0.000 -0.000 0.002
8 11 4Pdz2 0.01196 0.00250 -0.000 -0.000 0.003
8 12 4Pdxz 0.00875 0.00112 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00252 0.000 -0.000 0.003
8 Total 7.03098 0.07970 -0.001 0.000 -0.080
----------------------------------------------------------------
Total 54.00000 6.00353 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 26
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.437613 0.000000 0.000000
-3.218807 5.575137 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.437613 6.437613 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1076.6974
<dSpData1D:S at geom step 26
<sparsity:sparsity for geom step 26
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 27
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 26
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00008 -0.00014 6.00297 } 6.00297
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1456.837 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.174448 -3933.190691 -3933.190691 0.001094 -4.728605 0.001387
spin moment: {S} , |S| = { -0.00009 -0.00015 6.00351 } 6.00351
scf: 2 -3933.190641 -3933.190688 -3933.190688 0.000144 -4.729129 0.008145
spin moment: {S} , |S| = { -0.00009 -0.00016 6.00350 } 6.00350
scf: 3 -3933.190729 -3933.190692 -3933.190692 0.000113 -4.728566 0.000541
spin moment: {S} , |S| = { -0.00009 -0.00015 6.00351 } 6.00351
scf: 4 -3933.190694 -3933.190692 -3933.190692 0.000043 -4.728477 0.000412
spin moment: {S} , |S| = { -0.00009 -0.00015 6.00350 } 6.00350
scf: 5 -3933.190695 -3933.190692 -3933.190692 0.000030 -4.728335 0.000168
spin moment: {S} , |S| = { -0.00009 -0.00016 6.00350 } 6.00350
scf: 6 -3933.190692 -3933.190692 -3933.190692 0.000007 -4.728322 0.000094
spin moment: {S} , |S| = { -0.00010 -0.00017 6.00350 } 6.00350
scf: 7 -3933.190692 -3933.190692 -3933.190692 0.000003 -4.728318 0.000054
spin moment: {S} , |S| = { -0.00010 -0.00017 6.00350 } 6.00350
scf: 8 -3933.190692 -3933.190692 -3933.190692 0.000002 -4.728315 0.000008
spin moment: {S} , |S| = { -0.00010 -0.00017 6.00350 } 6.00350
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000023485
max |H_out - H_in| (eV) : 0.0000082982
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1907
spin moment: {S} , |S| = { -0.00010 -0.00017 6.00350 } 6.00350
siesta: Atomic forces (eV/Ang):
1 -0.040172 0.023194 -0.000000
2 0.039948 -0.023064 -0.000000
3 0.010629 0.083221 -0.039910
4 -0.064311 -0.111259 0.004126
5 0.066623 0.050968 -0.040006
6 -0.010828 -0.083181 0.040006
7 0.064198 0.111325 -0.004126
8 -0.066757 -0.050816 0.039910
----------------------------------------
Tot -0.000671 0.000387 -0.000001
----------------------------------------
Max 0.111325
Res 0.054726 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.111325 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.02 0.25 -0.37 0.10 0.06 0.23
(Free)E + p*V (eV/cell) -3933.1597
Target enthalpy (eV/cell) -3933.1907
siesta: Stress tensor (static) (eV/Ang**3):
-0.000009 0.000143 0.000035
0.000143 0.000155 0.000061
0.000035 0.000061 -0.000232
siesta: Pressure (static): 0.04615313 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000009 0.000143 0.000035
0.000143 0.000155 0.000061
0.000035 0.000061 -0.000232
siesta: Pressure (total): 0.04615313 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26321 0.03126 -0.000 -0.000 0.031
1 2 4s 0.84966 0.04377 0.000 0.000 0.044
1 3 4py 0.21269 0.03242 -0.000 -0.000 0.032
1 4 4pz 0.21629 0.02622 -0.000 -0.000 0.026
1 5 4px 0.21287 0.03231 0.000 0.000 0.032
1 6 3dxy 1.12237 0.68123 0.008 -0.000 0.681
1 7 3dyz 1.01925 0.41361 -0.009 -0.000 0.414
1 8 3dz2 1.19073 0.93509 0.000 0.000 0.935
1 9 3dxz 1.01891 0.41420 0.009 0.000 0.414
1 10 3dx2-y2 1.12102 0.68003 -0.008 -0.000 0.680
1 11 3dxy -0.16147 0.01895 -0.004 0.000 -0.019
1 12 3dyz -0.18164 0.00532 0.004 -0.000 0.003
1 13 3dz2 -0.11060 0.02083 -0.000 -0.000 -0.021
1 14 3dxz -0.18041 0.00575 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.16105 0.01903 0.004 0.000 -0.019
1 Total 5.90540 3.23918 -0.000 -0.000 3.239
2 1 4s -0.26322 0.03126 -0.000 -0.000 0.031
2 2 4s 0.84967 0.04377 0.000 0.000 0.044
2 3 4py 0.21269 0.03242 -0.000 -0.000 0.032
2 4 4pz 0.21629 0.02622 -0.000 -0.000 0.026
2 5 4px 0.21287 0.03231 0.000 0.000 0.032
2 6 3dxy 1.12237 0.68123 0.008 -0.000 0.681
2 7 3dyz 1.01925 0.41360 -0.009 -0.000 0.414
2 8 3dz2 1.19073 0.93509 0.000 0.000 0.935
2 9 3dxz 1.01891 0.41420 0.009 0.000 0.414
2 10 3dx2-y2 1.12102 0.68003 -0.008 -0.000 0.680
2 11 3dxy -0.16147 0.01895 -0.004 0.000 -0.019
2 12 3dyz -0.18164 0.00532 0.004 -0.000 0.003
2 13 3dz2 -0.11061 0.02083 -0.000 -0.000 -0.021
2 14 3dxz -0.18041 0.00575 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.16105 0.01903 0.004 0.000 -0.019
2 Total 5.90541 3.23917 -0.000 -0.000 3.239
----------------------------------------------------------------
Total 11.81081 6.47835 -0.000 -0.000 6.478
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87298 0.01145 0.000 -0.000 -0.011
3 2 4s 0.04282 0.00505 -0.000 0.000 0.005
3 3 4py 1.70428 0.00403 0.000 0.004 0.000
3 4 4pz 1.70284 0.02003 0.003 -0.005 -0.019
3 5 4px 1.49749 0.05155 -0.002 0.000 -0.051
3 6 4py 0.03320 0.00653 0.000 -0.001 -0.006
3 7 4pz 0.01356 0.00794 -0.001 0.001 -0.008
3 8 4px 0.10881 0.00102 0.001 -0.000 0.001
3 9 4Pdxy 0.01242 0.00256 -0.000 0.000 0.003
3 10 4Pdyz 0.00906 0.00140 0.000 -0.000 0.001
3 11 4Pdz2 0.01199 0.00251 0.000 -0.000 0.003
3 12 4Pdxz 0.00948 0.00198 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01170 0.00261 -0.000 0.000 0.003
3 Total 7.03063 0.07930 0.000 -0.000 -0.079
4 1 4s 1.87315 0.01147 0.000 0.000 -0.011
4 2 4s 0.04288 0.00510 -0.000 -0.000 0.005
4 3 4py 1.70312 0.00407 0.000 -0.004 -0.000
4 4 4pz 1.70678 0.01900 0.003 0.005 -0.018
4 5 4px 1.50246 0.05227 -0.002 -0.000 -0.052
4 6 4py 0.03344 0.00624 0.000 0.001 -0.006
4 7 4pz 0.01207 0.00779 -0.001 -0.001 -0.008
4 8 4px 0.10549 0.00161 0.001 0.000 0.002
4 9 4Pdxy 0.01229 0.00248 -0.000 -0.000 0.002
4 10 4Pdyz 0.00887 0.00138 0.000 0.000 0.001
4 11 4Pdz2 0.01179 0.00246 0.000 0.000 0.002
4 12 4Pdxz 0.00942 0.00194 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01158 0.00258 -0.000 -0.000 0.003
4 Total 7.03335 0.07884 0.000 0.000 -0.079
5 1 4s 1.87298 0.01145 -0.000 0.000 -0.011
5 2 4s 0.04283 0.00505 0.000 -0.000 0.005
5 3 4py 1.39658 0.07771 0.000 0.000 -0.078
5 4 4pz 1.70282 0.02003 -0.005 0.000 -0.019
5 5 4px 1.80518 0.02692 0.004 0.000 0.027
5 6 4py 0.14473 0.00482 -0.000 -0.000 0.005
5 7 4pz 0.01357 0.00794 0.001 -0.000 -0.008
5 8 4px -0.00270 0.01046 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01142 0.00265 -0.000 0.000 0.003
5 10 4Pdyz 0.00977 0.00226 -0.000 -0.000 0.002
5 11 4Pdz2 0.01199 0.00251 -0.000 -0.000 0.003
5 12 4Pdxz 0.00876 0.00112 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01270 0.00252 0.000 -0.000 0.003
5 Total 7.03062 0.07929 -0.001 0.000 -0.079
6 1 4s 1.87298 0.01145 0.000 -0.000 -0.011
6 2 4s 0.04283 0.00505 -0.000 0.000 0.005
6 3 4py 1.70428 0.00403 0.000 0.004 0.000
6 4 4pz 1.70282 0.02003 0.003 -0.005 -0.019
6 5 4px 1.49747 0.05154 -0.002 0.000 -0.051
6 6 4py 0.03320 0.00653 0.000 -0.001 -0.006
6 7 4pz 0.01357 0.00794 -0.001 0.001 -0.008
6 8 4px 0.10882 0.00102 0.001 -0.000 0.001
6 9 4Pdxy 0.01242 0.00256 -0.000 0.000 0.003
6 10 4Pdyz 0.00906 0.00140 0.000 -0.000 0.001
6 11 4Pdz2 0.01199 0.00251 0.000 -0.000 0.003
6 12 4Pdxz 0.00948 0.00198 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01170 0.00261 -0.000 0.000 0.003
6 Total 7.03062 0.07929 0.000 -0.000 -0.079
7 1 4s 1.87315 0.01147 0.000 0.000 -0.011
7 2 4s 0.04288 0.00510 -0.000 -0.000 0.005
7 3 4py 1.70313 0.00407 0.000 -0.004 -0.000
7 4 4pz 1.70678 0.01900 0.003 0.005 -0.018
7 5 4px 1.50245 0.05227 -0.002 -0.000 -0.052
7 6 4py 0.03344 0.00624 0.000 0.001 -0.006
7 7 4pz 0.01207 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10549 0.00161 0.001 0.000 0.002
7 9 4Pdxy 0.01229 0.00248 -0.000 -0.000 0.002
7 10 4Pdyz 0.00887 0.00138 0.000 0.000 0.001
7 11 4Pdz2 0.01179 0.00246 0.000 0.000 0.002
7 12 4Pdxz 0.00942 0.00194 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01158 0.00258 -0.000 -0.000 0.003
7 Total 7.03335 0.07884 0.000 0.000 -0.079
8 1 4s 1.87298 0.01145 -0.000 0.000 -0.011
8 2 4s 0.04282 0.00505 0.000 -0.000 0.005
8 3 4py 1.39660 0.07772 0.000 0.000 -0.078
8 4 4pz 1.70284 0.02003 -0.005 0.000 -0.019
8 5 4px 1.80517 0.02691 0.004 0.000 0.027
8 6 4py 0.14471 0.00482 -0.000 -0.000 0.005
8 7 4pz 0.01356 0.00794 0.001 -0.000 -0.008
8 8 4px -0.00270 0.01046 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01142 0.00265 -0.000 0.000 0.003
8 10 4Pdyz 0.00977 0.00226 -0.000 -0.000 0.002
8 11 4Pdz2 0.01199 0.00251 -0.000 -0.000 0.003
8 12 4Pdxz 0.00876 0.00112 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00252 0.000 -0.000 0.003
8 Total 7.03063 0.07930 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00350 -0.000 -0.000 6.004
====================================
Begin CG opt. move = 27
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.436319 0.000000 0.000000
-3.218160 5.574016 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.436319 6.436319 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1076.2646
<dSpData1D:S at geom step 27
<sparsity:sparsity for geom step 27
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 28
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 27
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00010 -0.00018 6.00293 } 6.00293
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1457.423 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.174618 -3933.190906 -3933.190906 0.001095 -4.724162 0.001336
spin moment: {S} , |S| = { -0.00010 -0.00018 6.00348 } 6.00348
scf: 2 -3933.190859 -3933.190903 -3933.190903 0.000141 -4.724679 0.007823
spin moment: {S} , |S| = { -0.00011 -0.00019 6.00347 } 6.00347
scf: 3 -3933.190941 -3933.190906 -3933.190906 0.000110 -4.724121 0.000538
spin moment: {S} , |S| = { -0.00011 -0.00019 6.00347 } 6.00347
scf: 4 -3933.190909 -3933.190906 -3933.190906 0.000043 -4.724032 0.000411
spin moment: {S} , |S| = { -0.00011 -0.00019 6.00347 } 6.00347
scf: 5 -3933.190910 -3933.190906 -3933.190906 0.000030 -4.723891 0.000168
spin moment: {S} , |S| = { -0.00011 -0.00020 6.00347 } 6.00347
scf: 6 -3933.190907 -3933.190906 -3933.190906 0.000007 -4.723878 0.000093
spin moment: {S} , |S| = { -0.00012 -0.00020 6.00347 } 6.00347
scf: 7 -3933.190907 -3933.190906 -3933.190906 0.000003 -4.723874 0.000051
spin moment: {S} , |S| = { -0.00012 -0.00021 6.00347 } 6.00347
scf: 8 -3933.190906 -3933.190906 -3933.190906 0.000002 -4.723871 0.000008
spin moment: {S} , |S| = { -0.00012 -0.00021 6.00347 } 6.00347
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000021727
max |H_out - H_in| (eV) : 0.0000082474
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1909
spin moment: {S} , |S| = { -0.00012 -0.00021 6.00347 } 6.00347
siesta: Atomic forces (eV/Ang):
1 -0.042026 0.024264 0.000000
2 0.041801 -0.024134 -0.000000
3 0.015899 0.078539 -0.047073
4 -0.062249 -0.107682 -0.001120
5 0.059927 0.053198 -0.047176
6 -0.016107 -0.078497 0.047176
7 0.062131 0.107750 0.001120
8 -0.060067 -0.053038 0.047073
----------------------------------------
Tot -0.000691 0.000399 -0.000000
----------------------------------------
Max 0.107750
Res 0.054081 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.107750 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.11 0.16 -0.46 0.10 0.06 0.24
(Free)E + p*V (eV/cell) -3933.1008
Target enthalpy (eV/cell) -3933.1909
siesta: Stress tensor (static) (eV/Ang**3):
-0.000068 0.000147 0.000037
0.000147 0.000102 0.000064
0.000037 0.000064 -0.000285
siesta: Pressure (static): 0.13419852 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000068 0.000147 0.000037
0.000147 0.000102 0.000064
0.000037 0.000064 -0.000285
siesta: Pressure (total): 0.13419852 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26294 0.03119 -0.000 -0.000 0.031
1 2 4s 0.84999 0.04372 0.000 0.000 0.044
1 3 4py 0.21261 0.03241 -0.000 -0.000 0.032
1 4 4pz 0.21629 0.02620 -0.000 -0.000 0.026
1 5 4px 0.21281 0.03230 0.000 0.000 0.032
1 6 3dxy 1.12285 0.68135 0.008 -0.000 0.681
1 7 3dyz 1.01939 0.41336 -0.009 -0.000 0.413
1 8 3dz2 1.19149 0.93538 0.000 0.000 0.935
1 9 3dxz 1.01903 0.41398 0.009 0.000 0.414
1 10 3dx2-y2 1.12144 0.68009 -0.008 -0.000 0.680
1 11 3dxy -0.16182 0.01921 -0.004 0.000 -0.019
1 12 3dyz -0.18172 0.00528 0.004 -0.000 0.003
1 13 3dz2 -0.11125 0.02129 -0.000 -0.000 -0.021
1 14 3dxz -0.18043 0.00572 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.16138 0.01929 0.004 0.000 -0.019
1 Total 5.90636 3.23793 -0.000 -0.000 3.238
2 1 4s -0.26295 0.03119 -0.000 -0.000 0.031
2 2 4s 0.85000 0.04372 0.000 0.000 0.044
2 3 4py 0.21261 0.03241 -0.000 -0.000 0.032
2 4 4pz 0.21629 0.02620 -0.000 -0.000 0.026
2 5 4px 0.21281 0.03230 0.000 0.000 0.032
2 6 3dxy 1.12286 0.68135 0.008 -0.000 0.681
2 7 3dyz 1.01940 0.41336 -0.009 -0.000 0.413
2 8 3dz2 1.19150 0.93538 0.000 0.000 0.935
2 9 3dxz 1.01903 0.41398 0.009 0.000 0.414
2 10 3dx2-y2 1.12144 0.68009 -0.008 -0.000 0.680
2 11 3dxy -0.16182 0.01921 -0.004 0.000 -0.019
2 12 3dyz -0.18172 0.00528 0.004 -0.000 0.003
2 13 3dz2 -0.11125 0.02129 -0.000 -0.000 -0.021
2 14 3dxz -0.18043 0.00572 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.16138 0.01929 0.004 0.000 -0.019
2 Total 5.90637 3.23792 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81273 6.47585 -0.000 -0.000 6.476
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87281 0.01144 0.000 -0.000 -0.011
3 2 4s 0.04287 0.00504 -0.000 0.000 0.005
3 3 4py 1.70420 0.00404 0.000 0.004 0.001
3 4 4pz 1.70256 0.01992 0.003 -0.004 -0.019
3 5 4px 1.49706 0.05134 -0.002 0.000 -0.051
3 6 4py 0.03325 0.00658 0.000 -0.001 -0.007
3 7 4pz 0.01370 0.00798 -0.001 0.001 -0.008
3 8 4px 0.10906 0.00096 0.001 -0.000 0.001
3 9 4Pdxy 0.01245 0.00257 -0.000 0.000 0.003
3 10 4Pdyz 0.00907 0.00141 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00252 0.000 -0.000 0.003
3 12 4Pdxz 0.00949 0.00198 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01172 0.00262 -0.000 0.000 0.003
3 Total 7.03027 0.07889 0.000 -0.000 -0.079
4 1 4s 1.87299 0.01147 0.000 0.000 -0.011
4 2 4s 0.04292 0.00510 -0.000 -0.000 0.005
4 3 4py 1.70299 0.00404 0.000 -0.004 -0.000
4 4 4pz 1.70666 0.01885 0.003 0.005 -0.018
4 5 4px 1.50223 0.05209 -0.002 -0.000 -0.052
4 6 4py 0.03351 0.00628 0.000 0.001 -0.006
4 7 4pz 0.01215 0.00782 -0.001 -0.001 -0.008
4 8 4px 0.10561 0.00156 0.001 0.000 0.001
4 9 4Pdxy 0.01232 0.00248 -0.000 -0.000 0.002
4 10 4Pdyz 0.00888 0.00138 0.000 0.000 0.001
4 11 4Pdz2 0.01181 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00943 0.00194 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00258 -0.000 -0.000 0.003
4 Total 7.03310 0.07842 0.000 0.000 -0.078
5 1 4s 1.87281 0.01144 -0.000 0.000 -0.011
5 2 4s 0.04287 0.00504 0.000 -0.000 0.005
5 3 4py 1.39607 0.07752 0.000 0.000 -0.078
5 4 4pz 1.70254 0.01993 -0.005 0.000 -0.019
5 5 4px 1.80517 0.02715 0.004 0.000 0.027
5 6 4py 0.14501 0.00475 -0.000 -0.000 0.005
5 7 4pz 0.01371 0.00798 0.001 -0.000 -0.008
5 8 4px -0.00267 0.01052 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01144 0.00266 -0.000 0.000 0.003
5 10 4Pdyz 0.00978 0.00227 -0.000 -0.000 0.002
5 11 4Pdz2 0.01203 0.00252 -0.000 -0.000 0.003
5 12 4Pdxz 0.00878 0.00112 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01273 0.00253 0.000 -0.000 0.003
5 Total 7.03026 0.07888 -0.001 0.000 -0.079
6 1 4s 1.87281 0.01144 0.000 -0.000 -0.011
6 2 4s 0.04287 0.00504 -0.000 0.000 0.005
6 3 4py 1.70421 0.00404 0.000 0.004 0.001
6 4 4pz 1.70254 0.01993 0.003 -0.004 -0.019
6 5 4px 1.49703 0.05133 -0.002 0.000 -0.051
6 6 4py 0.03325 0.00658 0.000 -0.001 -0.007
6 7 4pz 0.01371 0.00798 -0.001 0.001 -0.008
6 8 4px 0.10908 0.00096 0.001 -0.000 0.001
6 9 4Pdxy 0.01245 0.00257 -0.000 0.000 0.003
6 10 4Pdyz 0.00907 0.00141 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00252 0.000 -0.000 0.003
6 12 4Pdxz 0.00949 0.00198 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01172 0.00262 -0.000 0.000 0.003
6 Total 7.03026 0.07888 0.000 -0.000 -0.079
7 1 4s 1.87299 0.01147 0.000 0.000 -0.011
7 2 4s 0.04292 0.00510 -0.000 -0.000 0.005
7 3 4py 1.70300 0.00404 0.000 -0.004 -0.000
7 4 4pz 1.70666 0.01885 0.003 0.005 -0.018
7 5 4px 1.50222 0.05209 -0.002 -0.000 -0.052
7 6 4py 0.03350 0.00628 0.000 0.001 -0.006
7 7 4pz 0.01215 0.00782 -0.001 -0.001 -0.008
7 8 4px 0.10562 0.00156 0.001 0.000 0.001
7 9 4Pdxy 0.01232 0.00248 -0.000 -0.000 0.002
7 10 4Pdyz 0.00888 0.00138 0.000 0.000 0.001
7 11 4Pdz2 0.01181 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00943 0.00194 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01160 0.00258 -0.000 -0.000 0.003
7 Total 7.03310 0.07842 0.000 0.000 -0.078
8 1 4s 1.87281 0.01144 -0.000 0.000 -0.011
8 2 4s 0.04287 0.00504 0.000 -0.000 0.005
8 3 4py 1.39609 0.07752 0.000 0.000 -0.078
8 4 4pz 1.70256 0.01992 -0.005 0.000 -0.019
8 5 4px 1.80516 0.02714 0.004 0.000 0.027
8 6 4py 0.14499 0.00475 -0.000 -0.000 0.005
8 7 4pz 0.01370 0.00798 0.001 -0.000 -0.008
8 8 4px -0.00268 0.01051 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01144 0.00266 -0.000 0.000 0.003
8 10 4Pdyz 0.00978 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00252 -0.000 -0.000 0.003
8 12 4Pdxz 0.00878 0.00112 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01273 0.00253 0.000 -0.000 0.003
8 Total 7.03027 0.07889 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00347 -0.000 -0.000 6.003
====================================
Begin CG opt. move = 28
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.435025 0.000000 0.000000
-3.217513 5.572895 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.435025 6.435025 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.8319
<dSpData1D:S at geom step 28
<sparsity:sparsity for geom step 28
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 29
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 28
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00012 -0.00021 6.00290 } 6.00290
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.009 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.174717 -3933.191049 -3933.191049 0.001096 -4.719258 0.001285
spin moment: {S} , |S| = { -0.00013 -0.00022 6.00344 } 6.00344
scf: 2 -3933.191005 -3933.191046 -3933.191046 0.000141 -4.719771 0.007507
spin moment: {S} , |S| = { -0.00013 -0.00023 6.00344 } 6.00344
scf: 3 -3933.191082 -3933.191049 -3933.191049 0.000107 -4.719216 0.000535
spin moment: {S} , |S| = { -0.00013 -0.00022 6.00344 } 6.00344
scf: 4 -3933.191052 -3933.191049 -3933.191049 0.000043 -4.719128 0.000410
spin moment: {S} , |S| = { -0.00013 -0.00023 6.00344 } 6.00344
scf: 5 -3933.191053 -3933.191049 -3933.191049 0.000030 -4.718987 0.000168
spin moment: {S} , |S| = { -0.00014 -0.00024 6.00344 } 6.00344
scf: 6 -3933.191050 -3933.191049 -3933.191049 0.000007 -4.718975 0.000093
spin moment: {S} , |S| = { -0.00014 -0.00024 6.00344 } 6.00344
scf: 7 -3933.191050 -3933.191049 -3933.191049 0.000003 -4.718970 0.000053
spin moment: {S} , |S| = { -0.00014 -0.00025 6.00344 } 6.00344
scf: 8 -3933.191050 -3933.191049 -3933.191049 0.000002 -4.718967 0.000008
spin moment: {S} , |S| = { -0.00015 -0.00025 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000023151
max |H_out - H_in| (eV) : 0.0000081444
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1910
spin moment: {S} , |S| = { -0.00015 -0.00025 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 -0.043890 0.025340 -0.000000
2 0.043671 -0.025213 -0.000000
3 0.021193 0.073852 -0.054265
4 -0.060182 -0.104098 -0.006381
5 0.053211 0.055444 -0.054375
6 -0.021410 -0.073803 0.054375
7 0.060061 0.104168 0.006381
8 -0.053361 -0.055280 0.054265
----------------------------------------
Tot -0.000708 0.000409 -0.000000
----------------------------------------
Max 0.104168
Res 0.053824 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.104168 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.20 0.08 -0.54 0.11 0.06 0.24
(Free)E + p*V (eV/cell) -3933.0416
Target enthalpy (eV/cell) -3933.1910
siesta: Stress tensor (static) (eV/Ang**3):
-0.000127 0.000152 0.000039
0.000152 0.000048 0.000067
0.000039 0.000067 -0.000337
siesta: Pressure (static): 0.22260122 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000127 0.000152 0.000039
0.000152 0.000048 0.000067
0.000039 0.000067 -0.000337
siesta: Pressure (total): 0.22260122 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26267 0.03113 -0.000 -0.000 0.031
1 2 4s 0.85032 0.04366 0.000 0.000 0.044
1 3 4py 0.21253 0.03241 -0.000 -0.000 0.032
1 4 4pz 0.21629 0.02617 -0.000 -0.000 0.026
1 5 4px 0.21274 0.03229 0.000 0.000 0.032
1 6 3dxy 1.12333 0.68146 0.008 -0.000 0.681
1 7 3dyz 1.01954 0.41312 -0.009 -0.000 0.413
1 8 3dz2 1.19226 0.93567 0.000 0.000 0.936
1 9 3dxz 1.01915 0.41376 0.009 0.000 0.414
1 10 3dx2-y2 1.12186 0.68015 -0.008 -0.000 0.680
1 11 3dxy -0.16217 0.01947 -0.004 0.000 -0.019
1 12 3dyz -0.18180 0.00524 0.004 -0.000 0.003
1 13 3dz2 -0.11190 0.02174 -0.000 -0.000 -0.022
1 14 3dxz -0.18045 0.00569 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.16171 0.01955 0.004 0.000 -0.019
1 Total 5.90732 3.23668 -0.000 -0.000 3.237
2 1 4s -0.26268 0.03113 -0.000 -0.000 0.031
2 2 4s 0.85034 0.04366 0.000 0.000 0.044
2 3 4py 0.21253 0.03241 -0.000 -0.000 0.032
2 4 4pz 0.21629 0.02617 -0.000 -0.000 0.026
2 5 4px 0.21274 0.03229 0.000 0.000 0.032
2 6 3dxy 1.12334 0.68146 0.008 -0.000 0.681
2 7 3dyz 1.01954 0.41311 -0.009 -0.000 0.413
2 8 3dz2 1.19226 0.93567 0.000 0.000 0.936
2 9 3dxz 1.01915 0.41376 0.009 0.000 0.414
2 10 3dx2-y2 1.12186 0.68016 -0.008 -0.000 0.680
2 11 3dxy -0.16217 0.01947 -0.004 0.000 -0.019
2 12 3dyz -0.18180 0.00524 0.004 -0.000 0.003
2 13 3dz2 -0.11190 0.02174 -0.000 -0.000 -0.022
2 14 3dxz -0.18045 0.00569 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.16171 0.01955 0.004 0.000 -0.019
2 Total 5.90732 3.23667 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81464 6.47334 -0.000 -0.000 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87265 0.01143 0.000 -0.000 -0.011
3 2 4s 0.04291 0.00503 -0.000 0.000 0.005
3 3 4py 1.70412 0.00406 0.000 0.004 0.001
3 4 4pz 1.70228 0.01982 0.003 -0.004 -0.019
3 5 4px 1.49662 0.05112 -0.002 0.000 -0.051
3 6 4py 0.03330 0.00663 0.000 -0.001 -0.007
3 7 4pz 0.01384 0.00801 -0.001 0.001 -0.008
3 8 4px 0.10932 0.00090 0.001 -0.000 0.001
3 9 4Pdxy 0.01248 0.00258 -0.000 0.000 0.003
3 10 4Pdyz 0.00909 0.00141 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00252 0.000 -0.000 0.003
3 12 4Pdxz 0.00950 0.00199 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01174 0.00263 -0.000 0.000 0.003
3 Total 7.02992 0.07848 0.000 -0.000 -0.078
4 1 4s 1.87283 0.01146 0.000 0.000 -0.011
4 2 4s 0.04297 0.00510 -0.000 -0.000 0.005
4 3 4py 1.70286 0.00401 0.000 -0.004 -0.000
4 4 4pz 1.70654 0.01871 0.003 0.005 -0.018
4 5 4px 1.50200 0.05191 -0.002 -0.000 -0.052
4 6 4py 0.03357 0.00633 0.000 0.001 -0.006
4 7 4pz 0.01223 0.00785 -0.001 -0.001 -0.008
4 8 4px 0.10573 0.00152 0.001 0.000 0.001
4 9 4Pdxy 0.01234 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00139 0.000 0.000 0.001
4 11 4Pdz2 0.01184 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00944 0.00194 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00259 -0.000 -0.000 0.003
4 Total 7.03285 0.07800 0.000 0.000 -0.078
5 1 4s 1.87264 0.01143 -0.000 0.000 -0.011
5 2 4s 0.04291 0.00503 0.000 -0.000 0.005
5 3 4py 1.39556 0.07732 0.000 0.000 -0.077
5 4 4pz 1.70226 0.01982 -0.005 0.000 -0.019
5 5 4px 1.80516 0.02739 0.004 0.000 0.027
5 6 4py 0.14529 0.00468 -0.000 -0.000 0.005
5 7 4pz 0.01385 0.00801 0.001 -0.000 -0.008
5 8 4px -0.00265 0.01057 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01146 0.00267 -0.000 0.000 0.003
5 10 4Pdyz 0.00979 0.00227 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00253 -0.000 -0.000 0.003
5 12 4Pdxz 0.00880 0.00113 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01276 0.00254 0.000 -0.000 0.003
5 Total 7.02991 0.07847 -0.001 0.000 -0.078
6 1 4s 1.87264 0.01143 0.000 -0.000 -0.011
6 2 4s 0.04291 0.00503 -0.000 0.000 0.005
6 3 4py 1.70413 0.00406 0.000 0.004 0.001
6 4 4pz 1.70226 0.01982 0.003 -0.004 -0.019
6 5 4px 1.49660 0.05112 -0.002 0.000 -0.051
6 6 4py 0.03330 0.00664 0.000 -0.001 -0.007
6 7 4pz 0.01385 0.00801 -0.001 0.001 -0.008
6 8 4px 0.10934 0.00090 0.001 -0.000 0.001
6 9 4Pdxy 0.01248 0.00258 -0.000 0.000 0.003
6 10 4Pdyz 0.00909 0.00141 0.000 -0.000 0.001
6 11 4Pdz2 0.01206 0.00253 0.000 -0.000 0.003
6 12 4Pdxz 0.00950 0.00199 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01174 0.00263 -0.000 0.000 0.003
6 Total 7.02991 0.07847 0.000 -0.000 -0.078
7 1 4s 1.87283 0.01146 0.000 0.000 -0.011
7 2 4s 0.04297 0.00510 -0.000 -0.000 0.005
7 3 4py 1.70287 0.00401 0.000 -0.004 -0.000
7 4 4pz 1.70654 0.01871 0.003 0.005 -0.018
7 5 4px 1.50199 0.05191 -0.002 -0.000 -0.052
7 6 4py 0.03356 0.00633 0.000 0.001 -0.006
7 7 4pz 0.01223 0.00785 -0.001 -0.001 -0.008
7 8 4px 0.10574 0.00152 0.001 0.000 0.001
7 9 4Pdxy 0.01234 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00139 0.000 0.000 0.001
7 11 4Pdz2 0.01184 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00944 0.00194 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00259 -0.000 -0.000 0.003
7 Total 7.03285 0.07800 0.000 0.000 -0.078
8 1 4s 1.87265 0.01143 -0.000 0.000 -0.011
8 2 4s 0.04291 0.00503 0.000 -0.000 0.005
8 3 4py 1.39559 0.07733 0.000 0.000 -0.077
8 4 4pz 1.70228 0.01982 -0.005 0.000 -0.019
8 5 4px 1.80516 0.02738 0.004 0.000 0.027
8 6 4py 0.14528 0.00468 -0.000 -0.000 0.005
8 7 4pz 0.01384 0.00801 0.001 -0.000 -0.008
8 8 4px -0.00265 0.01057 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01146 0.00267 -0.000 0.000 0.003
8 10 4Pdyz 0.00979 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00252 -0.000 -0.000 0.003
8 12 4Pdxz 0.00880 0.00113 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01276 0.00254 0.000 -0.000 0.003
8 Total 7.02992 0.07848 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.000 -0.000 6.003
====================================
Begin CG opt. move = 29
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433731 0.000000 0.000000
-3.216866 5.571775 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433731 6.433731 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.3993
<dSpData1D:S at geom step 29
<sparsity:sparsity for geom step 29
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 30
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 29
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00015 -0.00026 6.00287 } 6.00287
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.595 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.174744 -3933.191120 -3933.191120 0.001098 -4.714911 0.001234
spin moment: {S} , |S| = { -0.00015 -0.00026 6.00341 } 6.00341
scf: 2 -3933.191079 -3933.191118 -3933.191118 0.000145 -4.714909 0.007187
spin moment: {S} , |S| = { -0.00016 -0.00027 6.00341 } 6.00341
scf: 3 -3933.191152 -3933.191121 -3933.191121 0.000104 -4.714867 0.000531
spin moment: {S} , |S| = { -0.00015 -0.00027 6.00341 } 6.00341
scf: 4 -3933.191123 -3933.191121 -3933.191121 0.000043 -4.714779 0.000409
spin moment: {S} , |S| = { -0.00016 -0.00027 6.00341 } 6.00341
scf: 5 -3933.191124 -3933.191121 -3933.191121 0.000030 -4.714639 0.000167
spin moment: {S} , |S| = { -0.00016 -0.00028 6.00341 } 6.00341
scf: 6 -3933.191121 -3933.191121 -3933.191121 0.000007 -4.714626 0.000091
spin moment: {S} , |S| = { -0.00017 -0.00029 6.00341 } 6.00341
scf: 7 -3933.191121 -3933.191121 -3933.191121 0.000003 -4.714621 0.000046
spin moment: {S} , |S| = { -0.00017 -0.00030 6.00341 } 6.00341
scf: 8 -3933.191121 -3933.191121 -3933.191121 0.000002 -4.714619 0.000008
spin moment: {S} , |S| = { -0.00017 -0.00030 6.00341 } 6.00341
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000019075
max |H_out - H_in| (eV) : 0.0000081442
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1911
spin moment: {S} , |S| = { -0.00017 -0.00030 6.00341 } 6.00341
siesta: Atomic forces (eV/Ang):
1 -0.045788 0.026436 -0.000000
2 0.045562 -0.026305 -0.000000
3 0.026507 0.069159 -0.061493
4 -0.058108 -0.100507 -0.011659
5 0.046479 0.057701 -0.061605
6 -0.026731 -0.069102 0.061605
7 0.057988 0.100577 0.011659
8 -0.046639 -0.057536 0.061493
----------------------------------------
Tot -0.000729 0.000421 -0.000000
----------------------------------------
Max 0.100577
Res 0.053966 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.100577 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.30 -0.01 -0.62 0.11 0.06 0.25
(Free)E + p*V (eV/cell) -3932.9822
Target enthalpy (eV/cell) -3933.1911
siesta: Stress tensor (static) (eV/Ang**3):
-0.000187 0.000156 0.000040
0.000156 -0.000006 0.000070
0.000040 0.000070 -0.000390
siesta: Pressure (static): 0.31125745 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000187 0.000156 0.000040
0.000156 -0.000006 0.000070
0.000040 0.000070 -0.000390
siesta: Pressure (total): 0.31125745 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26241 0.03106 -0.000 -0.000 0.031
1 2 4s 0.85066 0.04360 0.000 0.000 0.044
1 3 4py 0.21245 0.03240 -0.000 -0.000 0.032
1 4 4pz 0.21629 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21267 0.03228 0.000 0.000 0.032
1 6 3dxy 1.12382 0.68158 0.008 -0.000 0.682
1 7 3dyz 1.01967 0.41287 -0.009 -0.000 0.413
1 8 3dz2 1.19302 0.93596 0.000 0.000 0.936
1 9 3dxz 1.01926 0.41354 0.009 0.000 0.413
1 10 3dx2-y2 1.12228 0.68022 -0.008 -0.000 0.680
1 11 3dxy -0.16253 0.01973 -0.004 0.000 -0.019
1 12 3dyz -0.18187 0.00520 0.004 -0.000 0.003
1 13 3dz2 -0.11255 0.02220 -0.000 -0.000 -0.022
1 14 3dxz -0.18047 0.00567 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.16204 0.01981 0.004 0.000 -0.019
1 Total 5.90828 3.23543 -0.000 -0.000 3.235
2 1 4s -0.26242 0.03107 -0.000 -0.000 0.031
2 2 4s 0.85067 0.04360 0.000 0.000 0.044
2 3 4py 0.21245 0.03240 -0.000 -0.000 0.032
2 4 4pz 0.21629 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21267 0.03228 0.000 0.000 0.032
2 6 3dxy 1.12382 0.68158 0.008 -0.000 0.682
2 7 3dyz 1.01968 0.41287 -0.009 -0.000 0.413
2 8 3dz2 1.19303 0.93596 0.000 0.000 0.936
2 9 3dxz 1.01926 0.41354 0.009 0.000 0.413
2 10 3dx2-y2 1.12228 0.68022 -0.008 -0.000 0.680
2 11 3dxy -0.16253 0.01973 -0.004 0.000 -0.019
2 12 3dyz -0.18187 0.00519 0.004 -0.000 0.003
2 13 3dz2 -0.11255 0.02220 -0.000 -0.000 -0.022
2 14 3dxz -0.18047 0.00567 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.16204 0.01981 0.004 0.000 -0.019
2 Total 5.90828 3.23541 -0.000 -0.000 3.235
----------------------------------------------------------------
Total 11.81656 6.47084 -0.000 -0.000 6.471
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87248 0.01143 0.000 -0.000 -0.011
3 2 4s 0.04295 0.00503 -0.000 0.000 0.005
3 3 4py 1.70404 0.00409 0.000 0.004 0.001
3 4 4pz 1.70200 0.01971 0.003 -0.004 -0.019
3 5 4px 1.49619 0.05091 -0.002 0.000 -0.051
3 6 4py 0.03335 0.00669 0.000 -0.001 -0.007
3 7 4pz 0.01398 0.00805 -0.001 0.001 -0.008
3 8 4px 0.10958 0.00084 0.001 -0.000 0.001
3 9 4Pdxy 0.01251 0.00259 -0.000 0.000 0.003
3 10 4Pdyz 0.00911 0.00142 0.000 -0.000 0.001
3 11 4Pdz2 0.01210 0.00253 0.000 -0.000 0.003
3 12 4Pdxz 0.00951 0.00199 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01176 0.00264 -0.000 0.000 0.003
3 Total 7.02956 0.07808 0.000 -0.000 -0.078
4 1 4s 1.87268 0.01146 0.000 0.000 -0.011
4 2 4s 0.04302 0.00509 -0.000 -0.000 0.005
4 3 4py 1.70273 0.00400 0.000 -0.004 0.000
4 4 4pz 1.70641 0.01856 0.003 0.005 -0.018
4 5 4px 1.50177 0.05172 -0.002 -0.000 -0.052
4 6 4py 0.03363 0.00637 0.000 0.001 -0.006
4 7 4pz 0.01231 0.00788 -0.001 -0.001 -0.008
4 8 4px 0.10585 0.00147 0.001 0.000 0.001
4 9 4Pdxy 0.01237 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00890 0.00139 0.000 0.000 0.001
4 11 4Pdz2 0.01186 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00944 0.00195 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00260 -0.000 -0.000 0.003
4 Total 7.03260 0.07758 0.000 0.000 -0.078
5 1 4s 1.87248 0.01143 -0.000 0.000 -0.011
5 2 4s 0.04296 0.00503 0.000 -0.000 0.005
5 3 4py 1.39505 0.07713 0.000 0.000 -0.077
5 4 4pz 1.70198 0.01972 -0.005 0.000 -0.019
5 5 4px 1.80516 0.02762 0.004 0.000 0.027
5 6 4py 0.14558 0.00460 -0.000 -0.000 0.005
5 7 4pz 0.01399 0.00805 0.001 -0.000 -0.008
5 8 4px -0.00262 0.01063 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01148 0.00268 -0.000 0.000 0.003
5 10 4Pdyz 0.00980 0.00228 -0.000 -0.000 0.002
5 11 4Pdz2 0.01210 0.00253 -0.000 -0.000 0.003
5 12 4Pdxz 0.00882 0.00113 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01279 0.00254 0.000 -0.000 0.003
5 Total 7.02955 0.07807 -0.001 0.000 -0.078
6 1 4s 1.87248 0.01143 0.000 -0.000 -0.011
6 2 4s 0.04296 0.00503 -0.000 0.000 0.005
6 3 4py 1.70405 0.00409 0.000 0.004 0.001
6 4 4pz 1.70198 0.01972 0.003 -0.004 -0.019
6 5 4px 1.49616 0.05090 -0.002 0.000 -0.051
6 6 4py 0.03335 0.00669 0.000 -0.001 -0.007
6 7 4pz 0.01399 0.00805 -0.001 0.001 -0.008
6 8 4px 0.10960 0.00084 0.001 -0.000 0.001
6 9 4Pdxy 0.01251 0.00259 -0.000 0.000 0.003
6 10 4Pdyz 0.00911 0.00142 0.000 -0.000 0.001
6 11 4Pdz2 0.01210 0.00253 0.000 -0.000 0.003
6 12 4Pdxz 0.00951 0.00199 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01177 0.00264 -0.000 0.000 0.003
6 Total 7.02955 0.07807 0.000 -0.000 -0.078
7 1 4s 1.87268 0.01146 0.000 0.000 -0.011
7 2 4s 0.04302 0.00509 -0.000 -0.000 0.005
7 3 4py 1.70275 0.00400 0.000 -0.004 0.000
7 4 4pz 1.70641 0.01856 0.003 0.005 -0.018
7 5 4px 1.50176 0.05173 -0.002 -0.000 -0.052
7 6 4py 0.03362 0.00637 0.000 0.001 -0.006
7 7 4pz 0.01231 0.00788 -0.001 -0.001 -0.008
7 8 4px 0.10586 0.00147 0.001 0.000 0.001
7 9 4Pdxy 0.01237 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00890 0.00139 0.000 0.000 0.001
7 11 4Pdz2 0.01186 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00944 0.00195 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00260 -0.000 -0.000 0.003
7 Total 7.03260 0.07758 0.000 0.000 -0.078
8 1 4s 1.87248 0.01143 -0.000 0.000 -0.011
8 2 4s 0.04295 0.00503 0.000 -0.000 0.005
8 3 4py 1.39508 0.07713 0.000 0.000 -0.077
8 4 4pz 1.70200 0.01971 -0.005 0.000 -0.019
8 5 4px 1.80515 0.02761 0.004 0.000 0.027
8 6 4py 0.14556 0.00461 -0.000 -0.000 0.005
8 7 4pz 0.01398 0.00805 0.001 -0.000 -0.008
8 8 4px -0.00263 0.01062 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01148 0.00268 -0.000 0.000 0.003
8 10 4Pdyz 0.00980 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01210 0.00253 -0.000 -0.000 0.003
8 12 4Pdxz 0.00882 0.00113 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01279 0.00254 0.000 -0.000 0.003
8 Total 7.02956 0.07808 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00341 -0.000 -0.000 6.003
====================================
Begin CG opt. move = 30
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.432437 0.000000 0.000000
-3.216219 5.570654 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.432437 6.432437 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1074.9667
<dSpData1D:S at geom step 30
<sparsity:sparsity for geom step 30
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 31
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 30
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00017 -0.00030 6.00284 } 6.00284
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1459.182 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.174698 -3933.191119 -3933.191119 0.001099 -4.710103 0.001184
spin moment: {S} , |S| = { -0.00018 -0.00031 6.00338 } 6.00338
scf: 2 -3933.191081 -3933.191116 -3933.191116 0.000150 -4.710604 0.006877
spin moment: {S} , |S| = { -0.00019 -0.00032 6.00338 } 6.00338
scf: 3 -3933.191148 -3933.191119 -3933.191119 0.000102 -4.710059 0.000528
spin moment: {S} , |S| = { -0.00018 -0.00032 6.00338 } 6.00338
scf: 4 -3933.191121 -3933.191119 -3933.191119 0.000042 -4.709970 0.000408
spin moment: {S} , |S| = { -0.00019 -0.00032 6.00338 } 6.00338
scf: 5 -3933.191122 -3933.191119 -3933.191119 0.000029 -4.709831 0.000168
spin moment: {S} , |S| = { -0.00019 -0.00033 6.00338 } 6.00338
scf: 6 -3933.191120 -3933.191119 -3933.191119 0.000007 -4.709818 0.000093
spin moment: {S} , |S| = { -0.00020 -0.00034 6.00338 } 6.00338
scf: 7 -3933.191119 -3933.191119 -3933.191119 0.000003 -4.709814 0.000055
spin moment: {S} , |S| = { -0.00020 -0.00035 6.00338 } 6.00338
scf: 8 -3933.191119 -3933.191119 -3933.191119 0.000003 -4.709811 0.000008
spin moment: {S} , |S| = { -0.00020 -0.00035 6.00338 } 6.00338
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000025074
max |H_out - H_in| (eV) : 0.0000079610
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1911
spin moment: {S} , |S| = { -0.00020 -0.00035 6.00338 } 6.00338
siesta: Atomic forces (eV/Ang):
1 -0.047695 0.027537 -0.000000
2 0.047465 -0.027404 -0.000001
3 0.031846 0.064458 -0.068746
4 -0.056026 -0.096903 -0.016960
5 0.039728 0.059978 -0.068864
6 -0.032078 -0.064394 0.068864
7 0.055907 0.096971 0.016960
8 -0.039899 -0.059809 0.068746
----------------------------------------
Tot -0.000752 0.000434 -0.000001
----------------------------------------
Max 0.096971
Res 0.054504 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.096971 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.39 -0.10 -0.71 0.12 0.07 0.26
(Free)E + p*V (eV/cell) -3932.9225
Target enthalpy (eV/cell) -3933.1911
siesta: Stress tensor (static) (eV/Ang**3):
-0.000246 0.000161 0.000042
0.000161 -0.000061 0.000073
0.000042 0.000073 -0.000443
siesta: Pressure (static): 0.40033994 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000246 0.000161 0.000042
0.000161 -0.000061 0.000073
0.000042 0.000073 -0.000443
siesta: Pressure (total): 0.40033994 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26214 0.03100 -0.000 -0.000 0.031
1 2 4s 0.85100 0.04354 0.000 0.000 0.044
1 3 4py 0.21237 0.03240 -0.000 -0.000 0.032
1 4 4pz 0.21629 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21260 0.03227 0.000 0.000 0.032
1 6 3dxy 1.12430 0.68170 0.008 -0.000 0.682
1 7 3dyz 1.01981 0.41263 -0.009 -0.000 0.413
1 8 3dz2 1.19379 0.93625 0.000 0.000 0.936
1 9 3dxz 1.01937 0.41332 0.009 0.000 0.413
1 10 3dx2-y2 1.12270 0.68029 -0.008 -0.000 0.680
1 11 3dxy -0.16288 0.01999 -0.004 0.000 -0.020
1 12 3dyz -0.18195 0.00516 0.004 -0.000 0.003
1 13 3dz2 -0.11320 0.02265 -0.000 -0.000 -0.023
1 14 3dxz -0.18048 0.00564 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.16236 0.02007 0.004 0.000 -0.020
1 Total 5.90923 3.23418 -0.000 -0.000 3.234
2 1 4s -0.26215 0.03100 -0.000 -0.000 0.031
2 2 4s 0.85101 0.04354 0.000 0.000 0.044
2 3 4py 0.21238 0.03240 -0.000 -0.000 0.032
2 4 4pz 0.21629 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21260 0.03227 0.000 0.000 0.032
2 6 3dxy 1.12431 0.68170 0.008 -0.000 0.682
2 7 3dyz 1.01981 0.41262 -0.009 -0.000 0.413
2 8 3dz2 1.19379 0.93625 0.000 0.000 0.936
2 9 3dxz 1.01937 0.41332 0.009 0.000 0.413
2 10 3dx2-y2 1.12270 0.68029 -0.008 -0.000 0.680
2 11 3dxy -0.16288 0.01999 -0.004 0.000 -0.020
2 12 3dyz -0.18195 0.00515 0.004 -0.000 0.003
2 13 3dz2 -0.11320 0.02266 -0.000 -0.000 -0.023
2 14 3dxz -0.18048 0.00564 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.16237 0.02007 0.004 0.000 -0.020
2 Total 5.90924 3.23416 -0.000 -0.000 3.234
----------------------------------------------------------------
Total 11.81847 6.46834 -0.000 -0.000 6.468
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87232 0.01142 0.000 -0.000 -0.011
3 2 4s 0.04300 0.00502 -0.000 0.000 0.005
3 3 4py 1.70396 0.00414 0.000 0.004 0.001
3 4 4pz 1.70172 0.01961 0.003 -0.004 -0.019
3 5 4px 1.49575 0.05070 -0.002 0.000 -0.051
3 6 4py 0.03340 0.00674 0.000 -0.001 -0.007
3 7 4pz 0.01412 0.00809 -0.001 0.001 -0.008
3 8 4px 0.10984 0.00078 0.001 -0.000 0.001
3 9 4Pdxy 0.01254 0.00259 -0.000 0.000 0.003
3 10 4Pdyz 0.00913 0.00142 0.000 -0.000 0.001
3 11 4Pdz2 0.01213 0.00254 0.000 -0.000 0.003
3 12 4Pdxz 0.00952 0.00200 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01179 0.00264 -0.000 0.000 0.003
3 Total 7.02921 0.07767 0.000 -0.000 -0.078
4 1 4s 1.87252 0.01145 0.000 0.000 -0.011
4 2 4s 0.04306 0.00509 -0.000 -0.000 0.005
4 3 4py 1.70261 0.00400 0.000 -0.004 0.000
4 4 4pz 1.70629 0.01842 0.003 0.004 -0.018
4 5 4px 1.50154 0.05154 -0.002 -0.000 -0.051
4 6 4py 0.03369 0.00641 0.000 0.001 -0.006
4 7 4pz 0.01239 0.00791 -0.001 -0.001 -0.008
4 8 4px 0.10597 0.00143 0.001 0.000 0.001
4 9 4Pdxy 0.01239 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00891 0.00140 0.000 0.000 0.001
4 11 4Pdz2 0.01189 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00945 0.00195 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01165 0.00260 -0.000 -0.000 0.003
4 Total 7.03236 0.07716 0.000 0.000 -0.077
5 1 4s 1.87231 0.01142 -0.000 0.000 -0.011
5 2 4s 0.04300 0.00502 0.000 -0.000 0.005
5 3 4py 1.39454 0.07693 0.000 0.000 -0.077
5 4 4pz 1.70170 0.01961 -0.005 0.000 -0.019
5 5 4px 1.80515 0.02785 0.004 0.000 0.027
5 6 4py 0.14586 0.00453 -0.000 -0.000 0.005
5 7 4pz 0.01413 0.00809 0.001 -0.000 -0.008
5 8 4px -0.00260 0.01068 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01150 0.00269 -0.000 0.000 0.003
5 10 4Pdyz 0.00981 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01213 0.00254 -0.000 -0.000 0.003
5 12 4Pdxz 0.00884 0.00113 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01282 0.00255 0.000 -0.000 0.003
5 Total 7.02920 0.07766 -0.001 0.000 -0.078
6 1 4s 1.87231 0.01142 0.000 -0.000 -0.011
6 2 4s 0.04300 0.00502 -0.000 0.000 0.005
6 3 4py 1.70397 0.00414 0.000 0.004 0.001
6 4 4pz 1.70170 0.01961 0.003 -0.004 -0.019
6 5 4px 1.49572 0.05069 -0.002 0.000 -0.051
6 6 4py 0.03340 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01413 0.00809 -0.001 0.001 -0.008
6 8 4px 0.10986 0.00078 0.001 -0.000 0.001
6 9 4Pdxy 0.01254 0.00259 -0.000 0.000 0.003
6 10 4Pdyz 0.00913 0.00142 0.000 -0.000 0.001
6 11 4Pdz2 0.01213 0.00254 0.000 -0.000 0.003
6 12 4Pdxz 0.00952 0.00200 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01179 0.00264 -0.000 0.000 0.003
6 Total 7.02920 0.07766 0.000 -0.000 -0.078
7 1 4s 1.87252 0.01145 0.000 0.000 -0.011
7 2 4s 0.04306 0.00509 -0.000 -0.000 0.005
7 3 4py 1.70262 0.00400 0.000 -0.004 0.000
7 4 4pz 1.70629 0.01842 0.003 0.004 -0.018
7 5 4px 1.50153 0.05154 -0.002 -0.000 -0.051
7 6 4py 0.03369 0.00641 0.000 0.001 -0.006
7 7 4pz 0.01239 0.00791 -0.001 -0.001 -0.008
7 8 4px 0.10598 0.00143 0.001 0.000 0.001
7 9 4Pdxy 0.01239 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00891 0.00140 0.000 0.000 0.001
7 11 4Pdz2 0.01189 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00945 0.00195 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00260 -0.000 -0.000 0.003
7 Total 7.03236 0.07716 0.000 0.000 -0.077
8 1 4s 1.87232 0.01142 -0.000 0.000 -0.011
8 2 4s 0.04300 0.00502 0.000 -0.000 0.005
8 3 4py 1.39457 0.07694 0.000 0.000 -0.077
8 4 4pz 1.70172 0.01961 -0.005 0.000 -0.019
8 5 4px 1.80515 0.02784 0.004 0.000 0.027
8 6 4py 0.14584 0.00453 -0.000 -0.000 0.005
8 7 4pz 0.01412 0.00809 0.001 -0.000 -0.008
8 8 4px -0.00260 0.01068 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01150 0.00269 -0.000 0.000 0.003
8 10 4Pdyz 0.00981 0.00229 -0.000 -0.000 0.002
8 11 4Pdz2 0.01213 0.00254 -0.000 -0.000 0.003
8 12 4Pdxz 0.00884 0.00113 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01282 0.00255 0.000 -0.000 0.003
8 Total 7.02921 0.07767 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00338 -0.000 -0.000 6.003
====================================
Begin CG opt. move = 31
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433213 0.000000 0.000000
-3.216606 5.571325 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433213 6.433213 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.2259
<dSpData1D:S at geom step 31
<sparsity:sparsity for geom step 31
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 32
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 31
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00020 -0.00035 6.00372 } 6.00372
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.831 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200967 -3933.191129 -3933.191129 0.000660 -4.712512 0.000692
spin moment: {S} , |S| = { -0.00021 -0.00037 6.00339 } 6.00339
scf: 2 -3933.191144 -3933.191129 -3933.191129 0.000091 -4.712012 0.004048
spin moment: {S} , |S| = { -0.00022 -0.00038 6.00339 } 6.00339
scf: 3 -3933.191113 -3933.191129 -3933.191129 0.000060 -4.712540 0.000316
spin moment: {S} , |S| = { -0.00021 -0.00037 6.00339 } 6.00339
scf: 4 -3933.191128 -3933.191129 -3933.191129 0.000025 -4.712593 0.000242
spin moment: {S} , |S| = { -0.00022 -0.00037 6.00339 } 6.00339
scf: 5 -3933.191128 -3933.191129 -3933.191129 0.000018 -4.712675 0.000098
spin moment: {S} , |S| = { -0.00022 -0.00038 6.00340 } 6.00340
scf: 6 -3933.191129 -3933.191129 -3933.191129 0.000004 -4.712683 0.000054
spin moment: {S} , |S| = { -0.00023 -0.00039 6.00340 } 6.00340
scf: 7 -3933.191129 -3933.191129 -3933.191129 0.000002 -4.712686 0.000025
spin moment: {S} , |S| = { -0.00023 -0.00040 6.00340 } 6.00340
scf: 8 -3933.191129 -3933.191129 -3933.191129 0.000001 -4.712687 0.000005
spin moment: {S} , |S| = { -0.00023 -0.00040 6.00340 } 6.00340
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010117
max |H_out - H_in| (eV) : 0.0000047641
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1911
spin moment: {S} , |S| = { -0.00023 -0.00040 6.00340 } 6.00340
siesta: Atomic forces (eV/Ang):
1 -0.046550 0.026875 -0.000000
2 0.046321 -0.026743 -0.000000
3 0.028645 0.067278 -0.064397
4 -0.057277 -0.099067 -0.013779
5 0.043779 0.058612 -0.064509
6 -0.028870 -0.067220 0.064509
7 0.057156 0.099136 0.013779
8 -0.043942 -0.058447 0.064397
----------------------------------------
Tot -0.000737 0.000426 -0.000000
----------------------------------------
Max 0.099136
Res 0.054135 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.099136 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.34 -0.04 -0.66 0.11 0.07 0.25
(Free)E + p*V (eV/cell) -3932.9583
Target enthalpy (eV/cell) -3933.1911
siesta: Stress tensor (static) (eV/Ang**3):
-0.000210 0.000158 0.000041
0.000158 -0.000028 0.000071
0.000041 0.000071 -0.000411
siesta: Pressure (static): 0.34687853 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000210 0.000158 0.000041
0.000158 -0.000028 0.000071
0.000041 0.000071 -0.000411
siesta: Pressure (total): 0.34687853 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26230 0.03104 -0.000 -0.000 0.031
1 2 4s 0.85080 0.04358 0.000 0.000 0.044
1 3 4py 0.21242 0.03240 -0.000 -0.000 0.032
1 4 4pz 0.21629 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21264 0.03227 0.000 0.000 0.032
1 6 3dxy 1.12401 0.68162 0.008 -0.000 0.682
1 7 3dyz 1.01973 0.41277 -0.009 -0.000 0.413
1 8 3dz2 1.19333 0.93608 0.000 0.000 0.936
1 9 3dxz 1.01931 0.41345 0.009 0.000 0.413
1 10 3dx2-y2 1.12245 0.68024 -0.008 -0.000 0.680
1 11 3dxy -0.16267 0.01984 -0.004 0.000 -0.019
1 12 3dyz -0.18190 0.00518 0.004 -0.000 0.003
1 13 3dz2 -0.11281 0.02238 -0.000 -0.000 -0.022
1 14 3dxz -0.18047 0.00566 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.16217 0.01991 0.004 0.000 -0.020
1 Total 5.90866 3.23491 -0.000 -0.000 3.235
2 1 4s -0.26231 0.03104 -0.000 -0.000 0.031
2 2 4s 0.85081 0.04357 0.000 0.000 0.044
2 3 4py 0.21242 0.03240 -0.000 -0.000 0.032
2 4 4pz 0.21629 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21264 0.03227 0.000 0.000 0.032
2 6 3dxy 1.12402 0.68162 0.008 -0.000 0.682
2 7 3dyz 1.01973 0.41277 -0.009 -0.000 0.413
2 8 3dz2 1.19333 0.93608 0.000 0.000 0.936
2 9 3dxz 1.01931 0.41345 0.009 0.000 0.413
2 10 3dx2-y2 1.12245 0.68024 -0.008 -0.000 0.680
2 11 3dxy -0.16267 0.01983 -0.004 0.000 -0.019
2 12 3dyz -0.18190 0.00518 0.004 -0.000 0.003
2 13 3dz2 -0.11281 0.02238 -0.000 -0.000 -0.022
2 14 3dxz -0.18048 0.00566 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.16217 0.01992 0.004 0.000 -0.020
2 Total 5.90867 3.23490 -0.000 -0.000 3.235
----------------------------------------------------------------
Total 11.81733 6.46981 -0.000 -0.000 6.470
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87242 0.01142 0.000 -0.000 -0.011
3 2 4s 0.04297 0.00502 -0.000 0.000 0.005
3 3 4py 1.70401 0.00411 0.000 0.004 0.001
3 4 4pz 1.70189 0.01967 0.003 -0.004 -0.019
3 5 4px 1.49601 0.05082 -0.002 0.000 -0.051
3 6 4py 0.03337 0.00671 0.000 -0.001 -0.007
3 7 4pz 0.01403 0.00806 -0.001 0.001 -0.008
3 8 4px 0.10969 0.00082 0.001 -0.000 0.001
3 9 4Pdxy 0.01252 0.00259 -0.000 0.000 0.003
3 10 4Pdyz 0.00912 0.00142 0.000 -0.000 0.001
3 11 4Pdz2 0.01211 0.00254 0.000 -0.000 0.003
3 12 4Pdxz 0.00951 0.00200 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01177 0.00264 -0.000 0.000 0.003
3 Total 7.02942 0.07791 0.000 -0.000 -0.078
4 1 4s 1.87261 0.01146 0.000 0.000 -0.011
4 2 4s 0.04303 0.00509 -0.000 -0.000 0.005
4 3 4py 1.70268 0.00400 0.000 -0.004 0.000
4 4 4pz 1.70636 0.01850 0.003 0.005 -0.018
4 5 4px 1.50168 0.05165 -0.002 -0.000 -0.052
4 6 4py 0.03365 0.00639 0.000 0.001 -0.006
4 7 4pz 0.01234 0.00789 -0.001 -0.001 -0.008
4 8 4px 0.10590 0.00146 0.001 0.000 0.001
4 9 4Pdxy 0.01237 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00890 0.00139 0.000 0.000 0.001
4 11 4Pdz2 0.01187 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00945 0.00195 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00260 -0.000 -0.000 0.003
4 Total 7.03250 0.07741 0.000 0.000 -0.077
5 1 4s 1.87241 0.01142 -0.000 0.000 -0.011
5 2 4s 0.04297 0.00502 0.000 -0.000 0.005
5 3 4py 1.39484 0.07705 0.000 0.000 -0.077
5 4 4pz 1.70187 0.01967 -0.005 0.000 -0.019
5 5 4px 1.80516 0.02771 0.004 0.000 0.027
5 6 4py 0.14569 0.00457 -0.000 -0.000 0.005
5 7 4pz 0.01404 0.00806 0.001 -0.000 -0.008
5 8 4px -0.00261 0.01065 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01149 0.00268 -0.000 0.000 0.003
5 10 4Pdyz 0.00980 0.00228 -0.000 -0.000 0.002
5 11 4Pdz2 0.01211 0.00254 -0.000 -0.000 0.003
5 12 4Pdxz 0.00882 0.00113 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01280 0.00255 0.000 -0.000 0.003
5 Total 7.02941 0.07790 -0.001 0.000 -0.078
6 1 4s 1.87241 0.01142 0.000 -0.000 -0.011
6 2 4s 0.04297 0.00502 -0.000 0.000 0.005
6 3 4py 1.70401 0.00411 0.000 0.004 0.001
6 4 4pz 1.70187 0.01967 0.003 -0.004 -0.019
6 5 4px 1.49598 0.05081 -0.002 0.000 -0.051
6 6 4py 0.03337 0.00671 0.000 -0.001 -0.007
6 7 4pz 0.01404 0.00806 -0.001 0.001 -0.008
6 8 4px 0.10970 0.00081 0.001 -0.000 0.001
6 9 4Pdxy 0.01252 0.00259 -0.000 0.000 0.003
6 10 4Pdyz 0.00912 0.00142 0.000 -0.000 0.001
6 11 4Pdz2 0.01211 0.00254 0.000 -0.000 0.003
6 12 4Pdxz 0.00951 0.00200 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01177 0.00264 -0.000 0.000 0.003
6 Total 7.02941 0.07790 0.000 -0.000 -0.078
7 1 4s 1.87261 0.01146 0.000 0.000 -0.011
7 2 4s 0.04303 0.00509 -0.000 -0.000 0.005
7 3 4py 1.70270 0.00400 0.000 -0.004 0.000
7 4 4pz 1.70636 0.01850 0.003 0.004 -0.018
7 5 4px 1.50167 0.05165 -0.002 -0.000 -0.052
7 6 4py 0.03365 0.00638 0.000 0.001 -0.006
7 7 4pz 0.01234 0.00789 -0.001 -0.001 -0.008
7 8 4px 0.10591 0.00145 0.001 0.000 0.001
7 9 4Pdxy 0.01237 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00890 0.00139 0.000 0.000 0.001
7 11 4Pdz2 0.01187 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00945 0.00195 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01164 0.00260 -0.000 -0.000 0.003
7 Total 7.03250 0.07741 0.000 0.000 -0.077
8 1 4s 1.87242 0.01142 -0.000 0.000 -0.011
8 2 4s 0.04297 0.00502 0.000 -0.000 0.005
8 3 4py 1.39488 0.07705 0.000 0.000 -0.077
8 4 4pz 1.70189 0.01967 -0.005 0.000 -0.019
8 5 4px 1.80515 0.02770 0.004 0.000 0.027
8 6 4py 0.14567 0.00458 -0.000 -0.000 0.005
8 7 4pz 0.01403 0.00806 0.001 -0.000 -0.008
8 8 4px -0.00262 0.01065 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01149 0.00268 -0.000 0.000 0.003
8 10 4Pdyz 0.00980 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01211 0.00254 -0.000 -0.000 0.003
8 12 4Pdxz 0.00882 0.00113 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01280 0.00255 0.000 -0.000 0.003
8 Total 7.02942 0.07791 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00340 -0.000 -0.000 6.003
cgvc: Finished line minimization 1. Mean atomic displacement = 0.0024
====================================
Begin CG opt. move = 32
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433209 0.000000 0.000000
-3.216605 5.571323 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433209 6.433209 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.2248
<dSpData1D:S at geom step 32
<sparsity:sparsity for geom step 32
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 33
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 32
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00023 -0.00040 6.00337 } 6.00337
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.832 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.193475 -3933.191855 -3933.191855 0.001327 -4.712754 0.009096
spin moment: {S} , |S| = { -0.00024 -0.00041 6.00340 } 6.00340
scf: 2 -3933.191789 -3933.191834 -3933.191834 0.000328 -4.711029 0.016890
spin moment: {S} , |S| = { -0.00024 -0.00042 6.00339 } 6.00339
scf: 3 -3933.191850 -3933.191866 -3933.191866 0.000212 -4.711958 0.000791
spin moment: {S} , |S| = { -0.00024 -0.00042 6.00340 } 6.00340
scf: 4 -3933.191868 -3933.191866 -3933.191866 0.000009 -4.711930 0.000369
spin moment: {S} , |S| = { -0.00024 -0.00042 6.00340 } 6.00340
scf: 5 -3933.191867 -3933.191866 -3933.191866 0.000019 -4.711840 0.000108
spin moment: {S} , |S| = { -0.00025 -0.00043 6.00340 } 6.00340
scf: 6 -3933.191866 -3933.191866 -3933.191866 0.000008 -4.711814 0.000044
spin moment: {S} , |S| = { -0.00025 -0.00043 6.00340 } 6.00340
scf: 7 -3933.191866 -3933.191866 -3933.191866 0.000002 -4.711814 0.000023
spin moment: {S} , |S| = { -0.00025 -0.00044 6.00340 } 6.00340
scf: 8 -3933.191866 -3933.191866 -3933.191866 0.000002 -4.711815 0.000016
spin moment: {S} , |S| = { -0.00026 -0.00045 6.00340 } 6.00340
scf: 9 -3933.191866 -3933.191866 -3933.191866 0.000002 -4.711816 0.000038
spin moment: {S} , |S| = { -0.00026 -0.00046 6.00340 } 6.00340
scf: 10 -3933.191866 -3933.191866 -3933.191866 0.000001 -4.711816 0.000004
spin moment: {S} , |S| = { -0.00026 -0.00046 6.00340 } 6.00340
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010459
max |H_out - H_in| (eV) : 0.0000038424
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1919
spin moment: {S} , |S| = { -0.00026 -0.00046 6.00340 } 6.00340
siesta: Atomic forces (eV/Ang):
1 -0.041324 0.023858 -0.000000
2 0.037906 -0.021885 -0.000000
3 0.025922 0.065491 -0.059556
4 -0.053898 -0.093193 -0.017774
5 0.043590 0.055361 -0.059667
6 -0.026149 -0.065430 0.059667
7 0.053758 0.093273 0.017774
8 -0.043756 -0.055194 0.059556
----------------------------------------
Tot -0.003951 0.002281 -0.000000
----------------------------------------
Max 0.093273
Res 0.050855 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.093273 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.35 -0.05 -0.63 0.12 0.07 0.26
(Free)E + p*V (eV/cell) -3932.9614
Target enthalpy (eV/cell) -3933.1919
siesta: Stress tensor (static) (eV/Ang**3):
-0.000217 0.000163 0.000042
0.000163 -0.000030 0.000073
0.000042 0.000073 -0.000396
siesta: Pressure (static): 0.34338894 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000217 0.000163 0.000042
0.000163 -0.000030 0.000073
0.000042 0.000073 -0.000396
siesta: Pressure (total): 0.34338894 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26246 0.03110 -0.000 -0.000 0.031
1 2 4s 0.85091 0.04351 0.000 0.000 0.044
1 3 4py 0.21247 0.03239 -0.000 -0.000 0.032
1 4 4pz 0.21638 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21252 0.03226 0.000 0.000 0.032
1 6 3dxy 1.12395 0.68179 0.008 -0.000 0.682
1 7 3dyz 1.01983 0.41262 -0.009 -0.000 0.413
1 8 3dz2 1.19345 0.93618 0.000 0.000 0.936
1 9 3dxz 1.01929 0.41327 0.009 0.000 0.413
1 10 3dx2-y2 1.12233 0.68035 -0.008 -0.000 0.680
1 11 3dxy -0.16259 0.01984 -0.004 0.000 -0.019
1 12 3dyz -0.18201 0.00520 0.004 -0.000 0.003
1 13 3dz2 -0.11292 0.02247 -0.000 -0.000 -0.022
1 14 3dxz -0.18052 0.00563 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.16201 0.01986 0.004 0.000 -0.019
1 Total 5.90863 3.23488 -0.000 -0.000 3.235
2 1 4s -0.26247 0.03110 -0.000 -0.000 0.031
2 2 4s 0.85093 0.04351 0.000 0.000 0.044
2 3 4py 0.21247 0.03239 -0.000 -0.000 0.032
2 4 4pz 0.21638 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21252 0.03226 0.000 0.000 0.032
2 6 3dxy 1.12396 0.68179 0.008 -0.000 0.682
2 7 3dyz 1.01983 0.41262 -0.009 -0.000 0.413
2 8 3dz2 1.19345 0.93617 0.000 0.000 0.936
2 9 3dxz 1.01929 0.41327 0.009 0.000 0.413
2 10 3dx2-y2 1.12233 0.68035 -0.008 -0.000 0.680
2 11 3dxy -0.16259 0.01984 -0.004 0.000 -0.019
2 12 3dyz -0.18201 0.00520 0.004 -0.000 0.003
2 13 3dz2 -0.11293 0.02247 -0.000 -0.000 -0.022
2 14 3dxz -0.18052 0.00563 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.16201 0.01986 0.004 0.000 -0.019
2 Total 5.90863 3.23487 -0.000 -0.000 3.235
----------------------------------------------------------------
Total 11.81726 6.46975 -0.000 -0.001 6.470
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87245 0.01143 0.000 -0.000 -0.011
3 2 4s 0.04296 0.00503 -0.000 0.000 0.005
3 3 4py 1.70465 0.00414 0.000 0.004 0.001
3 4 4pz 1.70207 0.01982 0.003 -0.004 -0.019
3 5 4px 1.49628 0.05100 -0.002 0.000 -0.051
3 6 4py 0.03310 0.00671 0.000 -0.001 -0.007
3 7 4pz 0.01386 0.00803 -0.001 0.001 -0.008
3 8 4px 0.10942 0.00087 0.001 -0.000 0.001
3 9 4Pdxy 0.01250 0.00258 -0.000 0.000 0.003
3 10 4Pdyz 0.00910 0.00142 0.000 -0.000 0.001
3 11 4Pdz2 0.01209 0.00253 0.000 -0.000 0.003
3 12 4Pdxz 0.00950 0.00199 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01176 0.00263 -0.000 0.000 0.003
3 Total 7.02977 0.07807 0.000 -0.000 -0.078
4 1 4s 1.87249 0.01144 0.000 0.000 -0.011
4 2 4s 0.04309 0.00508 -0.000 -0.000 0.005
4 3 4py 1.70218 0.00401 0.000 -0.004 0.000
4 4 4pz 1.70548 0.01844 0.003 0.004 -0.018
4 5 4px 1.50092 0.05144 -0.002 -0.000 -0.051
4 6 4py 0.03406 0.00646 0.000 0.001 -0.006
4 7 4pz 0.01283 0.00794 -0.001 -0.001 -0.008
4 8 4px 0.10644 0.00136 0.001 0.000 0.001
4 9 4Pdxy 0.01241 0.00251 -0.000 -0.000 0.003
4 10 4Pdyz 0.00892 0.00140 0.000 0.000 0.001
4 11 4Pdz2 0.01191 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00946 0.00196 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01167 0.00261 -0.000 -0.000 0.003
4 Total 7.03185 0.07706 0.000 0.000 -0.077
5 1 4s 1.87244 0.01143 -0.000 0.000 -0.011
5 2 4s 0.04296 0.00503 0.000 -0.000 0.005
5 3 4py 1.39529 0.07714 0.000 0.000 -0.077
5 4 4pz 1.70205 0.01982 -0.005 -0.000 -0.019
5 5 4px 1.80562 0.02773 0.004 0.000 0.027
5 6 4py 0.14537 0.00463 -0.000 -0.000 0.005
5 7 4pz 0.01387 0.00803 0.001 -0.000 -0.008
5 8 4px -0.00282 0.01064 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01148 0.00268 -0.000 0.000 0.003
5 10 4Pdyz 0.00980 0.00228 -0.000 -0.000 0.002
5 11 4Pdz2 0.01210 0.00253 -0.000 -0.000 0.003
5 12 4Pdxz 0.00881 0.00113 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01279 0.00253 0.000 -0.000 0.003
5 Total 7.02976 0.07806 -0.001 0.000 -0.078
6 1 4s 1.87244 0.01143 0.000 -0.000 -0.011
6 2 4s 0.04296 0.00503 -0.000 0.000 0.005
6 3 4py 1.70466 0.00414 0.000 0.004 0.001
6 4 4pz 1.70205 0.01982 0.003 -0.004 -0.019
6 5 4px 1.49626 0.05099 -0.002 0.000 -0.051
6 6 4py 0.03311 0.00671 0.000 -0.001 -0.007
6 7 4pz 0.01387 0.00803 -0.001 0.001 -0.008
6 8 4px 0.10944 0.00087 0.001 -0.000 0.001
6 9 4Pdxy 0.01251 0.00258 -0.000 0.000 0.003
6 10 4Pdyz 0.00910 0.00142 0.000 -0.000 0.001
6 11 4Pdz2 0.01210 0.00253 0.000 -0.000 0.003
6 12 4Pdxz 0.00950 0.00199 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01176 0.00263 -0.000 0.000 0.003
6 Total 7.02976 0.07806 0.000 -0.000 -0.078
7 1 4s 1.87249 0.01144 0.000 0.000 -0.011
7 2 4s 0.04309 0.00508 -0.000 -0.000 0.005
7 3 4py 1.70219 0.00401 0.000 -0.004 0.000
7 4 4pz 1.70548 0.01844 0.003 0.004 -0.018
7 5 4px 1.50090 0.05144 -0.002 -0.000 -0.051
7 6 4py 0.03405 0.00646 0.000 0.001 -0.006
7 7 4pz 0.01283 0.00794 -0.001 -0.001 -0.008
7 8 4px 0.10645 0.00136 0.001 0.000 0.001
7 9 4Pdxy 0.01241 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00892 0.00140 0.000 0.000 0.001
7 11 4Pdz2 0.01191 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00946 0.00196 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01167 0.00261 -0.000 -0.000 0.003
7 Total 7.03185 0.07706 0.000 0.000 -0.077
8 1 4s 1.87245 0.01143 -0.000 0.000 -0.011
8 2 4s 0.04296 0.00503 0.000 -0.000 0.005
8 3 4py 1.39532 0.07714 0.000 0.000 -0.077
8 4 4pz 1.70207 0.01982 -0.005 -0.000 -0.019
8 5 4px 1.80561 0.02772 0.004 0.000 0.027
8 6 4py 0.14535 0.00464 -0.000 -0.000 0.005
8 7 4pz 0.01386 0.00803 0.001 -0.000 -0.008
8 8 4px -0.00282 0.01063 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01148 0.00268 -0.000 0.000 0.003
8 10 4Pdyz 0.00980 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01209 0.00253 -0.000 -0.000 0.003
8 12 4Pdxz 0.00881 0.00113 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01279 0.00253 0.000 -0.000 0.003
8 Total 7.02977 0.07807 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00340 -0.000 -0.000 6.003
====================================
Begin CG opt. move = 33
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433206 0.000000 0.000000
-3.216603 5.571320 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433206 6.433206 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.2237
<dSpData1D:S at geom step 33
<sparsity:sparsity for geom step 33
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 34
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 33
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00026 -0.00046 6.00337 } 6.00337
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.834 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.194116 -3933.192537 -3933.192537 0.001330 -4.712012 0.009089
spin moment: {S} , |S| = { -0.00027 -0.00047 6.00339 } 6.00339
scf: 2 -3933.192472 -3933.192516 -3933.192516 0.000328 -4.710317 0.016859
spin moment: {S} , |S| = { -0.00027 -0.00048 6.00339 } 6.00339
scf: 3 -3933.192531 -3933.192548 -3933.192548 0.000212 -4.711228 0.000815
spin moment: {S} , |S| = { -0.00027 -0.00047 6.00339 } 6.00339
scf: 4 -3933.192550 -3933.192548 -3933.192548 0.000010 -4.711200 0.000369
spin moment: {S} , |S| = { -0.00027 -0.00047 6.00339 } 6.00339
scf: 5 -3933.192549 -3933.192548 -3933.192548 0.000019 -4.711110 0.000108
spin moment: {S} , |S| = { -0.00028 -0.00048 6.00339 } 6.00339
scf: 6 -3933.192548 -3933.192548 -3933.192548 0.000008 -4.711084 0.000048
spin moment: {S} , |S| = { -0.00028 -0.00049 6.00339 } 6.00339
scf: 7 -3933.192548 -3933.192548 -3933.192548 0.000001 -4.711084 0.000029
spin moment: {S} , |S| = { -0.00028 -0.00049 6.00339 } 6.00339
scf: 8 -3933.192548 -3933.192548 -3933.192548 0.000003 -4.711085 0.000016
spin moment: {S} , |S| = { -0.00029 -0.00050 6.00339 } 6.00339
scf: 9 -3933.192548 -3933.192548 -3933.192548 0.000002 -4.711085 0.000038
spin moment: {S} , |S| = { -0.00029 -0.00051 6.00339 } 6.00339
scf: 10 -3933.192548 -3933.192548 -3933.192548 0.000001 -4.711085 0.000004
spin moment: {S} , |S| = { -0.00029 -0.00051 6.00339 } 6.00339
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010430
max |H_out - H_in| (eV) : 0.0000037291
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1925
spin moment: {S} , |S| = { -0.00029 -0.00051 6.00339 } 6.00339
siesta: Atomic forces (eV/Ang):
1 -0.029304 0.016919 -0.000000
2 0.028645 -0.016538 -0.000000
3 0.023223 0.063712 -0.054734
4 -0.050514 -0.087308 -0.021809
5 0.043398 0.052134 -0.054839
6 -0.023450 -0.063651 0.054839
7 0.050354 0.087400 0.021809
8 -0.043565 -0.051967 0.054734
----------------------------------------
Tot -0.001212 0.000700 -0.000001
----------------------------------------
Max 0.087400
Res 0.047410 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.087400 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.36 -0.05 -0.61 0.12 0.07 0.27
(Free)E + p*V (eV/cell) -3932.9645
Target enthalpy (eV/cell) -3933.1925
siesta: Stress tensor (static) (eV/Ang**3):
-0.000224 0.000167 0.000044
0.000167 -0.000031 0.000076
0.000044 0.000076 -0.000381
siesta: Pressure (static): 0.33983170 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000224 0.000167 0.000044
0.000167 -0.000031 0.000076
0.000044 0.000076 -0.000381
siesta: Pressure (total): 0.33983170 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26263 0.03117 -0.000 -0.000 0.031
1 2 4s 0.85103 0.04344 0.000 0.000 0.043
1 3 4py 0.21251 0.03239 -0.000 -0.000 0.032
1 4 4pz 0.21646 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21240 0.03225 0.000 -0.000 0.032
1 6 3dxy 1.12389 0.68196 0.008 -0.000 0.682
1 7 3dyz 1.01993 0.41247 -0.009 -0.000 0.412
1 8 3dz2 1.19357 0.93627 0.000 0.000 0.936
1 9 3dxz 1.01926 0.41309 0.009 0.000 0.413
1 10 3dx2-y2 1.12222 0.68046 -0.008 -0.000 0.680
1 11 3dxy -0.16251 0.01985 -0.004 0.000 -0.019
1 12 3dyz -0.18211 0.00521 0.004 -0.000 0.003
1 13 3dz2 -0.11304 0.02257 -0.000 -0.000 -0.023
1 14 3dxz -0.18056 0.00561 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.16185 0.01981 0.004 0.000 -0.019
1 Total 5.90859 3.23484 -0.000 -0.000 3.235
2 1 4s -0.26263 0.03117 -0.000 -0.000 0.031
2 2 4s 0.85104 0.04344 0.000 0.000 0.043
2 3 4py 0.21252 0.03239 -0.000 -0.000 0.032
2 4 4pz 0.21646 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21240 0.03225 0.000 0.000 0.032
2 6 3dxy 1.12389 0.68196 0.008 -0.000 0.682
2 7 3dyz 1.01993 0.41247 -0.009 -0.000 0.412
2 8 3dz2 1.19357 0.93627 0.000 0.000 0.936
2 9 3dxz 1.01926 0.41309 0.009 0.000 0.413
2 10 3dx2-y2 1.12222 0.68046 -0.008 -0.000 0.680
2 11 3dxy -0.16251 0.01985 -0.004 0.000 -0.019
2 12 3dyz -0.18211 0.00521 0.004 -0.000 0.003
2 13 3dz2 -0.11304 0.02257 -0.000 -0.000 -0.023
2 14 3dxz -0.18056 0.00561 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.16186 0.01981 0.004 0.000 -0.019
2 Total 5.90860 3.23483 -0.000 -0.000 3.235
----------------------------------------------------------------
Total 11.81719 6.46967 -0.000 -0.001 6.470
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87248 0.01143 0.000 -0.000 -0.011
3 2 4s 0.04295 0.00503 -0.000 0.000 0.005
3 3 4py 1.70530 0.00416 0.000 0.004 0.001
3 4 4pz 1.70225 0.01997 0.003 -0.004 -0.019
3 5 4px 1.49655 0.05117 -0.002 0.000 -0.051
3 6 4py 0.03284 0.00672 0.000 -0.001 -0.007
3 7 4pz 0.01369 0.00800 -0.001 0.001 -0.008
3 8 4px 0.10916 0.00093 0.001 -0.000 0.001
3 9 4Pdxy 0.01249 0.00256 -0.000 0.000 0.003
3 10 4Pdyz 0.00909 0.00142 0.000 -0.000 0.001
3 11 4Pdz2 0.01208 0.00252 0.000 -0.000 0.003
3 12 4Pdxz 0.00950 0.00199 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01174 0.00263 -0.000 0.000 0.003
3 Total 7.03011 0.07822 0.000 -0.000 -0.078
4 1 4s 1.87237 0.01143 0.000 0.000 -0.011
4 2 4s 0.04315 0.00506 -0.000 -0.000 0.005
4 3 4py 1.70168 0.00403 0.000 -0.004 0.001
4 4 4pz 1.70459 0.01837 0.003 0.004 -0.018
4 5 4px 1.50015 0.05123 -0.002 0.000 -0.051
4 6 4py 0.03446 0.00653 0.000 0.001 -0.006
4 7 4pz 0.01333 0.00800 -0.001 -0.001 -0.008
4 8 4px 0.10698 0.00126 0.001 0.000 0.001
4 9 4Pdxy 0.01244 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00893 0.00141 0.000 0.000 0.001
4 11 4Pdz2 0.01195 0.00251 0.000 0.000 0.003
4 12 4Pdxz 0.00947 0.00197 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01169 0.00263 -0.000 -0.000 0.003
4 Total 7.03119 0.07671 0.000 0.000 -0.077
5 1 4s 1.87248 0.01143 -0.000 0.000 -0.011
5 2 4s 0.04296 0.00503 0.000 -0.000 0.005
5 3 4py 1.39574 0.07723 0.000 0.000 -0.077
5 4 4pz 1.70222 0.01997 -0.005 -0.000 -0.019
5 5 4px 1.80608 0.02775 0.004 0.000 0.027
5 6 4py 0.14504 0.00469 -0.000 -0.000 0.005
5 7 4pz 0.01370 0.00800 0.001 0.000 -0.008
5 8 4px -0.00302 0.01063 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01146 0.00267 -0.000 0.000 0.003
5 10 4Pdyz 0.00979 0.00228 -0.000 -0.000 0.002
5 11 4Pdz2 0.01208 0.00252 -0.000 -0.000 0.003
5 12 4Pdxz 0.00879 0.00113 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01277 0.00252 0.000 -0.000 0.003
5 Total 7.03010 0.07821 -0.001 0.000 -0.078
6 1 4s 1.87248 0.01143 0.000 -0.000 -0.011
6 2 4s 0.04296 0.00503 -0.000 0.000 0.005
6 3 4py 1.70530 0.00417 0.000 0.004 0.001
6 4 4pz 1.70222 0.01997 0.003 -0.004 -0.019
6 5 4px 1.49653 0.05116 -0.002 0.000 -0.051
6 6 4py 0.03284 0.00672 0.000 -0.001 -0.007
6 7 4pz 0.01370 0.00800 -0.001 0.001 -0.008
6 8 4px 0.10918 0.00093 0.001 -0.000 0.001
6 9 4Pdxy 0.01249 0.00256 -0.000 0.000 0.003
6 10 4Pdyz 0.00909 0.00142 0.000 -0.000 0.001
6 11 4Pdz2 0.01208 0.00252 0.000 -0.000 0.003
6 12 4Pdxz 0.00950 0.00199 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01174 0.00263 -0.000 0.000 0.003
6 Total 7.03010 0.07821 0.000 -0.000 -0.078
7 1 4s 1.87237 0.01143 0.000 0.000 -0.011
7 2 4s 0.04315 0.00506 -0.000 -0.000 0.005
7 3 4py 1.70169 0.00403 0.000 -0.004 0.001
7 4 4pz 1.70459 0.01837 0.003 0.004 -0.018
7 5 4px 1.50014 0.05123 -0.002 0.000 -0.051
7 6 4py 0.03445 0.00653 0.000 0.001 -0.006
7 7 4pz 0.01333 0.00800 -0.001 -0.001 -0.008
7 8 4px 0.10699 0.00126 0.001 0.000 0.001
7 9 4Pdxy 0.01244 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00893 0.00141 0.000 0.000 0.001
7 11 4Pdz2 0.01195 0.00251 0.000 0.000 0.003
7 12 4Pdxz 0.00947 0.00197 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01169 0.00263 -0.000 -0.000 0.003
7 Total 7.03119 0.07671 0.000 0.000 -0.077
8 1 4s 1.87248 0.01143 -0.000 0.000 -0.011
8 2 4s 0.04295 0.00503 0.000 -0.000 0.005
8 3 4py 1.39577 0.07724 0.000 0.000 -0.077
8 4 4pz 1.70225 0.01997 -0.005 -0.000 -0.019
8 5 4px 1.80608 0.02774 0.004 0.000 0.027
8 6 4py 0.14502 0.00469 -0.000 -0.000 0.005
8 7 4pz 0.01369 0.00800 0.001 0.000 -0.008
8 8 4px -0.00303 0.01062 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01146 0.00267 -0.000 0.000 0.003
8 10 4Pdyz 0.00979 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01208 0.00252 -0.000 -0.000 0.003
8 12 4Pdxz 0.00879 0.00113 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01277 0.00252 0.000 -0.000 0.003
8 Total 7.03011 0.07822 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00339 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 34
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433203 0.000000 0.000000
-3.216601 5.571317 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433203 6.433203 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.2226
<dSpData1D:S at geom step 34
<sparsity:sparsity for geom step 34
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 35
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 34
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00029 -0.00051 6.00336 } 6.00336
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.835 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.194689 -3933.193151 -3933.193151 0.001333 -4.711412 0.009078
spin moment: {S} , |S| = { -0.00030 -0.00052 6.00339 } 6.00339
scf: 2 -3933.193087 -3933.193130 -3933.193130 0.000328 -4.709746 0.016822
spin moment: {S} , |S| = { -0.00030 -0.00053 6.00339 } 6.00339
scf: 3 -3933.193143 -3933.193162 -3933.193162 0.000212 -4.710640 0.000836
spin moment: {S} , |S| = { -0.00030 -0.00052 6.00339 } 6.00339
scf: 4 -3933.193164 -3933.193162 -3933.193162 0.000010 -4.710611 0.000369
spin moment: {S} , |S| = { -0.00030 -0.00052 6.00339 } 6.00339
scf: 5 -3933.193162 -3933.193162 -3933.193162 0.000019 -4.710522 0.000108
spin moment: {S} , |S| = { -0.00031 -0.00053 6.00339 } 6.00339
scf: 6 -3933.193162 -3933.193162 -3933.193162 0.000008 -4.710496 0.000049
spin moment: {S} , |S| = { -0.00031 -0.00054 6.00339 } 6.00339
scf: 7 -3933.193162 -3933.193162 -3933.193162 0.000001 -4.710495 0.000029
spin moment: {S} , |S| = { -0.00031 -0.00054 6.00339 } 6.00339
scf: 8 -3933.193162 -3933.193162 -3933.193162 0.000003 -4.710496 0.000016
spin moment: {S} , |S| = { -0.00032 -0.00055 6.00339 } 6.00339
scf: 9 -3933.193162 -3933.193162 -3933.193162 0.000002 -4.710497 0.000038
spin moment: {S} , |S| = { -0.00032 -0.00056 6.00339 } 6.00339
scf: 10 -3933.193161 -3933.193162 -3933.193162 0.000001 -4.710497 0.000004
spin moment: {S} , |S| = { -0.00032 -0.00056 6.00339 } 6.00339
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010378
max |H_out - H_in| (eV) : 0.0000035633
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1932
spin moment: {S} , |S| = { -0.00032 -0.00056 6.00339 } 6.00339
siesta: Atomic forces (eV/Ang):
1 -0.011704 0.006757 -0.000000
2 0.018240 -0.010531 -0.000000
3 0.020547 0.061943 -0.049929
4 -0.047119 -0.081408 -0.025885
5 0.043201 0.048930 -0.050031
6 -0.020774 -0.061878 0.050031
7 0.046942 0.081510 0.025885
8 -0.043371 -0.048766 0.049929
----------------------------------------
Tot 0.005963 -0.003443 -0.000000
----------------------------------------
Max 0.081510
Res 0.044108 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.081510 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.37 -0.05 -0.59 0.13 0.07 0.28
(Free)E + p*V (eV/cell) -3932.9674
Target enthalpy (eV/cell) -3933.1932
siesta: Stress tensor (static) (eV/Ang**3):
-0.000231 0.000172 0.000045
0.000172 -0.000033 0.000079
0.000045 0.000079 -0.000367
siesta: Pressure (static): 0.33647092 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000231 0.000172 0.000045
0.000172 -0.000033 0.000079
0.000045 0.000079 -0.000367
siesta: Pressure (total): 0.33647092 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26279 0.03123 -0.000 -0.000 0.031
1 2 4s 0.85115 0.04337 0.000 0.000 0.043
1 3 4py 0.21256 0.03238 -0.000 -0.000 0.032
1 4 4pz 0.21655 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21228 0.03224 0.000 -0.000 0.032
1 6 3dxy 1.12383 0.68212 0.008 -0.000 0.682
1 7 3dyz 1.02003 0.41232 -0.009 -0.000 0.412
1 8 3dz2 1.19369 0.93637 -0.000 -0.000 0.936
1 9 3dxz 1.01923 0.41291 0.009 -0.000 0.413
1 10 3dx2-y2 1.12210 0.68056 -0.008 -0.000 0.681
1 11 3dxy -0.16242 0.01986 -0.004 0.000 -0.019
1 12 3dyz -0.18222 0.00523 0.004 -0.000 0.003
1 13 3dz2 -0.11315 0.02266 -0.000 -0.000 -0.023
1 14 3dxz -0.18060 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.16170 0.01975 0.004 0.000 -0.019
1 Total 5.90855 3.23480 -0.000 -0.000 3.235
2 1 4s -0.26280 0.03123 -0.000 -0.000 0.031
2 2 4s 0.85116 0.04337 0.000 0.000 0.043
2 3 4py 0.21256 0.03238 -0.000 -0.000 0.032
2 4 4pz 0.21655 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21228 0.03224 0.000 -0.000 0.032
2 6 3dxy 1.12383 0.68213 0.008 -0.000 0.682
2 7 3dyz 1.02003 0.41232 -0.009 -0.000 0.412
2 8 3dz2 1.19369 0.93637 0.000 0.000 0.936
2 9 3dxz 1.01923 0.41291 0.009 -0.000 0.413
2 10 3dx2-y2 1.12210 0.68056 -0.008 -0.000 0.681
2 11 3dxy -0.16242 0.01986 -0.004 0.000 -0.019
2 12 3dyz -0.18222 0.00523 0.004 -0.000 0.003
2 13 3dz2 -0.11315 0.02266 -0.000 -0.000 -0.023
2 14 3dxz -0.18060 0.00559 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.16170 0.01975 0.004 0.000 -0.019
2 Total 5.90856 3.23479 -0.000 -0.000 3.235
----------------------------------------------------------------
Total 11.81711 6.46958 -0.000 -0.001 6.470
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87251 0.01143 0.000 -0.000 -0.011
3 2 4s 0.04294 0.00503 -0.000 0.000 0.005
3 3 4py 1.70594 0.00419 0.000 0.004 0.001
3 4 4pz 1.70243 0.02011 0.003 -0.004 -0.019
3 5 4px 1.49683 0.05134 -0.002 0.000 -0.051
3 6 4py 0.03257 0.00672 0.000 -0.001 -0.007
3 7 4pz 0.01352 0.00796 -0.001 0.001 -0.008
3 8 4px 0.10890 0.00099 0.001 -0.000 0.001
3 9 4Pdxy 0.01247 0.00255 -0.000 0.000 0.003
3 10 4Pdyz 0.00908 0.00142 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00251 0.000 -0.000 0.003
3 12 4Pdxz 0.00949 0.00198 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01173 0.00263 -0.000 0.000 0.003
3 Total 7.03046 0.07838 0.000 -0.000 -0.078
4 1 4s 1.87225 0.01141 0.000 0.000 -0.011
4 2 4s 0.04320 0.00505 -0.000 -0.000 0.005
4 3 4py 1.70117 0.00407 0.000 -0.004 0.001
4 4 4pz 1.70369 0.01831 0.003 0.004 -0.018
4 5 4px 1.49939 0.05101 -0.002 0.000 -0.051
4 6 4py 0.03486 0.00660 0.000 0.001 -0.007
4 7 4pz 0.01382 0.00806 -0.001 -0.001 -0.008
4 8 4px 0.10752 0.00117 0.001 0.000 0.001
4 9 4Pdxy 0.01248 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00895 0.00142 0.000 0.000 0.001
4 11 4Pdz2 0.01199 0.00253 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00198 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01172 0.00264 -0.000 -0.000 0.003
4 Total 7.03053 0.07635 0.000 0.000 -0.076
5 1 4s 1.87251 0.01143 -0.000 0.000 -0.011
5 2 4s 0.04295 0.00503 0.000 -0.000 0.005
5 3 4py 1.39620 0.07732 0.000 0.000 -0.077
5 4 4pz 1.70240 0.02012 -0.005 -0.000 -0.019
5 5 4px 1.80655 0.02777 0.004 0.000 0.027
5 6 4py 0.14472 0.00475 -0.000 -0.000 0.005
5 7 4pz 0.01353 0.00796 0.001 0.000 -0.008
5 8 4px -0.00323 0.01061 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01145 0.00267 -0.000 0.000 0.003
5 10 4Pdyz 0.00979 0.00227 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00251 -0.000 -0.000 0.003
5 12 4Pdxz 0.00878 0.00113 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01276 0.00251 0.000 -0.000 0.003
5 Total 7.03045 0.07837 -0.001 0.000 -0.078
6 1 4s 1.87251 0.01143 0.000 -0.000 -0.011
6 2 4s 0.04295 0.00503 -0.000 0.000 0.005
6 3 4py 1.70595 0.00420 0.000 0.004 0.001
6 4 4pz 1.70240 0.02012 0.003 -0.004 -0.019
6 5 4px 1.49680 0.05133 -0.002 0.000 -0.051
6 6 4py 0.03257 0.00672 0.000 -0.001 -0.007
6 7 4pz 0.01353 0.00796 -0.001 0.001 -0.008
6 8 4px 0.10891 0.00099 0.001 -0.000 0.001
6 9 4Pdxy 0.01247 0.00255 -0.000 0.000 0.003
6 10 4Pdyz 0.00908 0.00142 0.000 -0.000 0.001
6 11 4Pdz2 0.01207 0.00251 0.000 -0.000 0.003
6 12 4Pdxz 0.00949 0.00198 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01173 0.00263 -0.000 0.000 0.003
6 Total 7.03045 0.07837 0.000 -0.000 -0.078
7 1 4s 1.87225 0.01141 0.000 0.000 -0.011
7 2 4s 0.04320 0.00505 -0.000 -0.000 0.005
7 3 4py 1.70119 0.00407 0.000 -0.004 0.001
7 4 4pz 1.70369 0.01831 0.003 0.004 -0.018
7 5 4px 1.49937 0.05102 -0.002 0.000 -0.051
7 6 4py 0.03485 0.00660 0.000 0.001 -0.007
7 7 4pz 0.01382 0.00806 -0.001 -0.001 -0.008
7 8 4px 0.10753 0.00116 0.001 0.000 0.001
7 9 4Pdxy 0.01248 0.00254 -0.000 -0.000 0.003
7 10 4Pdyz 0.00895 0.00142 0.000 0.000 0.001
7 11 4Pdz2 0.01199 0.00253 0.000 0.000 0.003
7 12 4Pdxz 0.00948 0.00198 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01172 0.00264 -0.000 -0.000 0.003
7 Total 7.03053 0.07635 0.000 0.000 -0.076
8 1 4s 1.87251 0.01143 -0.000 0.000 -0.011
8 2 4s 0.04294 0.00503 0.000 -0.000 0.005
8 3 4py 1.39623 0.07733 0.000 0.000 -0.077
8 4 4pz 1.70243 0.02011 -0.005 -0.000 -0.019
8 5 4px 1.80654 0.02776 0.004 0.000 0.027
8 6 4py 0.14470 0.00475 -0.000 -0.000 0.005
8 7 4pz 0.01352 0.00796 0.001 0.000 -0.008
8 8 4px -0.00323 0.01061 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01144 0.00267 -0.000 0.000 0.003
8 10 4Pdyz 0.00979 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00251 -0.000 -0.000 0.003
8 12 4Pdxz 0.00878 0.00113 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01276 0.00251 0.000 -0.000 0.003
8 Total 7.03046 0.07838 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00339 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 35
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433199 0.000000 0.000000
-3.216600 5.571314 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433199 6.433199 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.2215
<dSpData1D:S at geom step 35
<sparsity:sparsity for geom step 35
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 36
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 35
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00032 -0.00056 6.00336 } 6.00336
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.837 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.195189 -3933.193691 -3933.193691 0.001335 -4.710447 0.009067
spin moment: {S} , |S| = { -0.00033 -0.00057 6.00339 } 6.00339
scf: 2 -3933.193629 -3933.193670 -3933.193670 0.000328 -4.708810 0.016785
spin moment: {S} , |S| = { -0.00033 -0.00058 6.00339 } 6.00339
scf: 3 -3933.193682 -3933.193702 -3933.193702 0.000212 -4.710195 0.000857
spin moment: {S} , |S| = { -0.00033 -0.00057 6.00339 } 6.00339
scf: 4 -3933.193705 -3933.193702 -3933.193702 0.000011 -4.710165 0.000369
spin moment: {S} , |S| = { -0.00033 -0.00057 6.00339 } 6.00339
scf: 5 -3933.193703 -3933.193702 -3933.193702 0.000019 -4.710076 0.000108
spin moment: {S} , |S| = { -0.00034 -0.00058 6.00339 } 6.00339
scf: 6 -3933.193703 -3933.193702 -3933.193702 0.000008 -4.710050 0.000050
spin moment: {S} , |S| = { -0.00034 -0.00059 6.00339 } 6.00339
scf: 7 -3933.193702 -3933.193702 -3933.193702 0.000001 -4.710050 0.000030
spin moment: {S} , |S| = { -0.00034 -0.00059 6.00339 } 6.00339
scf: 8 -3933.193702 -3933.193702 -3933.193702 0.000003 -4.710051 0.000016
spin moment: {S} , |S| = { -0.00034 -0.00060 6.00339 } 6.00339
scf: 9 -3933.193703 -3933.193702 -3933.193702 0.000002 -4.710052 0.000037
spin moment: {S} , |S| = { -0.00035 -0.00061 6.00339 } 6.00339
scf: 10 -3933.193702 -3933.193702 -3933.193702 0.000001 -4.710052 0.000003
spin moment: {S} , |S| = { -0.00035 -0.00061 6.00339 } 6.00339
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010323
max |H_out - H_in| (eV) : 0.0000033781
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1937
spin moment: {S} , |S| = { -0.00035 -0.00061 6.00339 } 6.00339
siesta: Atomic forces (eV/Ang):
1 0.008558 -0.004941 -0.000000
2 0.008350 -0.004821 -0.000000
3 0.017892 0.060185 -0.045142
4 -0.043713 -0.075487 -0.030006
5 0.043005 0.045751 -0.045236
6 -0.018119 -0.060119 0.045236
7 0.043517 0.075600 0.030006
8 -0.043176 -0.045587 0.045142
----------------------------------------
Tot 0.016314 -0.009419 -0.000001
----------------------------------------
Max 0.075600
Res 0.041406 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.075600 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.38 -0.05 -0.56 0.13 0.08 0.28
(Free)E + p*V (eV/cell) -3932.9702
Target enthalpy (eV/cell) -3933.1937
siesta: Stress tensor (static) (eV/Ang**3):
-0.000238 0.000176 0.000047
0.000176 -0.000034 0.000081
0.000047 0.000081 -0.000352
siesta: Pressure (static): 0.33310879 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000238 0.000176 0.000047
0.000176 -0.000034 0.000081
0.000047 0.000081 -0.000352
siesta: Pressure (total): 0.33310879 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26296 0.03129 -0.000 -0.000 0.031
1 2 4s 0.85128 0.04330 0.000 0.000 0.043
1 3 4py 0.21260 0.03237 -0.000 -0.000 0.032
1 4 4pz 0.21663 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21216 0.03223 0.000 -0.000 0.032
1 6 3dxy 1.12377 0.68229 0.008 -0.000 0.682
1 7 3dyz 1.02013 0.41217 -0.009 -0.000 0.412
1 8 3dz2 1.19381 0.93647 -0.000 -0.000 0.936
1 9 3dxz 1.01920 0.41273 0.009 -0.000 0.413
1 10 3dx2-y2 1.12199 0.68067 -0.008 -0.000 0.681
1 11 3dxy -0.16234 0.01987 -0.004 0.000 -0.019
1 12 3dyz -0.18232 0.00525 0.004 -0.000 0.003
1 13 3dz2 -0.11326 0.02275 -0.000 -0.000 -0.023
1 14 3dxz -0.18063 0.00557 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.16154 0.01970 0.004 0.000 -0.019
1 Total 5.90852 3.23475 -0.000 -0.000 3.235
2 1 4s -0.26296 0.03129 -0.000 -0.000 0.031
2 2 4s 0.85129 0.04330 0.000 0.000 0.043
2 3 4py 0.21261 0.03237 -0.000 -0.000 0.032
2 4 4pz 0.21663 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21216 0.03223 0.000 -0.000 0.032
2 6 3dxy 1.12377 0.68229 0.008 -0.000 0.682
2 7 3dyz 1.02013 0.41217 -0.009 -0.000 0.412
2 8 3dz2 1.19381 0.93646 -0.000 -0.000 0.936
2 9 3dxz 1.01920 0.41273 0.009 -0.000 0.413
2 10 3dx2-y2 1.12199 0.68067 -0.008 -0.000 0.681
2 11 3dxy -0.16234 0.01987 -0.004 0.000 -0.019
2 12 3dyz -0.18232 0.00525 0.004 -0.000 0.003
2 13 3dz2 -0.11326 0.02275 -0.000 -0.000 -0.023
2 14 3dxz -0.18063 0.00557 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.16154 0.01970 0.004 0.000 -0.019
2 Total 5.90852 3.23474 -0.000 -0.000 3.235
----------------------------------------------------------------
Total 11.81704 6.46949 -0.000 -0.001 6.469
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87254 0.01144 0.000 -0.000 -0.011
3 2 4s 0.04293 0.00504 -0.000 0.000 0.005
3 3 4py 1.70658 0.00423 0.000 0.004 0.001
3 4 4pz 1.70261 0.02026 0.003 -0.004 -0.020
3 5 4px 1.49710 0.05151 -0.002 0.000 -0.051
3 6 4py 0.03231 0.00672 0.000 -0.001 -0.007
3 7 4pz 0.01335 0.00793 -0.001 0.001 -0.008
3 8 4px 0.10863 0.00105 0.001 -0.000 0.001
3 9 4Pdxy 0.01246 0.00254 -0.000 0.000 0.003
3 10 4Pdyz 0.00907 0.00142 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00250 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00198 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01171 0.00262 -0.000 0.000 0.003
3 Total 7.03081 0.07853 0.000 -0.000 -0.079
4 1 4s 1.87213 0.01139 0.000 0.000 -0.011
4 2 4s 0.04326 0.00504 -0.000 -0.000 0.005
4 3 4py 1.70066 0.00413 0.000 -0.004 0.001
4 4 4pz 1.70280 0.01824 0.003 0.004 -0.017
4 5 4px 1.49862 0.05080 -0.002 0.000 -0.051
4 6 4py 0.03526 0.00668 0.000 0.001 -0.007
4 7 4pz 0.01432 0.00811 -0.001 -0.001 -0.008
4 8 4px 0.10807 0.00107 0.001 0.000 0.001
4 9 4Pdxy 0.01251 0.00255 -0.000 -0.000 0.003
4 10 4Pdyz 0.00896 0.00143 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00254 0.000 0.000 0.003
4 12 4Pdxz 0.00950 0.00199 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01175 0.00266 -0.000 -0.000 0.003
4 Total 7.02988 0.07600 0.000 0.000 -0.076
5 1 4s 1.87254 0.01144 -0.000 0.000 -0.011
5 2 4s 0.04294 0.00504 0.000 -0.000 0.005
5 3 4py 1.39665 0.07742 0.000 0.000 -0.077
5 4 4pz 1.70258 0.02027 -0.005 -0.000 -0.020
5 5 4px 1.80701 0.02778 0.004 0.000 0.027
5 6 4py 0.14439 0.00481 -0.000 -0.000 0.005
5 7 4pz 0.01336 0.00793 0.001 0.000 -0.008
5 8 4px -0.00343 0.01060 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01143 0.00266 -0.000 0.000 0.003
5 10 4Pdyz 0.00978 0.00227 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00250 -0.000 -0.000 0.002
5 12 4Pdxz 0.00876 0.00113 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01274 0.00250 0.000 -0.000 0.002
5 Total 7.03080 0.07852 -0.001 0.000 -0.079
6 1 4s 1.87254 0.01144 0.000 -0.000 -0.011
6 2 4s 0.04294 0.00504 -0.000 0.000 0.005
6 3 4py 1.70659 0.00423 0.000 0.004 0.001
6 4 4pz 1.70258 0.02027 0.003 -0.004 -0.020
6 5 4px 1.49707 0.05150 -0.002 0.000 -0.051
6 6 4py 0.03231 0.00672 0.000 -0.001 -0.007
6 7 4pz 0.01336 0.00793 -0.001 0.001 -0.008
6 8 4px 0.10865 0.00105 0.001 -0.000 0.001
6 9 4Pdxy 0.01246 0.00254 -0.000 0.000 0.003
6 10 4Pdyz 0.00907 0.00142 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00250 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00198 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01171 0.00262 -0.000 0.000 0.003
6 Total 7.03080 0.07852 0.000 -0.000 -0.079
7 1 4s 1.87213 0.01139 0.000 0.000 -0.011
7 2 4s 0.04326 0.00504 -0.000 -0.000 0.005
7 3 4py 1.70068 0.00413 0.000 -0.004 0.001
7 4 4pz 1.70280 0.01824 0.003 0.004 -0.017
7 5 4px 1.49861 0.05080 -0.002 0.000 -0.051
7 6 4py 0.03526 0.00668 0.000 0.001 -0.007
7 7 4pz 0.01432 0.00811 -0.001 -0.001 -0.008
7 8 4px 0.10807 0.00107 0.001 0.000 0.001
7 9 4Pdxy 0.01251 0.00255 -0.000 -0.000 0.003
7 10 4Pdyz 0.00896 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00254 0.000 0.000 0.003
7 12 4Pdxz 0.00950 0.00199 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01175 0.00266 -0.000 -0.000 0.003
7 Total 7.02988 0.07600 0.000 0.000 -0.076
8 1 4s 1.87254 0.01144 -0.000 0.000 -0.011
8 2 4s 0.04293 0.00504 0.000 -0.000 0.005
8 3 4py 1.39668 0.07742 0.000 0.000 -0.077
8 4 4pz 1.70261 0.02026 -0.005 -0.000 -0.020
8 5 4px 1.80700 0.02777 0.004 0.000 0.027
8 6 4py 0.14437 0.00481 -0.000 -0.000 0.005
8 7 4pz 0.01335 0.00793 0.001 0.000 -0.008
8 8 4px -0.00344 0.01060 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01143 0.00266 -0.000 0.000 0.003
8 10 4Pdyz 0.00978 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00250 -0.000 -0.000 0.002
8 12 4Pdxz 0.00876 0.00113 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01274 0.00250 0.000 -0.000 0.002
8 Total 7.03081 0.07853 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00339 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 36
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433196 0.000000 0.000000
-3.216598 5.571311 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433196 6.433196 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.2203
<dSpData1D:S at geom step 36
<sparsity:sparsity for geom step 36
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 37
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 36
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00035 -0.00061 6.00336 } 6.00336
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.838 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.195617 -3933.194160 -3933.194160 0.001338 -4.710133 0.009055
spin moment: {S} , |S| = { -0.00035 -0.00061 6.00339 } 6.00339
scf: 2 -3933.194098 -3933.194139 -3933.194139 0.000327 -4.708526 0.016748
spin moment: {S} , |S| = { -0.00036 -0.00062 6.00339 } 6.00339
scf: 3 -3933.194149 -3933.194171 -3933.194171 0.000212 -4.709385 0.000877
spin moment: {S} , |S| = { -0.00036 -0.00062 6.00339 } 6.00339
scf: 4 -3933.194173 -3933.194171 -3933.194171 0.000011 -4.709355 0.000369
spin moment: {S} , |S| = { -0.00036 -0.00062 6.00339 } 6.00339
scf: 5 -3933.194171 -3933.194171 -3933.194171 0.000019 -4.709266 0.000108
spin moment: {S} , |S| = { -0.00036 -0.00063 6.00339 } 6.00339
scf: 6 -3933.194171 -3933.194171 -3933.194171 0.000008 -4.709241 0.000051
spin moment: {S} , |S| = { -0.00036 -0.00063 6.00339 } 6.00339
scf: 7 -3933.194171 -3933.194171 -3933.194171 0.000001 -4.709240 0.000030
spin moment: {S} , |S| = { -0.00037 -0.00063 6.00339 } 6.00339
scf: 8 -3933.194171 -3933.194171 -3933.194171 0.000003 -4.709241 0.000015
spin moment: {S} , |S| = { -0.00037 -0.00064 6.00339 } 6.00339
scf: 9 -3933.194171 -3933.194171 -3933.194171 0.000002 -4.709242 0.000037
spin moment: {S} , |S| = { -0.00037 -0.00065 6.00339 } 6.00339
scf: 10 -3933.194170 -3933.194171 -3933.194171 0.000001 -4.709242 0.000003
spin moment: {S} , |S| = { -0.00038 -0.00065 6.00339 } 6.00339
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010269
max |H_out - H_in| (eV) : 0.0000030700
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1942
spin moment: {S} , |S| = { -0.00038 -0.00065 6.00339 } 6.00339
siesta: Atomic forces (eV/Ang):
1 0.026066 -0.015049 -0.000000
2 -0.002770 0.001599 -0.000000
3 0.015262 0.058438 -0.040372
4 -0.040299 -0.069551 -0.034168
5 0.042800 0.042598 -0.040459
6 -0.015491 -0.058364 0.040459
7 0.040084 0.069676 0.034168
8 -0.042978 -0.042437 0.040372
----------------------------------------
Tot 0.022674 -0.013091 -0.000001
----------------------------------------
Max 0.069676
Res 0.039421 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.069676 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.39 -0.06 -0.54 0.13 0.08 0.29
(Free)E + p*V (eV/cell) -3932.9728
Target enthalpy (eV/cell) -3933.1942
siesta: Stress tensor (static) (eV/Ang**3):
-0.000244 0.000181 0.000049
0.000181 -0.000036 0.000084
0.000049 0.000084 -0.000338
siesta: Pressure (static): 0.32988429 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000244 0.000181 0.000049
0.000181 -0.000036 0.000084
0.000049 0.000084 -0.000338
siesta: Pressure (total): 0.32988429 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26312 0.03136 -0.000 -0.000 0.031
1 2 4s 0.85140 0.04323 0.000 0.000 0.043
1 3 4py 0.21265 0.03237 -0.000 -0.000 0.032
1 4 4pz 0.21671 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21204 0.03222 0.000 -0.000 0.032
1 6 3dxy 1.12371 0.68246 0.008 -0.000 0.682
1 7 3dyz 1.02022 0.41202 -0.009 -0.000 0.412
1 8 3dz2 1.19393 0.93656 -0.000 -0.000 0.937
1 9 3dxz 1.01916 0.41254 0.009 -0.000 0.412
1 10 3dx2-y2 1.12187 0.68078 -0.008 -0.000 0.681
1 11 3dxy -0.16226 0.01988 -0.004 0.000 -0.019
1 12 3dyz -0.18242 0.00527 0.004 -0.000 0.003
1 13 3dz2 -0.11337 0.02285 -0.000 -0.000 -0.023
1 14 3dxz -0.18066 0.00555 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.16138 0.01965 0.004 0.000 -0.019
1 Total 5.90848 3.23470 -0.000 -0.000 3.235
2 1 4s -0.26313 0.03136 -0.000 -0.000 0.031
2 2 4s 0.85141 0.04323 0.000 0.000 0.043
2 3 4py 0.21265 0.03236 -0.000 -0.000 0.032
2 4 4pz 0.21671 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21204 0.03222 0.000 -0.000 0.032
2 6 3dxy 1.12371 0.68246 0.008 -0.000 0.682
2 7 3dyz 1.02022 0.41201 -0.009 -0.000 0.412
2 8 3dz2 1.19394 0.93656 -0.000 -0.000 0.937
2 9 3dxz 1.01916 0.41254 0.009 -0.000 0.412
2 10 3dx2-y2 1.12187 0.68078 -0.008 -0.000 0.681
2 11 3dxy -0.16226 0.01988 -0.004 0.000 -0.019
2 12 3dyz -0.18242 0.00526 0.004 -0.000 0.003
2 13 3dz2 -0.11338 0.02285 -0.000 -0.000 -0.023
2 14 3dxz -0.18066 0.00555 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.16138 0.01965 0.004 0.000 -0.019
2 Total 5.90848 3.23469 -0.000 -0.000 3.235
----------------------------------------------------------------
Total 11.81696 6.46939 -0.000 -0.001 6.469
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87257 0.01144 0.000 -0.000 -0.011
3 2 4s 0.04293 0.00504 -0.000 0.000 0.005
3 3 4py 1.70723 0.00426 0.000 0.004 0.002
3 4 4pz 1.70279 0.02041 0.003 -0.004 -0.020
3 5 4px 1.49737 0.05168 -0.002 0.000 -0.052
3 6 4py 0.03204 0.00673 0.000 -0.001 -0.007
3 7 4pz 0.01317 0.00790 -0.001 0.001 -0.008
3 8 4px 0.10837 0.00112 0.001 -0.000 0.001
3 9 4Pdxy 0.01244 0.00253 -0.000 0.000 0.003
3 10 4Pdyz 0.00905 0.00141 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00198 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01170 0.00262 -0.000 0.000 0.003
3 Total 7.03116 0.07869 0.000 -0.000 -0.079
4 1 4s 1.87200 0.01138 0.000 0.000 -0.011
4 2 4s 0.04331 0.00502 -0.000 -0.000 0.005
4 3 4py 1.70016 0.00420 0.000 -0.004 0.001
4 4 4pz 1.70191 0.01817 0.003 0.004 -0.017
4 5 4px 1.49786 0.05059 -0.002 0.000 -0.051
4 6 4py 0.03567 0.00675 0.000 0.001 -0.007
4 7 4pz 0.01482 0.00817 -0.001 -0.001 -0.008
4 8 4px 0.10861 0.00098 0.001 0.000 0.001
4 9 4Pdxy 0.01255 0.00257 -0.000 -0.000 0.003
4 10 4Pdyz 0.00898 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01208 0.00256 0.000 0.000 0.003
4 12 4Pdxz 0.00951 0.00200 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01177 0.00267 -0.000 -0.000 0.003
4 Total 7.02922 0.07564 0.000 0.000 -0.076
5 1 4s 1.87257 0.01144 -0.000 0.000 -0.011
5 2 4s 0.04293 0.00504 0.000 -0.000 0.005
5 3 4py 1.39710 0.07751 0.000 0.000 -0.078
5 4 4pz 1.70276 0.02041 -0.005 -0.000 -0.020
5 5 4px 1.80747 0.02780 0.004 0.000 0.027
5 6 4py 0.14406 0.00487 -0.000 -0.000 0.005
5 7 4pz 0.01319 0.00790 0.001 0.000 -0.008
5 8 4px -0.00364 0.01059 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01141 0.00266 -0.000 0.000 0.003
5 10 4Pdyz 0.00978 0.00226 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00875 0.00113 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01273 0.00249 0.000 0.000 0.002
5 Total 7.03115 0.07868 -0.001 0.000 -0.079
6 1 4s 1.87257 0.01144 0.000 -0.000 -0.011
6 2 4s 0.04293 0.00504 -0.000 0.000 0.005
6 3 4py 1.70723 0.00427 0.000 0.004 0.002
6 4 4pz 1.70276 0.02041 0.003 -0.004 -0.020
6 5 4px 1.49734 0.05167 -0.002 0.000 -0.052
6 6 4py 0.03204 0.00673 0.000 -0.001 -0.007
6 7 4pz 0.01319 0.00790 -0.001 0.001 -0.008
6 8 4px 0.10839 0.00111 0.001 -0.000 0.001
6 9 4Pdxy 0.01244 0.00253 -0.000 0.000 0.003
6 10 4Pdyz 0.00905 0.00141 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00198 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01170 0.00262 -0.000 0.000 0.003
6 Total 7.03115 0.07868 0.000 -0.000 -0.079
7 1 4s 1.87200 0.01138 0.000 0.000 -0.011
7 2 4s 0.04331 0.00502 -0.000 -0.000 0.005
7 3 4py 1.70017 0.00420 0.000 -0.004 0.001
7 4 4pz 1.70191 0.01817 0.003 0.004 -0.017
7 5 4px 1.49784 0.05059 -0.002 0.000 -0.051
7 6 4py 0.03566 0.00675 0.000 0.001 -0.007
7 7 4pz 0.01482 0.00817 -0.001 -0.001 -0.008
7 8 4px 0.10862 0.00098 0.001 0.000 0.001
7 9 4Pdxy 0.01255 0.00257 -0.000 -0.000 0.003
7 10 4Pdyz 0.00898 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01208 0.00256 0.000 0.000 0.003
7 12 4Pdxz 0.00951 0.00200 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01177 0.00267 -0.000 -0.000 0.003
7 Total 7.02922 0.07564 0.000 0.000 -0.076
8 1 4s 1.87257 0.01144 -0.000 0.000 -0.011
8 2 4s 0.04293 0.00504 0.000 -0.000 0.005
8 3 4py 1.39713 0.07751 0.000 0.000 -0.078
8 4 4pz 1.70279 0.02041 -0.005 -0.000 -0.020
8 5 4px 1.80746 0.02779 0.004 0.000 0.027
8 6 4py 0.14405 0.00487 -0.000 -0.000 0.005
8 7 4pz 0.01317 0.00790 0.001 0.000 -0.008
8 8 4px -0.00364 0.01059 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01141 0.00266 -0.000 0.000 0.003
8 10 4Pdyz 0.00978 0.00226 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00875 0.00113 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01273 0.00249 0.000 0.000 0.002
8 Total 7.03116 0.07869 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00339 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 37
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433193 0.000000 0.000000
-3.216596 5.571308 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433193 6.433193 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.2192
<dSpData1D:S at geom step 37
<sparsity:sparsity for geom step 37
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 38
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 37
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00037 -0.00065 6.00335 } 6.00335
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.840 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.195972 -3933.194555 -3933.194555 0.001340 -4.709416 0.009044
spin moment: {S} , |S| = { -0.00038 -0.00065 6.00339 } 6.00339
scf: 2 -3933.194495 -3933.194534 -3933.194534 0.000327 -4.707860 0.016711
spin moment: {S} , |S| = { -0.00038 -0.00066 6.00339 } 6.00339
scf: 3 -3933.194544 -3933.194566 -3933.194566 0.000212 -4.709196 0.000897
spin moment: {S} , |S| = { -0.00038 -0.00066 6.00339 } 6.00339
scf: 4 -3933.194569 -3933.194566 -3933.194566 0.000011 -4.709165 0.000368
spin moment: {S} , |S| = { -0.00038 -0.00066 6.00339 } 6.00339
scf: 5 -3933.194567 -3933.194566 -3933.194566 0.000019 -4.709077 0.000108
spin moment: {S} , |S| = { -0.00038 -0.00067 6.00339 } 6.00339
scf: 6 -3933.194566 -3933.194566 -3933.194566 0.000008 -4.708543 0.000052
spin moment: {S} , |S| = { -0.00039 -0.00067 6.00339 } 6.00339
scf: 7 -3933.194566 -3933.194566 -3933.194566 0.000001 -4.708543 0.000030
spin moment: {S} , |S| = { -0.00039 -0.00067 6.00339 } 6.00339
scf: 8 -3933.194566 -3933.194566 -3933.194566 0.000003 -4.709051 0.000015
spin moment: {S} , |S| = { -0.00039 -0.00068 6.00339 } 6.00339
scf: 9 -3933.194566 -3933.194566 -3933.194566 0.000002 -4.708544 0.000037
spin moment: {S} , |S| = { -0.00040 -0.00069 6.00339 } 6.00339
scf: 10 -3933.194566 -3933.194566 -3933.194566 0.000001 -4.708544 0.000003
spin moment: {S} , |S| = { -0.00040 -0.00069 6.00339 } 6.00339
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010197
max |H_out - H_in| (eV) : 0.0000026338
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1946
spin moment: {S} , |S| = { -0.00040 -0.00069 6.00339 } 6.00339
siesta: Atomic forces (eV/Ang):
1 0.043692 -0.025226 -0.000000
2 -0.017401 0.010046 -0.000000
3 0.012656 0.056699 -0.035619
4 -0.036878 -0.063601 -0.038373
5 0.042595 0.039469 -0.035701
6 -0.012884 -0.056623 0.035701
7 0.036641 0.063738 0.038372
8 -0.042775 -0.039310 0.035618
----------------------------------------
Tot 0.025645 -0.014807 -0.000001
----------------------------------------
Max 0.063738
Res 0.038343 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.063738 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.40 -0.06 -0.52 0.14 0.08 0.30
(Free)E + p*V (eV/cell) -3932.9752
Target enthalpy (eV/cell) -3933.1946
siesta: Stress tensor (static) (eV/Ang**3):
-0.000251 0.000185 0.000050
0.000185 -0.000037 0.000087
0.000050 0.000087 -0.000324
siesta: Pressure (static): 0.32682700 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000251 0.000185 0.000050
0.000185 -0.000037 0.000087
0.000050 0.000087 -0.000324
siesta: Pressure (total): 0.32682700 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26329 0.03142 -0.000 -0.000 0.031
1 2 4s 0.85153 0.04316 0.000 0.000 0.043
1 3 4py 0.21269 0.03236 -0.000 -0.000 0.032
1 4 4pz 0.21679 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21192 0.03221 0.000 -0.000 0.032
1 6 3dxy 1.12365 0.68263 0.008 -0.000 0.683
1 7 3dyz 1.02031 0.41187 -0.009 -0.000 0.412
1 8 3dz2 1.19406 0.93665 -0.000 -0.000 0.937
1 9 3dxz 1.01912 0.41235 0.009 -0.000 0.412
1 10 3dx2-y2 1.12175 0.68089 -0.008 -0.000 0.681
1 11 3dxy -0.16218 0.01989 -0.004 0.000 -0.020
1 12 3dyz -0.18251 0.00528 0.004 -0.000 0.003
1 13 3dz2 -0.11349 0.02294 -0.000 -0.000 -0.023
1 14 3dxz -0.18068 0.00553 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.16122 0.01959 0.004 -0.000 -0.019
1 Total 5.90844 3.23465 -0.000 -0.000 3.235
2 1 4s -0.26330 0.03142 -0.000 -0.000 0.031
2 2 4s 0.85153 0.04316 0.000 0.000 0.043
2 3 4py 0.21269 0.03236 -0.000 -0.000 0.032
2 4 4pz 0.21679 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21192 0.03220 0.000 -0.000 0.032
2 6 3dxy 1.12365 0.68263 0.008 -0.000 0.683
2 7 3dyz 1.02031 0.41186 -0.009 -0.000 0.412
2 8 3dz2 1.19406 0.93665 -0.000 -0.000 0.937
2 9 3dxz 1.01912 0.41235 0.009 -0.000 0.412
2 10 3dx2-y2 1.12175 0.68089 -0.008 -0.000 0.681
2 11 3dxy -0.16218 0.01989 -0.004 0.000 -0.020
2 12 3dyz -0.18252 0.00528 0.004 -0.000 0.003
2 13 3dz2 -0.11349 0.02294 -0.000 -0.000 -0.023
2 14 3dxz -0.18069 0.00553 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.16122 0.01960 0.004 -0.000 -0.019
2 Total 5.90844 3.23464 -0.000 -0.000 3.235
----------------------------------------------------------------
Total 11.81688 6.46929 -0.000 -0.001 6.469
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87260 0.01144 0.000 -0.000 -0.011
3 2 4s 0.04292 0.00504 -0.000 0.000 0.005
3 3 4py 1.70787 0.00430 0.000 0.004 0.002
3 4 4pz 1.70296 0.02055 0.002 -0.004 -0.020
3 5 4px 1.49764 0.05185 -0.002 0.000 -0.052
3 6 4py 0.03177 0.00673 0.000 -0.001 -0.007
3 7 4pz 0.01300 0.00786 -0.001 0.001 -0.008
3 8 4px 0.10811 0.00118 0.001 -0.000 0.001
3 9 4Pdxy 0.01243 0.00252 -0.000 0.000 0.003
3 10 4Pdyz 0.00904 0.00141 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00197 -0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01168 0.00261 -0.000 0.000 0.003
3 Total 7.03151 0.07884 0.000 -0.000 -0.079
4 1 4s 1.87188 0.01136 0.000 0.000 -0.011
4 2 4s 0.04337 0.00501 -0.000 -0.000 0.005
4 3 4py 1.69965 0.00428 0.000 -0.004 0.002
4 4 4pz 1.70101 0.01811 0.003 0.004 -0.017
4 5 4px 1.49709 0.05037 -0.002 0.000 -0.050
4 6 4py 0.03607 0.00682 0.000 0.001 -0.007
4 7 4pz 0.01532 0.00823 -0.001 -0.001 -0.008
4 8 4px 0.10915 0.00089 0.001 0.000 0.001
4 9 4Pdxy 0.01258 0.00258 -0.000 -0.000 0.003
4 10 4Pdyz 0.00899 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01212 0.00258 0.000 0.000 0.003
4 12 4Pdxz 0.00952 0.00201 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01180 0.00269 -0.000 -0.000 0.003
4 Total 7.02856 0.07529 0.000 0.000 -0.075
5 1 4s 1.87260 0.01144 -0.000 0.000 -0.011
5 2 4s 0.04292 0.00504 0.000 -0.000 0.005
5 3 4py 1.39756 0.07760 0.000 0.000 -0.078
5 4 4pz 1.70294 0.02056 -0.005 -0.000 -0.020
5 5 4px 1.80793 0.02782 0.004 0.000 0.027
5 6 4py 0.14374 0.00493 -0.000 -0.000 0.005
5 7 4pz 0.01302 0.00786 0.001 0.000 -0.008
5 8 4px -0.00384 0.01058 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01140 0.00265 -0.000 0.000 0.003
5 10 4Pdyz 0.00977 0.00226 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00873 0.00113 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01271 0.00248 0.000 0.000 0.002
5 Total 7.03149 0.07883 -0.001 0.000 -0.079
6 1 4s 1.87260 0.01144 0.000 -0.000 -0.011
6 2 4s 0.04292 0.00504 -0.000 0.000 0.005
6 3 4py 1.70788 0.00430 0.000 0.004 0.002
6 4 4pz 1.70294 0.02056 0.002 -0.004 -0.020
6 5 4px 1.49761 0.05185 -0.002 0.000 -0.052
6 6 4py 0.03177 0.00673 0.000 -0.001 -0.007
6 7 4pz 0.01302 0.00786 -0.001 0.001 -0.008
6 8 4px 0.10812 0.00118 0.001 -0.000 0.001
6 9 4Pdxy 0.01243 0.00252 -0.000 0.000 0.003
6 10 4Pdyz 0.00904 0.00141 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00197 -0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01169 0.00261 -0.000 0.000 0.003
6 Total 7.03149 0.07883 0.000 -0.000 -0.079
7 1 4s 1.87188 0.01136 0.000 0.000 -0.011
7 2 4s 0.04337 0.00501 -0.000 -0.000 0.005
7 3 4py 1.69966 0.00428 0.000 -0.004 0.002
7 4 4pz 1.70101 0.01811 0.003 0.004 -0.017
7 5 4px 1.49707 0.05037 -0.002 0.000 -0.050
7 6 4py 0.03606 0.00682 0.000 0.001 -0.007
7 7 4pz 0.01532 0.00823 -0.001 -0.001 -0.008
7 8 4px 0.10916 0.00089 0.001 0.000 0.001
7 9 4Pdxy 0.01258 0.00258 -0.000 -0.000 0.003
7 10 4Pdyz 0.00899 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01212 0.00258 0.000 0.000 0.003
7 12 4Pdxz 0.00952 0.00201 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01180 0.00269 -0.000 -0.000 0.003
7 Total 7.02856 0.07529 0.000 0.000 -0.075
8 1 4s 1.87260 0.01144 -0.000 0.000 -0.011
8 2 4s 0.04292 0.00504 0.000 -0.000 0.005
8 3 4py 1.39759 0.07760 0.000 0.000 -0.078
8 4 4pz 1.70296 0.02055 -0.005 -0.000 -0.020
8 5 4px 1.80792 0.02780 0.004 0.000 0.027
8 6 4py 0.14372 0.00493 -0.000 -0.000 0.005
8 7 4pz 0.01300 0.00786 0.001 0.000 -0.008
8 8 4px -0.00384 0.01058 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01140 0.00265 -0.000 0.000 0.003
8 10 4Pdyz 0.00977 0.00226 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00873 0.00113 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01271 0.00248 0.000 0.000 0.002
8 Total 7.03151 0.07884 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00339 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 38
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433189 0.000000 0.000000
-3.216595 5.571305 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433189 6.433189 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.2181
<dSpData1D:S at geom step 38
<sparsity:sparsity for geom step 38
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 39
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 38
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00040 -0.00069 6.00335 } 6.00335
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.841 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.196246 -3933.194869 -3933.194869 0.001343 -4.708808 0.009033
spin moment: {S} , |S| = { -0.00040 -0.00069 6.00339 } 6.00339
scf: 2 -3933.194810 -3933.194848 -3933.194848 0.000327 -4.707282 0.016673
spin moment: {S} , |S| = { -0.00040 -0.00070 6.00339 } 6.00339
scf: 3 -3933.194856 -3933.194880 -3933.194880 0.000212 -4.708600 0.000917
spin moment: {S} , |S| = { -0.00040 -0.00069 6.00339 } 6.00339
scf: 4 -3933.194883 -3933.194880 -3933.194880 0.000012 -4.708569 0.000368
spin moment: {S} , |S| = { -0.00040 -0.00069 6.00339 } 6.00339
scf: 5 -3933.194881 -3933.194880 -3933.194880 0.000019 -4.708480 0.000108
spin moment: {S} , |S| = { -0.00040 -0.00070 6.00339 } 6.00339
scf: 6 -3933.194880 -3933.194880 -3933.194880 0.000008 -4.708455 0.000052
spin moment: {S} , |S| = { -0.00041 -0.00070 6.00339 } 6.00339
scf: 7 -3933.194880 -3933.194880 -3933.194880 0.000001 -4.708454 0.000030
spin moment: {S} , |S| = { -0.00041 -0.00070 6.00339 } 6.00339
scf: 8 -3933.194880 -3933.194880 -3933.194880 0.000003 -4.708455 0.000015
spin moment: {S} , |S| = { -0.00041 -0.00071 6.00339 } 6.00339
scf: 9 -3933.194880 -3933.194880 -3933.194880 0.000002 -4.708456 0.000037
spin moment: {S} , |S| = { -0.00041 -0.00072 6.00339 } 6.00339
scf: 10 -3933.194880 -3933.194880 -3933.194880 0.000001 -4.708456 0.000002
spin moment: {S} , |S| = { -0.00041 -0.00072 6.00339 } 6.00339
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010134
max |H_out - H_in| (eV) : 0.0000021948
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1949
spin moment: {S} , |S| = { -0.00041 -0.00072 6.00339 } 6.00339
siesta: Atomic forces (eV/Ang):
1 0.062690 -0.036194 -0.000000
2 -0.034768 0.020073 -0.000000
3 0.010071 0.054967 -0.030880
4 -0.033447 -0.057633 -0.042621
5 0.042385 0.036364 -0.030957
6 -0.010300 -0.054889 0.030957
7 0.033188 0.057782 0.042621
8 -0.042568 -0.036205 0.030880
----------------------------------------
Tot 0.027251 -0.015733 -0.000000
----------------------------------------
Max 0.062690
Res 0.038553 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.062690 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.41 -0.06 -0.50 0.14 0.08 0.30
(Free)E + p*V (eV/cell) -3932.9775
Target enthalpy (eV/cell) -3933.1949
siesta: Stress tensor (static) (eV/Ang**3):
-0.000258 0.000189 0.000052
0.000189 -0.000039 0.000090
0.000052 0.000090 -0.000310
siesta: Pressure (static): 0.32396241 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000258 0.000189 0.000052
0.000189 -0.000039 0.000090
0.000052 0.000090 -0.000310
siesta: Pressure (total): 0.32396241 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26346 0.03148 -0.000 -0.000 0.031
1 2 4s 0.85166 0.04309 0.000 0.000 0.043
1 3 4py 0.21273 0.03235 -0.000 -0.000 0.032
1 4 4pz 0.21687 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21180 0.03219 0.000 -0.000 0.032
1 6 3dxy 1.12359 0.68280 0.008 -0.000 0.683
1 7 3dyz 1.02040 0.41171 -0.009 -0.000 0.412
1 8 3dz2 1.19418 0.93675 -0.000 -0.000 0.937
1 9 3dxz 1.01907 0.41216 0.009 -0.000 0.412
1 10 3dx2-y2 1.12164 0.68100 -0.008 -0.000 0.681
1 11 3dxy -0.16210 0.01990 -0.004 0.000 -0.020
1 12 3dyz -0.18261 0.00530 0.004 -0.000 0.003
1 13 3dz2 -0.11360 0.02303 -0.000 -0.000 -0.023
1 14 3dxz -0.18071 0.00551 -0.004 0.000 0.004
1 15 3dx2-y2 -0.16106 0.01954 0.004 -0.000 -0.019
1 Total 5.90840 3.23459 -0.000 -0.000 3.235
2 1 4s -0.26346 0.03148 -0.000 -0.000 0.031
2 2 4s 0.85166 0.04309 0.000 0.000 0.043
2 3 4py 0.21274 0.03235 -0.000 -0.000 0.032
2 4 4pz 0.21687 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21180 0.03219 0.000 -0.000 0.032
2 6 3dxy 1.12359 0.68280 0.008 -0.000 0.683
2 7 3dyz 1.02040 0.41171 -0.009 -0.000 0.412
2 8 3dz2 1.19418 0.93674 -0.000 -0.000 0.937
2 9 3dxz 1.01907 0.41216 0.009 -0.000 0.412
2 10 3dx2-y2 1.12164 0.68100 -0.008 -0.000 0.681
2 11 3dxy -0.16210 0.01990 -0.004 0.000 -0.020
2 12 3dyz -0.18261 0.00530 0.004 -0.000 0.003
2 13 3dz2 -0.11360 0.02303 -0.000 -0.000 -0.023
2 14 3dxz -0.18071 0.00551 -0.004 0.000 0.004
2 15 3dx2-y2 -0.16106 0.01955 0.004 -0.000 -0.019
2 Total 5.90840 3.23459 -0.000 -0.000 3.235
----------------------------------------------------------------
Total 11.81680 6.46918 -0.000 -0.001 6.469
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87263 0.01144 0.000 -0.000 -0.011
3 2 4s 0.04291 0.00505 -0.000 0.000 0.005
3 3 4py 1.70851 0.00434 0.000 0.004 0.002
3 4 4pz 1.70314 0.02070 0.002 -0.004 -0.020
3 5 4px 1.49792 0.05202 -0.002 0.000 -0.052
3 6 4py 0.03150 0.00673 0.000 -0.001 -0.007
3 7 4pz 0.01283 0.00783 -0.001 0.001 -0.008
3 8 4px 0.10784 0.00125 0.001 -0.000 0.001
3 9 4Pdxy 0.01241 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00903 0.00141 0.000 -0.000 0.001
3 11 4Pdz2 0.01200 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00197 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01167 0.00261 -0.000 0.000 0.003
3 Total 7.03186 0.07899 0.000 -0.000 -0.079
4 1 4s 1.87176 0.01134 0.000 0.000 -0.011
4 2 4s 0.04343 0.00499 -0.000 -0.000 0.005
4 3 4py 1.69914 0.00437 0.000 -0.004 0.002
4 4 4pz 1.70011 0.01804 0.003 0.004 -0.017
4 5 4px 1.49632 0.05016 -0.002 0.000 -0.050
4 6 4py 0.03648 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01583 0.00828 -0.001 -0.001 -0.008
4 8 4px 0.10970 0.00081 0.001 0.000 0.001
4 9 4Pdxy 0.01261 0.00260 -0.000 -0.000 0.003
4 10 4Pdyz 0.00901 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01216 0.00259 0.000 0.000 0.003
4 12 4Pdxz 0.00953 0.00202 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01183 0.00270 -0.000 -0.000 0.003
4 Total 7.02790 0.07493 0.000 0.000 -0.075
5 1 4s 1.87263 0.01144 -0.000 0.000 -0.011
5 2 4s 0.04291 0.00505 0.000 -0.000 0.005
5 3 4py 1.39802 0.07769 0.000 0.000 -0.078
5 4 4pz 1.70311 0.02071 -0.005 -0.000 -0.020
5 5 4px 1.80839 0.02783 0.004 0.000 0.027
5 6 4py 0.14341 0.00498 -0.000 -0.000 0.005
5 7 4pz 0.01284 0.00783 0.001 0.000 -0.008
5 8 4px -0.00404 0.01057 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01138 0.00265 -0.000 0.000 0.003
5 10 4Pdyz 0.00977 0.00226 -0.000 -0.000 0.002
5 11 4Pdz2 0.01201 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00872 0.00113 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01270 0.00246 0.000 0.000 0.002
5 Total 7.03184 0.07898 -0.001 0.000 -0.079
6 1 4s 1.87263 0.01144 0.000 -0.000 -0.011
6 2 4s 0.04291 0.00505 -0.000 0.000 0.005
6 3 4py 1.70852 0.00434 0.000 0.004 0.002
6 4 4pz 1.70311 0.02071 0.002 -0.004 -0.020
6 5 4px 1.49789 0.05202 -0.002 0.000 -0.052
6 6 4py 0.03150 0.00673 0.000 -0.001 -0.007
6 7 4pz 0.01284 0.00783 -0.001 0.001 -0.008
6 8 4px 0.10786 0.00124 0.001 -0.000 0.001
6 9 4Pdxy 0.01241 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00903 0.00141 0.000 -0.000 0.001
6 11 4Pdz2 0.01201 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00197 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01167 0.00261 -0.000 0.000 0.003
6 Total 7.03184 0.07898 0.000 -0.000 -0.079
7 1 4s 1.87176 0.01134 0.000 0.000 -0.011
7 2 4s 0.04343 0.00499 -0.000 -0.000 0.005
7 3 4py 1.69915 0.00437 0.000 -0.004 0.002
7 4 4pz 1.70011 0.01804 0.003 0.004 -0.017
7 5 4px 1.49631 0.05016 -0.002 0.000 -0.050
7 6 4py 0.03647 0.00690 0.000 0.001 -0.007
7 7 4pz 0.01583 0.00828 -0.001 -0.001 -0.008
7 8 4px 0.10971 0.00081 0.001 0.000 0.001
7 9 4Pdxy 0.01261 0.00260 -0.000 -0.000 0.003
7 10 4Pdyz 0.00901 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01216 0.00259 0.000 0.000 0.003
7 12 4Pdxz 0.00953 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01183 0.00270 -0.000 -0.000 0.003
7 Total 7.02790 0.07493 0.000 0.000 -0.075
8 1 4s 1.87263 0.01144 -0.000 0.000 -0.011
8 2 4s 0.04291 0.00505 0.000 -0.000 0.005
8 3 4py 1.39805 0.07769 0.000 0.000 -0.078
8 4 4pz 1.70314 0.02070 -0.005 -0.000 -0.020
8 5 4px 1.80838 0.02782 0.004 0.000 0.027
8 6 4py 0.14339 0.00499 -0.000 -0.000 0.005
8 7 4pz 0.01283 0.00783 0.001 0.000 -0.008
8 8 4px -0.00405 0.01057 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01138 0.00265 -0.000 0.000 0.003
8 10 4Pdyz 0.00977 0.00226 -0.000 -0.000 0.002
8 11 4Pdz2 0.01200 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00872 0.00113 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00246 0.000 0.000 0.002
8 Total 7.03186 0.07899 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00339 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 39
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433186 0.000000 0.000000
-3.216593 5.571303 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433186 6.433186 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.2170
<dSpData1D:S at geom step 39
<sparsity:sparsity for geom step 39
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 40
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 39
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00041 -0.00072 6.00335 } 6.00335
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.843 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.196438 -3933.195101 -3933.195101 0.001346 -4.708345 0.009021
spin moment: {S} , |S| = { -0.00041 -0.00072 6.00339 } 6.00339
scf: 2 -3933.195043 -3933.195080 -3933.195080 0.000327 -4.706850 0.016636
spin moment: {S} , |S| = { -0.00042 -0.00072 6.00339 } 6.00339
scf: 3 -3933.195087 -3933.195112 -3933.195112 0.000213 -4.708149 0.000936
spin moment: {S} , |S| = { -0.00042 -0.00072 6.00339 } 6.00339
scf: 4 -3933.195115 -3933.195112 -3933.195112 0.000012 -4.708118 0.000368
spin moment: {S} , |S| = { -0.00042 -0.00072 6.00339 } 6.00339
scf: 5 -3933.195113 -3933.195112 -3933.195112 0.000019 -4.708030 0.000108
spin moment: {S} , |S| = { -0.00042 -0.00072 6.00339 } 6.00339
scf: 6 -3933.195113 -3933.195112 -3933.195112 0.000009 -4.708004 0.000053
spin moment: {S} , |S| = { -0.00042 -0.00073 6.00339 } 6.00339
scf: 7 -3933.195112 -3933.195112 -3933.195112 0.000001 -4.708003 0.000030
spin moment: {S} , |S| = { -0.00042 -0.00073 6.00339 } 6.00339
scf: 8 -3933.195112 -3933.195112 -3933.195112 0.000003 -4.708004 0.000015
spin moment: {S} , |S| = { -0.00042 -0.00073 6.00339 } 6.00339
scf: 9 -3933.195113 -3933.195112 -3933.195112 0.000002 -4.707497 0.000036
spin moment: {S} , |S| = { -0.00043 -0.00074 6.00339 } 6.00339
scf: 10 -3933.195112 -3933.195112 -3933.195112 0.000001 -4.708005 0.000002
spin moment: {S} , |S| = { -0.00043 -0.00074 6.00339 } 6.00339
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010066
max |H_out - H_in| (eV) : 0.0000017962
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1951
spin moment: {S} , |S| = { -0.00043 -0.00074 6.00339 } 6.00339
siesta: Atomic forces (eV/Ang):
1 0.081289 -0.046932 0.000000
2 -0.051603 0.029793 -0.000000
3 0.007509 0.053245 -0.026162
4 -0.030004 -0.051648 -0.046911
5 0.042170 0.033285 -0.026232
6 -0.007740 -0.053163 0.026232
7 0.029727 0.051808 0.046911
8 -0.042357 -0.033126 0.026161
----------------------------------------
Tot 0.028991 -0.016738 -0.000001
----------------------------------------
Max 0.081289
Res 0.039895 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.081289 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.42 -0.07 -0.47 0.15 0.09 0.31
(Free)E + p*V (eV/cell) -3932.9793
Target enthalpy (eV/cell) -3933.1951
siesta: Stress tensor (static) (eV/Ang**3):
-0.000265 0.000194 0.000054
0.000194 -0.000041 0.000094
0.000054 0.000094 -0.000296
siesta: Pressure (static): 0.32153440 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000265 0.000194 0.000054
0.000194 -0.000041 0.000094
0.000054 0.000094 -0.000296
siesta: Pressure (total): 0.32153440 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26363 0.03155 -0.000 -0.000 0.032
1 2 4s 0.85179 0.04302 0.000 0.000 0.043
1 3 4py 0.21278 0.03234 -0.000 -0.000 0.032
1 4 4pz 0.21695 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21168 0.03218 0.000 -0.000 0.032
1 6 3dxy 1.12353 0.68298 0.008 -0.000 0.683
1 7 3dyz 1.02048 0.41156 -0.009 -0.000 0.411
1 8 3dz2 1.19430 0.93684 -0.000 -0.000 0.937
1 9 3dxz 1.01901 0.41196 0.009 -0.000 0.412
1 10 3dx2-y2 1.12152 0.68111 -0.008 -0.000 0.681
1 11 3dxy -0.16202 0.01991 -0.004 0.000 -0.020
1 12 3dyz -0.18271 0.00532 0.004 -0.000 0.003
1 13 3dz2 -0.11372 0.02312 0.000 0.000 -0.023
1 14 3dxz -0.18072 0.00549 -0.004 0.000 0.004
1 15 3dx2-y2 -0.16089 0.01949 0.004 -0.000 -0.019
1 Total 5.90836 3.23453 -0.000 -0.000 3.235
2 1 4s -0.26363 0.03155 -0.000 -0.000 0.032
2 2 4s 0.85179 0.04302 0.000 0.000 0.043
2 3 4py 0.21278 0.03234 -0.000 -0.000 0.032
2 4 4pz 0.21695 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21168 0.03218 0.000 -0.000 0.032
2 6 3dxy 1.12353 0.68298 0.008 -0.000 0.683
2 7 3dyz 1.02048 0.41155 -0.009 -0.000 0.411
2 8 3dz2 1.19430 0.93684 -0.000 -0.000 0.937
2 9 3dxz 1.01901 0.41197 0.009 -0.000 0.412
2 10 3dx2-y2 1.12152 0.68111 -0.008 -0.000 0.681
2 11 3dxy -0.16202 0.01991 -0.004 0.000 -0.020
2 12 3dyz -0.18271 0.00532 0.004 -0.000 0.003
2 13 3dz2 -0.11371 0.02312 0.000 0.000 -0.023
2 14 3dxz -0.18073 0.00549 -0.004 0.000 0.004
2 15 3dx2-y2 -0.16090 0.01950 0.004 -0.000 -0.019
2 Total 5.90836 3.23453 -0.000 -0.000 3.235
----------------------------------------------------------------
Total 11.81672 6.46906 -0.000 -0.001 6.469
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87266 0.01145 0.000 -0.000 -0.011
3 2 4s 0.04290 0.00505 -0.000 0.000 0.005
3 3 4py 1.70916 0.00438 0.000 0.004 0.002
3 4 4pz 1.70332 0.02085 0.002 -0.004 -0.020
3 5 4px 1.49819 0.05219 -0.002 0.000 -0.052
3 6 4py 0.03123 0.00673 0.000 -0.001 -0.007
3 7 4pz 0.01266 0.00780 -0.001 0.001 -0.008
3 8 4px 0.10758 0.00131 0.000 -0.000 0.001
3 9 4Pdxy 0.01240 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00902 0.00141 0.000 -0.000 0.001
3 11 4Pdz2 0.01199 0.00246 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00196 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01166 0.00260 -0.000 0.000 0.003
3 Total 7.03221 0.07914 0.000 -0.000 -0.079
4 1 4s 1.87164 0.01133 0.000 0.000 -0.011
4 2 4s 0.04348 0.00498 -0.000 -0.000 0.005
4 3 4py 1.69863 0.00447 0.000 -0.004 0.002
4 4 4pz 1.69921 0.01797 0.003 0.004 -0.017
4 5 4px 1.49555 0.04994 -0.002 0.000 -0.050
4 6 4py 0.03688 0.00697 0.000 0.001 -0.007
4 7 4pz 0.01633 0.00834 -0.001 -0.001 -0.008
4 8 4px 0.11024 0.00073 0.001 0.000 0.001
4 9 4Pdxy 0.01265 0.00261 -0.000 -0.000 0.003
4 10 4Pdyz 0.00902 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01220 0.00261 0.000 0.000 0.003
4 12 4Pdxz 0.00955 0.00203 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01186 0.00272 -0.000 -0.000 0.003
4 Total 7.02724 0.07457 0.000 0.000 -0.075
5 1 4s 1.87266 0.01145 -0.000 0.000 -0.011
5 2 4s 0.04290 0.00505 0.000 -0.000 0.005
5 3 4py 1.39847 0.07777 0.000 0.000 -0.078
5 4 4pz 1.70329 0.02085 -0.005 -0.000 -0.020
5 5 4px 1.80885 0.02785 0.004 0.000 0.027
5 6 4py 0.14308 0.00504 -0.000 -0.000 0.005
5 7 4pz 0.01267 0.00780 0.001 0.000 -0.008
5 8 4px -0.00425 0.01056 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01137 0.00264 -0.000 0.000 0.003
5 10 4Pdyz 0.00976 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01199 0.00246 -0.000 -0.000 0.002
5 12 4Pdxz 0.00870 0.00112 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00245 0.000 0.000 0.002
5 Total 7.03219 0.07913 -0.001 0.000 -0.079
6 1 4s 1.87266 0.01145 0.000 -0.000 -0.011
6 2 4s 0.04290 0.00505 -0.000 0.000 0.005
6 3 4py 1.70917 0.00438 0.000 0.004 0.002
6 4 4pz 1.70329 0.02085 0.002 -0.004 -0.020
6 5 4px 1.49816 0.05219 -0.002 0.000 -0.052
6 6 4py 0.03124 0.00673 0.000 -0.001 -0.007
6 7 4pz 0.01267 0.00780 -0.001 0.001 -0.008
6 8 4px 0.10760 0.00131 0.000 -0.000 0.001
6 9 4Pdxy 0.01240 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00902 0.00141 0.000 -0.000 0.001
6 11 4Pdz2 0.01199 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00196 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01166 0.00260 -0.000 0.000 0.003
6 Total 7.03219 0.07913 0.000 -0.000 -0.079
7 1 4s 1.87164 0.01133 0.000 0.000 -0.011
7 2 4s 0.04348 0.00498 -0.000 -0.000 0.005
7 3 4py 1.69864 0.00447 0.000 -0.004 0.002
7 4 4pz 1.69921 0.01797 0.003 0.004 -0.017
7 5 4px 1.49554 0.04994 -0.002 0.000 -0.050
7 6 4py 0.03687 0.00697 0.000 0.001 -0.007
7 7 4pz 0.01633 0.00834 -0.001 -0.001 -0.008
7 8 4px 0.11025 0.00073 0.001 0.000 0.001
7 9 4Pdxy 0.01265 0.00261 -0.000 -0.000 0.003
7 10 4Pdyz 0.00902 0.00146 0.000 0.000 0.001
7 11 4Pdz2 0.01220 0.00261 0.000 0.000 0.003
7 12 4Pdxz 0.00955 0.00203 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01186 0.00272 -0.000 -0.000 0.003
7 Total 7.02724 0.07457 0.000 0.000 -0.075
8 1 4s 1.87266 0.01145 -0.000 0.000 -0.011
8 2 4s 0.04290 0.00505 0.000 -0.000 0.005
8 3 4py 1.39850 0.07778 0.000 0.000 -0.078
8 4 4pz 1.70332 0.02085 -0.005 -0.000 -0.020
8 5 4px 1.80884 0.02783 0.004 0.000 0.027
8 6 4py 0.14306 0.00505 -0.000 -0.000 0.005
8 7 4pz 0.01266 0.00780 0.001 0.000 -0.008
8 8 4px -0.00425 0.01056 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01137 0.00264 -0.000 0.000 0.003
8 10 4Pdyz 0.00976 0.00225 -0.000 -0.000 0.002
8 11 4Pdz2 0.01199 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00870 0.00112 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01268 0.00245 0.000 0.000 0.002
8 Total 7.03221 0.07914 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00339 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 40
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433183 0.000000 0.000000
-3.216591 5.571300 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433183 6.433183 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.2159
<dSpData1D:S at geom step 40
<sparsity:sparsity for geom step 40
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 41
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 40
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00043 -0.00074 6.00334 } 6.00334
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.844 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.196550 -3933.195253 -3933.195253 0.001348 -4.708029 0.009010
spin moment: {S} , |S| = { -0.00043 -0.00074 6.00339 } 6.00339
scf: 2 -3933.195196 -3933.195232 -3933.195232 0.000327 -4.706056 0.016597
spin moment: {S} , |S| = { -0.00043 -0.00074 6.00339 } 6.00339
scf: 3 -3933.195238 -3933.195264 -3933.195264 0.000213 -4.707337 0.000955
spin moment: {S} , |S| = { -0.00043 -0.00074 6.00339 } 6.00339
scf: 4 -3933.195267 -3933.195264 -3933.195264 0.000013 -4.707305 0.000367
spin moment: {S} , |S| = { -0.00043 -0.00074 6.00339 } 6.00339
scf: 5 -3933.195265 -3933.195264 -3933.195264 0.000019 -4.707217 0.000107
spin moment: {S} , |S| = { -0.00043 -0.00074 6.00339 } 6.00339
scf: 6 -3933.195265 -3933.195264 -3933.195264 0.000009 -4.707192 0.000053
spin moment: {S} , |S| = { -0.00043 -0.00075 6.00339 } 6.00339
scf: 7 -3933.195264 -3933.195264 -3933.195264 0.000001 -4.707191 0.000031
spin moment: {S} , |S| = { -0.00043 -0.00075 6.00339 } 6.00339
scf: 8 -3933.195264 -3933.195264 -3933.195264 0.000003 -4.707192 0.000015
spin moment: {S} , |S| = { -0.00043 -0.00075 6.00339 } 6.00339
scf: 9 -3933.195265 -3933.195264 -3933.195264 0.000002 -4.707193 0.000036
spin moment: {S} , |S| = { -0.00043 -0.00075 6.00339 } 6.00339
scf: 10 -3933.195264 -3933.195264 -3933.195264 0.000001 -4.707193 0.000001
spin moment: {S} , |S| = { -0.00043 -0.00075 6.00339 } 6.00339
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000009924
max |H_out - H_in| (eV) : 0.0000013815
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1953
spin moment: {S} , |S| = { -0.00043 -0.00075 6.00339 } 6.00339
siesta: Atomic forces (eV/Ang):
1 0.099281 -0.057320 0.000000
2 -0.068065 0.039297 -0.000000
3 0.004971 0.051533 -0.021460
4 -0.026553 -0.045650 -0.051242
5 0.041953 0.030232 -0.021524
6 -0.005205 -0.051448 0.021524
7 0.026257 0.045821 0.051241
8 -0.042143 -0.030072 0.021459
----------------------------------------
Tot 0.030497 -0.017607 -0.000001
----------------------------------------
Max 0.099281
Res 0.042183 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.099281 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.44 -0.07 -0.45 0.16 0.09 0.32
(Free)E + p*V (eV/cell) -3932.9811
Target enthalpy (eV/cell) -3933.1953
siesta: Stress tensor (static) (eV/Ang**3):
-0.000272 0.000198 0.000056
0.000198 -0.000043 0.000097
0.000056 0.000097 -0.000282
siesta: Pressure (static): 0.31919569 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000272 0.000198 0.000056
0.000198 -0.000043 0.000097
0.000056 0.000097 -0.000282
siesta: Pressure (total): 0.31919569 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26380 0.03161 -0.000 -0.000 0.032
1 2 4s 0.85192 0.04295 -0.000 -0.000 0.043
1 3 4py 0.21282 0.03234 -0.000 -0.000 0.032
1 4 4pz 0.21703 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21155 0.03217 0.000 -0.000 0.032
1 6 3dxy 1.12347 0.68315 0.008 -0.000 0.683
1 7 3dyz 1.02057 0.41140 -0.009 -0.000 0.411
1 8 3dz2 1.19443 0.93693 -0.000 -0.000 0.937
1 9 3dxz 1.01895 0.41177 0.009 -0.000 0.412
1 10 3dx2-y2 1.12140 0.68122 -0.008 -0.000 0.681
1 11 3dxy -0.16194 0.01992 -0.004 0.000 -0.020
1 12 3dyz -0.18280 0.00534 0.004 0.000 0.003
1 13 3dz2 -0.11383 0.02321 0.000 0.000 -0.023
1 14 3dxz -0.18074 0.00547 -0.004 0.000 0.004
1 15 3dx2-y2 -0.16073 0.01944 0.004 -0.000 -0.019
1 Total 5.90831 3.23447 -0.000 -0.000 3.234
2 1 4s -0.26380 0.03161 -0.000 -0.000 0.032
2 2 4s 0.85192 0.04295 -0.000 -0.000 0.043
2 3 4py 0.21282 0.03234 -0.000 -0.000 0.032
2 4 4pz 0.21703 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21156 0.03217 0.000 -0.000 0.032
2 6 3dxy 1.12347 0.68315 0.008 -0.000 0.683
2 7 3dyz 1.02057 0.41139 -0.009 -0.000 0.411
2 8 3dz2 1.19443 0.93693 -0.000 -0.000 0.937
2 9 3dxz 1.01895 0.41177 0.009 -0.000 0.412
2 10 3dx2-y2 1.12140 0.68122 -0.008 -0.000 0.681
2 11 3dxy -0.16194 0.01992 -0.004 0.000 -0.020
2 12 3dyz -0.18280 0.00534 0.004 0.000 0.003
2 13 3dz2 -0.11383 0.02321 0.000 0.000 -0.023
2 14 3dxz -0.18074 0.00547 -0.004 0.000 0.004
2 15 3dx2-y2 -0.16073 0.01945 0.004 -0.000 -0.019
2 Total 5.90832 3.23447 -0.000 -0.000 3.234
----------------------------------------------------------------
Total 11.81663 6.46893 -0.000 -0.001 6.469
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87269 0.01145 0.000 -0.000 -0.011
3 2 4s 0.04289 0.00505 -0.000 0.000 0.005
3 3 4py 1.70980 0.00442 0.000 0.004 0.002
3 4 4pz 1.70350 0.02099 0.002 -0.004 -0.020
3 5 4px 1.49846 0.05236 -0.002 0.000 -0.052
3 6 4py 0.03096 0.00674 0.000 -0.001 -0.007
3 7 4pz 0.01249 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10732 0.00138 0.000 -0.000 0.001
3 9 4Pdxy 0.01238 0.00248 -0.000 0.000 0.002
3 10 4Pdyz 0.00900 0.00141 0.000 -0.000 0.001
3 11 4Pdz2 0.01198 0.00246 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00196 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00260 -0.000 0.000 0.003
3 Total 7.03256 0.07929 0.000 -0.000 -0.079
4 1 4s 1.87151 0.01131 0.000 0.000 -0.011
4 2 4s 0.04354 0.00496 -0.000 -0.000 0.005
4 3 4py 1.69811 0.00459 0.000 -0.004 0.002
4 4 4pz 1.69830 0.01790 0.003 0.004 -0.017
4 5 4px 1.49478 0.04973 -0.002 0.000 -0.050
4 6 4py 0.03729 0.00704 0.000 0.001 -0.007
4 7 4pz 0.01684 0.00840 -0.001 -0.001 -0.008
4 8 4px 0.11079 0.00066 0.001 0.000 0.000
4 9 4Pdxy 0.01268 0.00263 -0.000 -0.000 0.003
4 10 4Pdyz 0.00904 0.00147 0.000 0.000 0.001
4 11 4Pdz2 0.01224 0.00263 0.000 0.000 0.003
4 12 4Pdxz 0.00956 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01188 0.00273 -0.000 -0.000 0.003
4 Total 7.02658 0.07420 0.000 0.000 -0.074
5 1 4s 1.87269 0.01145 -0.000 0.000 -0.011
5 2 4s 0.04289 0.00505 0.000 0.000 0.005
5 3 4py 1.39893 0.07786 0.000 0.000 -0.078
5 4 4pz 1.70347 0.02100 -0.005 -0.000 -0.020
5 5 4px 1.80931 0.02786 0.004 0.000 0.028
5 6 4py 0.14275 0.00510 -0.000 -0.000 0.005
5 7 4pz 0.01250 0.00776 0.001 0.000 -0.008
5 8 4px -0.00445 0.01055 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01136 0.00264 -0.000 0.000 0.003
5 10 4Pdyz 0.00976 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01198 0.00246 -0.000 0.000 0.002
5 12 4Pdxz 0.00869 0.00112 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00244 0.000 0.000 0.002
5 Total 7.03255 0.07929 -0.001 0.000 -0.079
6 1 4s 1.87269 0.01145 0.000 -0.000 -0.011
6 2 4s 0.04289 0.00505 -0.000 0.000 0.005
6 3 4py 1.70981 0.00442 0.000 0.004 0.002
6 4 4pz 1.70347 0.02100 0.002 -0.004 -0.020
6 5 4px 1.49843 0.05236 -0.002 0.000 -0.052
6 6 4py 0.03097 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01250 0.00776 -0.001 0.001 -0.008
6 8 4px 0.10733 0.00137 0.000 -0.000 0.001
6 9 4Pdxy 0.01238 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00901 0.00141 0.000 -0.000 0.001
6 11 4Pdz2 0.01198 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00196 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01164 0.00260 -0.000 0.000 0.003
6 Total 7.03255 0.07929 0.000 -0.000 -0.079
7 1 4s 1.87151 0.01131 0.000 0.000 -0.011
7 2 4s 0.04354 0.00496 -0.000 -0.000 0.005
7 3 4py 1.69813 0.00459 0.000 -0.004 0.002
7 4 4pz 1.69830 0.01790 0.003 0.004 -0.017
7 5 4px 1.49477 0.04973 -0.002 0.000 -0.050
7 6 4py 0.03728 0.00704 0.000 0.001 -0.007
7 7 4pz 0.01684 0.00840 -0.001 -0.001 -0.008
7 8 4px 0.11080 0.00066 0.001 0.000 0.000
7 9 4Pdxy 0.01268 0.00263 -0.000 -0.000 0.003
7 10 4Pdyz 0.00904 0.00147 0.000 0.000 0.001
7 11 4Pdz2 0.01224 0.00263 0.000 0.000 0.003
7 12 4Pdxz 0.00956 0.00204 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01188 0.00273 -0.000 -0.000 0.003
7 Total 7.02658 0.07420 0.000 0.000 -0.074
8 1 4s 1.87269 0.01145 -0.000 0.000 -0.011
8 2 4s 0.04289 0.00505 0.000 0.000 0.005
8 3 4py 1.39896 0.07787 0.000 0.000 -0.078
8 4 4pz 1.70350 0.02099 -0.005 -0.000 -0.020
8 5 4px 1.80930 0.02785 0.004 0.000 0.027
8 6 4py 0.14273 0.00510 -0.000 -0.000 0.005
8 7 4pz 0.01249 0.00776 0.001 0.000 -0.008
8 8 4px -0.00445 0.01055 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01135 0.00263 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00225 -0.000 -0.000 0.002
8 11 4Pdz2 0.01198 0.00246 -0.000 0.000 0.002
8 12 4Pdxz 0.00869 0.00112 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00244 0.000 0.000 0.002
8 Total 7.03256 0.07929 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00339 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 41
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433179 0.000000 0.000000
-3.216590 5.571297 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433179 6.433179 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.2148
<dSpData1D:S at geom step 41
<sparsity:sparsity for geom step 41
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 42
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 41
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00043 -0.00075 6.00334 } 6.00334
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.846 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.196581 -3933.195325 -3933.195325 0.001351 -4.707351 0.008998
spin moment: {S} , |S| = { -0.00043 -0.00075 6.00339 } 6.00339
scf: 2 -3933.195269 -3933.195304 -3933.195304 0.000326 -4.705409 0.016559
spin moment: {S} , |S| = { -0.00043 -0.00075 6.00338 } 6.00338
scf: 3 -3933.195309 -3933.195336 -3933.195336 0.000213 -4.707179 0.000973
spin moment: {S} , |S| = { -0.00043 -0.00075 6.00339 } 6.00339
scf: 4 -3933.195339 -3933.195336 -3933.195336 0.000013 -4.707147 0.000366
spin moment: {S} , |S| = { -0.00043 -0.00075 6.00339 } 6.00339
scf: 5 -3933.195337 -3933.195336 -3933.195336 0.000019 -4.706552 0.000107
spin moment: {S} , |S| = { -0.00044 -0.00075 6.00339 } 6.00339
scf: 6 -3933.195336 -3933.195336 -3933.195336 0.000009 -4.706527 0.000053
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00339 } 6.00339
scf: 7 -3933.195336 -3933.195336 -3933.195336 0.000001 -4.706526 0.000031
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00339 } 6.00339
scf: 8 -3933.195336 -3933.195336 -3933.195336 0.000003 -4.706526 0.000015
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00339 } 6.00339
scf: 9 -3933.195336 -3933.195336 -3933.195336 0.000002 -4.706527 0.000036
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00339 } 6.00339
scf: 10 -3933.195336 -3933.195336 -3933.195336 0.000001 -4.706527 0.000001
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00339 } 6.00339
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000009872
max |H_out - H_in| (eV) : 0.0000011547
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1953
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00339 } 6.00339
siesta: Atomic forces (eV/Ang):
1 0.117075 -0.067594 0.000000
2 -0.086659 0.050033 -0.000000
3 0.002460 0.049829 -0.016773
4 -0.023097 -0.039636 -0.055616
5 0.041731 0.027204 -0.016833
6 -0.002693 -0.049742 0.016833
7 0.022778 0.039821 0.055616
8 -0.041923 -0.027045 0.016773
----------------------------------------
Tot 0.029672 -0.017131 -0.000001
----------------------------------------
Max 0.117075
Res 0.045531 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.117075 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.45 -0.07 -0.43 0.16 0.09 0.32
(Free)E + p*V (eV/cell) -3932.9825
Target enthalpy (eV/cell) -3933.1953
siesta: Stress tensor (static) (eV/Ang**3):
-0.000280 0.000203 0.000058
0.000203 -0.000046 0.000100
0.000058 0.000100 -0.000269
siesta: Pressure (static): 0.31713336 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000280 0.000203 0.000058
0.000203 -0.000046 0.000100
0.000058 0.000100 -0.000269
siesta: Pressure (total): 0.31713336 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26397 0.03167 -0.000 -0.000 0.032
1 2 4s 0.85205 0.04288 -0.000 -0.000 0.043
1 3 4py 0.21286 0.03233 -0.000 -0.000 0.032
1 4 4pz 0.21711 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21143 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.12341 0.68332 0.008 -0.000 0.683
1 7 3dyz 1.02065 0.41124 -0.009 -0.000 0.411
1 8 3dz2 1.19455 0.93702 -0.000 -0.000 0.937
1 9 3dxz 1.01889 0.41157 0.009 -0.000 0.411
1 10 3dx2-y2 1.12129 0.68133 -0.008 -0.000 0.681
1 11 3dxy -0.16186 0.01994 -0.004 0.000 -0.020
1 12 3dyz -0.18289 0.00535 0.004 0.000 0.003
1 13 3dz2 -0.11394 0.02330 0.000 0.000 -0.023
1 14 3dxz -0.18074 0.00545 -0.004 0.000 0.004
1 15 3dx2-y2 -0.16057 0.01939 0.004 -0.000 -0.019
1 Total 5.90827 3.23440 -0.000 -0.000 3.234
2 1 4s -0.26397 0.03167 -0.000 -0.000 0.032
2 2 4s 0.85206 0.04288 -0.000 -0.000 0.043
2 3 4py 0.21286 0.03233 -0.000 -0.000 0.032
2 4 4pz 0.21711 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21143 0.03216 0.000 -0.000 0.032
2 6 3dxy 1.12342 0.68332 0.008 -0.000 0.683
2 7 3dyz 1.02065 0.41124 -0.009 -0.000 0.411
2 8 3dz2 1.19455 0.93701 -0.000 -0.000 0.937
2 9 3dxz 1.01889 0.41157 0.009 -0.000 0.411
2 10 3dx2-y2 1.12129 0.68133 -0.008 -0.000 0.681
2 11 3dxy -0.16186 0.01993 -0.004 0.000 -0.020
2 12 3dyz -0.18289 0.00535 0.004 0.000 0.003
2 13 3dz2 -0.11394 0.02330 0.000 0.000 -0.023
2 14 3dxz -0.18075 0.00545 -0.004 0.000 0.004
2 15 3dx2-y2 -0.16057 0.01939 0.004 -0.000 -0.019
2 Total 5.90827 3.23440 -0.000 -0.000 3.234
----------------------------------------------------------------
Total 11.81654 6.46880 -0.000 -0.001 6.469
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87272 0.01145 0.000 -0.000 -0.011
3 2 4s 0.04288 0.00505 -0.000 0.000 0.005
3 3 4py 1.71045 0.00446 0.000 0.004 0.002
3 4 4pz 1.70367 0.02114 0.002 -0.004 -0.021
3 5 4px 1.49874 0.05253 -0.002 0.000 -0.052
3 6 4py 0.03069 0.00674 0.000 -0.001 -0.007
3 7 4pz 0.01232 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10705 0.00144 0.000 -0.000 0.001
3 9 4Pdxy 0.01237 0.00247 -0.000 0.000 0.002
3 10 4Pdyz 0.00899 0.00141 0.000 -0.000 0.001
3 11 4Pdz2 0.01196 0.00245 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00196 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00259 -0.000 0.000 0.003
3 Total 7.03291 0.07944 0.000 -0.000 -0.079
4 1 4s 1.87139 0.01129 0.000 0.000 -0.011
4 2 4s 0.04360 0.00495 -0.000 -0.000 0.005
4 3 4py 1.69760 0.00472 0.000 -0.004 0.003
4 4 4pz 1.69740 0.01783 0.003 0.004 -0.017
4 5 4px 1.49401 0.04951 -0.002 0.000 -0.049
4 6 4py 0.03770 0.00712 0.000 0.001 -0.007
4 7 4pz 0.01735 0.00846 -0.001 -0.001 -0.008
4 8 4px 0.11134 0.00060 0.001 0.000 0.000
4 9 4Pdxy 0.01272 0.00264 -0.000 -0.000 0.003
4 10 4Pdyz 0.00905 0.00148 0.000 0.000 0.001
4 11 4Pdz2 0.01229 0.00264 0.000 0.000 0.003
4 12 4Pdxz 0.00957 0.00205 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01191 0.00275 -0.000 -0.000 0.003
4 Total 7.02592 0.07384 0.000 0.000 -0.074
5 1 4s 1.87272 0.01145 -0.000 0.000 -0.011
5 2 4s 0.04288 0.00505 0.000 0.000 0.005
5 3 4py 1.39939 0.07795 0.000 0.000 -0.078
5 4 4pz 1.70364 0.02114 -0.005 -0.000 -0.021
5 5 4px 1.80977 0.02788 0.004 0.000 0.028
5 6 4py 0.14242 0.00516 -0.000 -0.000 0.005
5 7 4pz 0.01233 0.00773 0.001 0.000 -0.008
5 8 4px -0.00465 0.01054 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01134 0.00263 -0.000 0.000 0.003
5 10 4Pdyz 0.00975 0.00224 -0.000 -0.000 0.002
5 11 4Pdz2 0.01196 0.00245 -0.000 0.000 0.002
5 12 4Pdxz 0.00867 0.00112 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00243 0.000 0.000 0.002
5 Total 7.03290 0.07944 -0.000 0.000 -0.079
6 1 4s 1.87272 0.01145 0.000 -0.000 -0.011
6 2 4s 0.04288 0.00505 -0.000 0.000 0.005
6 3 4py 1.71046 0.00447 0.000 0.004 0.002
6 4 4pz 1.70364 0.02114 0.002 -0.004 -0.021
6 5 4px 1.49871 0.05252 -0.002 0.000 -0.052
6 6 4py 0.03070 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01233 0.00773 -0.001 0.001 -0.008
6 8 4px 0.10707 0.00144 0.000 -0.000 0.001
6 9 4Pdxy 0.01237 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00899 0.00141 0.000 -0.000 0.001
6 11 4Pdz2 0.01196 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00943 0.00196 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00259 -0.000 0.000 0.003
6 Total 7.03290 0.07944 0.000 -0.000 -0.079
7 1 4s 1.87139 0.01129 0.000 0.000 -0.011
7 2 4s 0.04360 0.00495 -0.000 -0.000 0.005
7 3 4py 1.69762 0.00472 0.000 -0.004 0.003
7 4 4pz 1.69740 0.01783 0.003 0.004 -0.017
7 5 4px 1.49400 0.04951 -0.002 0.000 -0.049
7 6 4py 0.03769 0.00711 0.000 0.001 -0.007
7 7 4pz 0.01735 0.00846 -0.001 -0.001 -0.008
7 8 4px 0.11135 0.00060 0.001 0.000 0.000
7 9 4Pdxy 0.01272 0.00264 -0.000 -0.000 0.003
7 10 4Pdyz 0.00905 0.00148 0.000 0.000 0.001
7 11 4Pdz2 0.01229 0.00264 0.000 0.000 0.003
7 12 4Pdxz 0.00957 0.00205 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01191 0.00275 -0.000 -0.000 0.003
7 Total 7.02592 0.07384 0.000 0.000 -0.074
8 1 4s 1.87272 0.01145 -0.000 0.000 -0.011
8 2 4s 0.04288 0.00505 0.000 0.000 0.005
8 3 4py 1.39943 0.07795 0.000 0.000 -0.078
8 4 4pz 1.70367 0.02114 -0.005 -0.000 -0.021
8 5 4px 1.80976 0.02786 0.004 0.000 0.028
8 6 4py 0.14240 0.00516 -0.000 -0.000 0.005
8 7 4pz 0.01232 0.00773 0.001 0.000 -0.008
8 8 4px -0.00466 0.01054 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01134 0.00263 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00224 -0.000 -0.000 0.002
8 11 4Pdz2 0.01196 0.00245 -0.000 0.000 0.002
8 12 4Pdxz 0.00867 0.00112 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00243 0.000 0.000 0.002
8 Total 7.03291 0.07944 -0.000 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00339 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 42
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433176 0.000000 0.000000
-3.216588 5.571294 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433176 6.433176 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.2137
<dSpData1D:S at geom step 42
<sparsity:sparsity for geom step 42
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 43
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 42
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00334 } 6.00334
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.847 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.196527 -3933.195311 -3933.195311 0.001353 -4.706820 0.008987
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00338 } 6.00338
scf: 2 -3933.195256 -3933.195290 -3933.195290 0.000326 -4.704909 0.016521
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00338 } 6.00338
scf: 3 -3933.195294 -3933.195322 -3933.195322 0.000213 -4.706661 0.000992
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00338 } 6.00338
scf: 4 -3933.195326 -3933.195322 -3933.195322 0.000014 -4.706628 0.000366
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00338 } 6.00338
scf: 5 -3933.195323 -3933.195322 -3933.195322 0.000019 -4.706541 0.000106
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00338 } 6.00338
scf: 6 -3933.195323 -3933.195322 -3933.195322 0.000009 -4.706516 0.000053
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00338 } 6.00338
scf: 7 -3933.195322 -3933.195322 -3933.195322 0.000001 -4.706515 0.000031
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00338 } 6.00338
scf: 8 -3933.195322 -3933.195322 -3933.195322 0.000003 -4.706515 0.000015
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00338 } 6.00338
scf: 9 -3933.195323 -3933.195322 -3933.195322 0.000002 -4.706516 0.000036
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00338 } 6.00338
scf: 10 -3933.195322 -3933.195322 -3933.195322 0.000001 -4.706516 0.000001
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00338 } 6.00338
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000009805
max |H_out - H_in| (eV) : 0.0000011669
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1953
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00338 } 6.00338
siesta: Atomic forces (eV/Ang):
1 0.136887 -0.079031 0.000000
2 -0.106661 0.061581 -0.000000
3 -0.000028 0.048132 -0.012103
4 -0.019631 -0.033609 -0.060032
5 0.041505 0.024198 -0.012158
6 -0.000203 -0.048043 0.012158
7 0.019291 0.033806 0.060032
8 -0.041698 -0.024042 0.012103
----------------------------------------
Tot 0.029460 -0.017009 -0.000001
----------------------------------------
Max 0.136887
Res 0.050095 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.136887 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.46 -0.08 -0.41 0.17 0.10 0.33
(Free)E + p*V (eV/cell) -3932.9837
Target enthalpy (eV/cell) -3933.1953
siesta: Stress tensor (static) (eV/Ang**3):
-0.000287 0.000207 0.000060
0.000207 -0.000048 0.000104
0.000060 0.000104 -0.000255
siesta: Pressure (static): 0.31531622 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000287 0.000207 0.000060
0.000207 -0.000048 0.000104
0.000060 0.000104 -0.000255
siesta: Pressure (total): 0.31531622 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26414 0.03173 -0.000 -0.000 0.032
1 2 4s 0.85219 0.04281 -0.000 -0.000 0.043
1 3 4py 0.21290 0.03232 -0.000 -0.000 0.032
1 4 4pz 0.21719 0.02616 -0.000 -0.000 0.026
1 5 4px 0.21131 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.12335 0.68349 0.008 -0.000 0.683
1 7 3dyz 1.02073 0.41108 -0.009 -0.000 0.411
1 8 3dz2 1.19468 0.93710 -0.000 -0.000 0.937
1 9 3dxz 1.01881 0.41137 0.009 -0.000 0.411
1 10 3dx2-y2 1.12117 0.68144 -0.008 -0.000 0.681
1 11 3dxy -0.16178 0.01995 -0.004 -0.000 -0.020
1 12 3dyz -0.18298 0.00537 0.004 0.000 0.003
1 13 3dz2 -0.11406 0.02339 0.000 0.000 -0.023
1 14 3dxz -0.18075 0.00543 -0.004 0.000 0.003
1 15 3dx2-y2 -0.16040 0.01934 0.004 -0.000 -0.019
1 Total 5.90823 3.23433 -0.000 -0.000 3.234
2 1 4s -0.26414 0.03173 -0.000 -0.000 0.032
2 2 4s 0.85219 0.04281 -0.000 -0.000 0.043
2 3 4py 0.21290 0.03232 -0.000 -0.000 0.032
2 4 4pz 0.21719 0.02616 -0.000 -0.000 0.026
2 5 4px 0.21131 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.12336 0.68350 0.008 -0.000 0.683
2 7 3dyz 1.02073 0.41108 -0.009 -0.000 0.411
2 8 3dz2 1.19468 0.93710 -0.000 -0.000 0.937
2 9 3dxz 1.01882 0.41137 0.009 -0.000 0.411
2 10 3dx2-y2 1.12117 0.68145 -0.008 -0.000 0.681
2 11 3dxy -0.16178 0.01994 -0.004 -0.000 -0.020
2 12 3dyz -0.18298 0.00537 0.004 0.000 0.003
2 13 3dz2 -0.11406 0.02339 0.000 0.000 -0.023
2 14 3dxz -0.18075 0.00543 -0.004 0.000 0.003
2 15 3dx2-y2 -0.16040 0.01935 0.004 -0.000 -0.019
2 Total 5.90823 3.23433 -0.000 -0.000 3.234
----------------------------------------------------------------
Total 11.81646 6.46867 -0.000 -0.001 6.469
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87276 0.01145 0.000 -0.000 -0.011
3 2 4s 0.04287 0.00506 -0.000 0.000 0.005
3 3 4py 1.71109 0.00451 0.000 0.004 0.002
3 4 4pz 1.70385 0.02128 0.002 -0.004 -0.021
3 5 4px 1.49901 0.05270 -0.002 0.000 -0.053
3 6 4py 0.03043 0.00674 0.000 -0.001 -0.007
3 7 4pz 0.01215 0.00770 -0.001 0.001 -0.008
3 8 4px 0.10679 0.00151 0.000 -0.000 0.001
3 9 4Pdxy 0.01235 0.00246 -0.000 0.000 0.002
3 10 4Pdyz 0.00898 0.00141 0.000 -0.000 0.001
3 11 4Pdz2 0.01195 0.00244 0.000 -0.000 0.002
3 12 4Pdxz 0.00942 0.00195 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00259 -0.000 0.000 0.003
3 Total 7.03326 0.07959 0.000 -0.000 -0.080
4 1 4s 1.87127 0.01127 0.000 0.000 -0.011
4 2 4s 0.04366 0.00493 -0.000 -0.000 0.005
4 3 4py 1.69709 0.00485 0.000 -0.004 0.003
4 4 4pz 1.69649 0.01776 0.003 0.004 -0.017
4 5 4px 1.49324 0.04929 -0.002 0.000 -0.049
4 6 4py 0.03810 0.00719 0.000 0.001 -0.007
4 7 4pz 0.01786 0.00852 -0.001 -0.001 -0.008
4 8 4px 0.11189 0.00056 0.001 0.000 0.000
4 9 4Pdxy 0.01275 0.00266 -0.000 -0.000 0.003
4 10 4Pdyz 0.00907 0.00149 0.000 0.000 0.001
4 11 4Pdz2 0.01233 0.00266 0.000 0.000 0.003
4 12 4Pdxz 0.00958 0.00206 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01194 0.00276 -0.000 -0.000 0.003
4 Total 7.02526 0.07347 0.000 0.000 -0.073
5 1 4s 1.87275 0.01145 -0.000 0.000 -0.011
5 2 4s 0.04287 0.00506 0.000 0.000 0.005
5 3 4py 1.39986 0.07804 0.000 0.000 -0.078
5 4 4pz 1.70382 0.02129 -0.005 -0.000 -0.021
5 5 4px 1.81023 0.02789 0.004 0.000 0.028
5 6 4py 0.14209 0.00522 -0.000 -0.000 0.005
5 7 4pz 0.01217 0.00769 0.001 0.000 -0.008
5 8 4px -0.00486 0.01053 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01133 0.00262 -0.000 0.000 0.003
5 10 4Pdyz 0.00974 0.00224 -0.000 -0.000 0.002
5 11 4Pdz2 0.01195 0.00244 -0.000 0.000 0.002
5 12 4Pdxz 0.00866 0.00112 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00242 0.000 0.000 0.002
5 Total 7.03325 0.07958 -0.000 0.000 -0.080
6 1 4s 1.87275 0.01145 0.000 -0.000 -0.011
6 2 4s 0.04287 0.00506 -0.000 0.000 0.005
6 3 4py 1.71110 0.00451 0.000 0.004 0.002
6 4 4pz 1.70382 0.02129 0.002 -0.004 -0.021
6 5 4px 1.49898 0.05269 -0.002 0.000 -0.053
6 6 4py 0.03043 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01216 0.00769 -0.001 0.001 -0.008
6 8 4px 0.10681 0.00151 0.000 -0.000 0.001
6 9 4Pdxy 0.01235 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00898 0.00141 0.000 -0.000 0.001
6 11 4Pdz2 0.01195 0.00244 0.000 -0.000 0.002
6 12 4Pdxz 0.00942 0.00195 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00259 -0.000 0.000 0.003
6 Total 7.03325 0.07958 0.000 -0.000 -0.080
7 1 4s 1.87127 0.01127 0.000 0.000 -0.011
7 2 4s 0.04366 0.00493 -0.000 -0.000 0.005
7 3 4py 1.69710 0.00485 0.000 -0.004 0.003
7 4 4pz 1.69649 0.01776 0.003 0.004 -0.017
7 5 4px 1.49322 0.04929 -0.002 0.000 -0.049
7 6 4py 0.03809 0.00719 0.000 0.001 -0.007
7 7 4pz 0.01786 0.00852 -0.001 -0.001 -0.008
7 8 4px 0.11190 0.00055 0.001 0.000 0.000
7 9 4Pdxy 0.01275 0.00266 -0.000 -0.000 0.003
7 10 4Pdyz 0.00907 0.00149 0.000 0.000 0.001
7 11 4Pdz2 0.01233 0.00266 0.000 0.000 0.003
7 12 4Pdxz 0.00958 0.00206 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01194 0.00276 -0.000 -0.000 0.003
7 Total 7.02526 0.07347 0.000 0.000 -0.073
8 1 4s 1.87276 0.01145 -0.000 -0.000 -0.011
8 2 4s 0.04287 0.00506 0.000 0.000 0.005
8 3 4py 1.39989 0.07804 0.000 0.000 -0.078
8 4 4pz 1.70385 0.02128 -0.005 -0.000 -0.021
8 5 4px 1.81022 0.02788 0.004 0.000 0.028
8 6 4py 0.14207 0.00522 -0.000 -0.000 0.005
8 7 4pz 0.01215 0.00770 0.001 0.000 -0.008
8 8 4px -0.00486 0.01053 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01133 0.00262 -0.000 0.000 0.003
8 10 4Pdyz 0.00974 0.00224 -0.000 -0.000 0.002
8 11 4Pdz2 0.01195 0.00244 -0.000 0.000 0.002
8 12 4Pdxz 0.00866 0.00112 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01264 0.00242 0.000 0.000 0.002
8 Total 7.03326 0.07959 -0.000 0.000 -0.080
----------------------------------------------------------------
Total 54.00000 6.00338 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 43
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433178 0.000000 0.000000
-3.216589 5.571296 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433178 6.433178 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.2145
<dSpData1D:S at geom step 43
<sparsity:sparsity for geom step 43
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 44
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 43
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00342 } 6.00342
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.846 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.194486 -3933.195337 -3933.195337 0.000912 -4.705958 0.006045
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00338 } 6.00338
scf: 2 -3933.195263 -3933.195325 -3933.195325 0.000220 -4.707271 0.011116
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00339 } 6.00339
scf: 3 -3933.195374 -3933.195341 -3933.195341 0.000144 -4.706575 0.000695
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00338 } 6.00338
scf: 4 -3933.195339 -3933.195341 -3933.195341 0.000010 -4.706598 0.000252
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00338 } 6.00338
scf: 5 -3933.195341 -3933.195341 -3933.195341 0.000013 -4.706656 0.000065
spin moment: {S} , |S| = { -0.00044 -0.00076 6.00338 } 6.00338
scf: 6 -3933.195341 -3933.195341 -3933.195341 0.000006 -4.706673 0.000024
spin moment: {S} , |S| = { -0.00044 -0.00077 6.00338 } 6.00338
scf: 7 -3933.195341 -3933.195341 -3933.195341 0.000001 -4.706674 0.000018
spin moment: {S} , |S| = { -0.00044 -0.00077 6.00338 } 6.00338
scf: 8 -3933.195341 -3933.195341 -3933.195341 0.000001 -4.706674 0.000013
spin moment: {S} , |S| = { -0.00044 -0.00077 6.00338 } 6.00338
scf: 9 -3933.195341 -3933.195341 -3933.195341 0.000001 -4.706673 0.000008
spin moment: {S} , |S| = { -0.00044 -0.00077 6.00338 } 6.00338
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000008987
max |H_out - H_in| (eV) : 0.0000078151
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1953
spin moment: {S} , |S| = { -0.00044 -0.00077 6.00338 } 6.00338
siesta: Atomic forces (eV/Ang):
1 0.123309 -0.071193 0.000000
2 -0.093147 0.053778 -0.000000
3 0.001645 0.049273 -0.015246
4 -0.021967 -0.037671 -0.057055
5 0.041658 0.026220 -0.015305
6 -0.001878 -0.049187 0.015305
7 0.021641 0.037860 0.057054
8 -0.041849 -0.026061 0.015246
----------------------------------------
Tot 0.029412 -0.016981 -0.000001
----------------------------------------
Max 0.123309
Res 0.046902 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.123309 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.45 -0.07 -0.42 0.16 0.09 0.33
(Free)E + p*V (eV/cell) -3932.9829
Target enthalpy (eV/cell) -3933.1953
siesta: Stress tensor (static) (eV/Ang**3):
-0.000282 0.000204 0.000059
0.000204 -0.000046 0.000102
0.000059 0.000102 -0.000264
siesta: Pressure (static): 0.31651486 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000282 0.000204 0.000059
0.000204 -0.000046 0.000102
0.000059 0.000102 -0.000264
siesta: Pressure (total): 0.31651486 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26403 0.03169 -0.000 -0.000 0.032
1 2 4s 0.85210 0.04286 -0.000 -0.000 0.043
1 3 4py 0.21287 0.03233 -0.000 -0.000 0.032
1 4 4pz 0.21713 0.02616 -0.000 -0.000 0.026
1 5 4px 0.21139 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.12339 0.68338 0.008 -0.000 0.683
1 7 3dyz 1.02068 0.41119 -0.009 -0.000 0.411
1 8 3dz2 1.19459 0.93704 -0.000 -0.000 0.937
1 9 3dxz 1.01886 0.41150 0.009 -0.000 0.411
1 10 3dx2-y2 1.12125 0.68137 -0.008 -0.000 0.681
1 11 3dxy -0.16183 0.01994 -0.004 0.000 -0.020
1 12 3dyz -0.18292 0.00536 0.004 0.000 0.003
1 13 3dz2 -0.11398 0.02333 0.000 0.000 -0.023
1 14 3dxz -0.18075 0.00544 -0.004 0.000 0.004
1 15 3dx2-y2 -0.16051 0.01937 0.004 -0.000 -0.019
1 Total 5.90826 3.23438 -0.000 -0.000 3.234
2 1 4s -0.26403 0.03169 -0.000 -0.000 0.032
2 2 4s 0.85210 0.04286 -0.000 -0.000 0.043
2 3 4py 0.21287 0.03233 -0.000 -0.000 0.032
2 4 4pz 0.21713 0.02616 -0.000 -0.000 0.026
2 5 4px 0.21140 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.12340 0.68338 0.008 -0.000 0.683
2 7 3dyz 1.02068 0.41118 -0.009 -0.000 0.411
2 8 3dz2 1.19459 0.93704 -0.000 -0.000 0.937
2 9 3dxz 1.01887 0.41151 0.009 -0.000 0.411
2 10 3dx2-y2 1.12125 0.68137 -0.008 -0.000 0.681
2 11 3dxy -0.16183 0.01994 -0.004 -0.000 -0.020
2 12 3dyz -0.18292 0.00536 0.004 0.000 0.003
2 13 3dz2 -0.11398 0.02333 0.000 0.000 -0.023
2 14 3dxz -0.18075 0.00544 -0.004 0.000 0.004
2 15 3dx2-y2 -0.16052 0.01938 0.004 -0.000 -0.019
2 Total 5.90826 3.23438 -0.000 -0.000 3.234
----------------------------------------------------------------
Total 11.81651 6.46876 -0.001 -0.001 6.469
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87273 0.01145 0.000 -0.000 -0.011
3 2 4s 0.04288 0.00506 -0.000 0.000 0.005
3 3 4py 1.71066 0.00448 0.000 0.004 0.002
3 4 4pz 1.70373 0.02118 0.002 -0.004 -0.021
3 5 4px 1.49883 0.05259 -0.002 0.000 -0.053
3 6 4py 0.03061 0.00674 0.000 -0.001 -0.007
3 7 4pz 0.01227 0.00772 -0.001 0.001 -0.008
3 8 4px 0.10697 0.00146 0.000 -0.000 0.001
3 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
3 10 4Pdyz 0.00899 0.00141 0.000 -0.000 0.001
3 11 4Pdz2 0.01196 0.00244 0.000 -0.000 0.002
3 12 4Pdxz 0.00942 0.00195 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00259 -0.000 0.000 0.003
3 Total 7.03302 0.07949 0.000 -0.000 -0.079
4 1 4s 1.87135 0.01129 0.000 0.000 -0.011
4 2 4s 0.04362 0.00494 -0.000 -0.000 0.005
4 3 4py 1.69743 0.00476 0.000 -0.004 0.003
4 4 4pz 1.69710 0.01781 0.003 0.004 -0.017
4 5 4px 1.49376 0.04944 -0.002 0.000 -0.049
4 6 4py 0.03783 0.00714 0.000 0.001 -0.007
4 7 4pz 0.01751 0.00848 -0.001 -0.001 -0.008
4 8 4px 0.11152 0.00058 0.001 0.000 0.000
4 9 4Pdxy 0.01273 0.00265 -0.000 -0.000 0.003
4 10 4Pdyz 0.00905 0.00148 0.000 0.000 0.001
4 11 4Pdz2 0.01230 0.00265 0.000 0.000 0.003
4 12 4Pdxz 0.00957 0.00205 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01192 0.00275 -0.000 -0.000 0.003
4 Total 7.02571 0.07372 0.000 0.000 -0.074
5 1 4s 1.87273 0.01145 -0.000 0.000 -0.011
5 2 4s 0.04288 0.00506 0.000 0.000 0.005
5 3 4py 1.39955 0.07798 0.000 0.000 -0.078
5 4 4pz 1.70370 0.02119 -0.005 -0.000 -0.021
5 5 4px 1.80992 0.02788 0.004 0.000 0.028
5 6 4py 0.14231 0.00518 -0.000 -0.000 0.005
5 7 4pz 0.01228 0.00772 0.001 0.000 -0.008
5 8 4px -0.00472 0.01054 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01134 0.00263 -0.000 0.000 0.003
5 10 4Pdyz 0.00975 0.00224 -0.000 -0.000 0.002
5 11 4Pdz2 0.01196 0.00244 -0.000 0.000 0.002
5 12 4Pdxz 0.00867 0.00112 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00243 0.000 0.000 0.002
5 Total 7.03301 0.07948 -0.000 0.000 -0.079
6 1 4s 1.87273 0.01145 0.000 -0.000 -0.011
6 2 4s 0.04288 0.00506 -0.000 0.000 0.005
6 3 4py 1.71067 0.00448 0.000 0.004 0.002
6 4 4pz 1.70370 0.02119 0.002 -0.004 -0.021
6 5 4px 1.49880 0.05258 -0.002 0.000 -0.053
6 6 4py 0.03061 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01228 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10699 0.00146 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00899 0.00141 0.000 -0.000 0.001
6 11 4Pdz2 0.01196 0.00244 0.000 -0.000 0.002
6 12 4Pdxz 0.00942 0.00195 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00259 -0.000 0.000 0.003
6 Total 7.03301 0.07948 0.000 -0.000 -0.079
7 1 4s 1.87135 0.01129 0.000 0.000 -0.011
7 2 4s 0.04362 0.00494 -0.000 -0.000 0.005
7 3 4py 1.69745 0.00476 0.000 -0.004 0.003
7 4 4pz 1.69710 0.01781 0.003 0.004 -0.017
7 5 4px 1.49374 0.04944 -0.002 0.000 -0.049
7 6 4py 0.03782 0.00714 0.000 0.001 -0.007
7 7 4pz 0.01751 0.00848 -0.001 -0.001 -0.008
7 8 4px 0.11153 0.00058 0.001 0.000 0.000
7 9 4Pdxy 0.01273 0.00265 -0.000 -0.000 0.003
7 10 4Pdyz 0.00906 0.00148 0.000 0.000 0.001
7 11 4Pdz2 0.01230 0.00265 0.000 0.000 0.003
7 12 4Pdxz 0.00957 0.00205 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01192 0.00275 -0.000 -0.000 0.003
7 Total 7.02571 0.07372 0.000 0.000 -0.074
8 1 4s 1.87273 0.01145 -0.000 0.000 -0.011
8 2 4s 0.04288 0.00506 0.000 0.000 0.005
8 3 4py 1.39958 0.07798 0.000 0.000 -0.078
8 4 4pz 1.70373 0.02118 -0.005 -0.000 -0.021
8 5 4px 1.80991 0.02787 0.004 0.000 0.028
8 6 4py 0.14230 0.00518 -0.000 -0.000 0.005
8 7 4pz 0.01227 0.00772 0.001 0.000 -0.008
8 8 4px -0.00472 0.01053 -0.001 -0.000 -0.010
8 9 4Pdxy 0.01134 0.00263 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00224 -0.000 -0.000 0.002
8 11 4Pdz2 0.01196 0.00244 -0.000 0.000 0.002
8 12 4Pdxz 0.00867 0.00112 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00243 0.000 0.000 0.002
8 Total 7.03302 0.07949 -0.000 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00338 -0.000 -0.001 6.003
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0022
====================================
Begin CG opt. move = 44
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433546 0.000000 0.000000
-3.216773 5.571614 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433546 6.433546 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.3372
<dSpData1D:S at geom step 44
<sparsity:sparsity for geom step 44
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 45
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 44
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00044 -0.00077 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.680 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200221 -3933.195854 -3933.195854 0.000626 -4.707047 0.004597
spin moment: {S} , |S| = { -0.00044 -0.00077 6.00339 } 6.00339
scf: 2 -3933.195864 -3933.195850 -3933.195850 0.000158 -4.706107 0.007786
spin moment: {S} , |S| = { -0.00045 -0.00077 6.00339 } 6.00339
scf: 3 -3933.195831 -3933.195856 -3933.195856 0.000112 -4.706702 0.000847
spin moment: {S} , |S| = { -0.00044 -0.00077 6.00339 } 6.00339
scf: 4 -3933.195858 -3933.195856 -3933.195856 0.000008 -4.706663 0.000386
spin moment: {S} , |S| = { -0.00044 -0.00077 6.00339 } 6.00339
scf: 5 -3933.195856 -3933.195856 -3933.195856 0.000018 -4.706583 0.000093
spin moment: {S} , |S| = { -0.00045 -0.00077 6.00339 } 6.00339
scf: 6 -3933.195856 -3933.195856 -3933.195856 0.000003 -4.706577 0.000064
spin moment: {S} , |S| = { -0.00045 -0.00077 6.00339 } 6.00339
scf: 7 -3933.195856 -3933.195856 -3933.195856 0.000004 -4.706572 0.000017
spin moment: {S} , |S| = { -0.00045 -0.00077 6.00339 } 6.00339
scf: 8 -3933.195856 -3933.195856 -3933.195856 0.000002 -4.706575 0.000010
spin moment: {S} , |S| = { -0.00045 -0.00078 6.00339 } 6.00339
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000017820
max |H_out - H_in| (eV) : 0.0000095165
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1959
spin moment: {S} , |S| = { -0.00045 -0.00078 6.00339 } 6.00339
siesta: Atomic forces (eV/Ang):
1 0.113267 -0.065395 0.000000
2 -0.086793 0.050110 -0.000000
3 0.003070 0.047124 -0.013208
4 -0.020799 -0.037133 -0.053373
5 0.039903 0.025679 -0.012717
6 -0.002287 -0.047397 0.012717
7 0.021759 0.036579 0.053373
8 -0.039276 -0.026221 0.013208
----------------------------------------
Tot 0.028845 -0.016654 -0.000001
----------------------------------------
Max 0.113267
Res 0.043830 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.113267 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.44 -0.07 -0.39 0.16 0.09 0.32
(Free)E + p*V (eV/cell) -3932.9937
Target enthalpy (eV/cell) -3933.1959
siesta: Stress tensor (static) (eV/Ang**3):
-0.000276 0.000200 0.000057
0.000200 -0.000046 0.000098
0.000057 0.000098 -0.000242
siesta: Pressure (static): 0.30123825 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000276 0.000200 0.000057
0.000200 -0.000046 0.000098
0.000057 0.000098 -0.000242
siesta: Pressure (total): 0.30123825 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26419 0.03176 -0.000 -0.000 0.032
1 2 4s 0.85213 0.04280 -0.000 -0.000 0.043
1 3 4py 0.21282 0.03231 -0.000 -0.000 0.032
1 4 4pz 0.21722 0.02616 -0.000 -0.000 0.026
1 5 4px 0.21140 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.12319 0.68349 0.008 -0.000 0.683
1 7 3dyz 1.02064 0.41101 -0.009 -0.000 0.411
1 8 3dz2 1.19459 0.93709 -0.000 -0.000 0.937
1 9 3dxz 1.01892 0.41140 0.009 -0.000 0.411
1 10 3dx2-y2 1.12110 0.68148 -0.008 -0.000 0.681
1 11 3dxy -0.16161 0.01985 -0.004 0.000 -0.019
1 12 3dyz -0.18295 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11399 0.02335 0.000 0.000 -0.023
1 14 3dxz -0.18083 0.00546 -0.004 0.000 0.004
1 15 3dx2-y2 -0.16036 0.01932 0.004 -0.000 -0.019
1 Total 5.90807 3.23452 -0.000 -0.000 3.235
2 1 4s -0.26419 0.03176 -0.000 -0.000 0.032
2 2 4s 0.85213 0.04280 -0.000 -0.000 0.043
2 3 4py 0.21282 0.03231 -0.000 -0.000 0.032
2 4 4pz 0.21722 0.02616 -0.000 -0.000 0.026
2 5 4px 0.21140 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.12318 0.68350 0.008 -0.000 0.683
2 7 3dyz 1.02064 0.41102 -0.009 -0.000 0.411
2 8 3dz2 1.19459 0.93709 -0.000 -0.000 0.937
2 9 3dxz 1.01891 0.41139 0.009 -0.000 0.411
2 10 3dx2-y2 1.12111 0.68148 -0.008 -0.000 0.681
2 11 3dxy -0.16161 0.01986 -0.004 0.000 -0.019
2 12 3dyz -0.18295 0.00536 0.004 0.000 0.003
2 13 3dz2 -0.11399 0.02335 0.000 0.000 -0.023
2 14 3dxz -0.18082 0.00545 -0.004 0.000 0.004
2 15 3dx2-y2 -0.16035 0.01931 0.004 -0.000 -0.019
2 Total 5.90807 3.23452 -0.000 -0.000 3.235
----------------------------------------------------------------
Total 11.81614 6.46904 -0.001 -0.001 6.469
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87271 0.01144 0.000 -0.000 -0.011
3 2 4s 0.04290 0.00505 -0.000 0.000 0.005
3 3 4py 1.71059 0.00450 0.000 0.004 0.002
3 4 4pz 1.70336 0.02127 0.002 -0.004 -0.021
3 5 4px 1.49890 0.05247 -0.002 0.000 -0.052
3 6 4py 0.03071 0.00675 0.000 -0.001 -0.007
3 7 4pz 0.01243 0.00772 -0.001 0.001 -0.008
3 8 4px 0.10700 0.00143 0.000 -0.000 0.001
3 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
3 10 4Pdyz 0.00898 0.00141 0.000 -0.000 0.001
3 11 4Pdz2 0.01196 0.00245 0.000 -0.000 0.002
3 12 4Pdxz 0.00942 0.00196 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00259 -0.000 0.000 0.003
3 Total 7.03296 0.07943 0.000 -0.000 -0.079
4 1 4s 1.87137 0.01129 0.000 0.000 -0.011
4 2 4s 0.04361 0.00495 -0.000 -0.000 0.005
4 3 4py 1.69785 0.00474 0.000 -0.004 0.003
4 4 4pz 1.69728 0.01797 0.003 0.004 -0.017
4 5 4px 1.49402 0.04953 -0.002 0.000 -0.049
4 6 4py 0.03762 0.00712 0.000 0.001 -0.007
4 7 4pz 0.01736 0.00844 -0.001 -0.001 -0.008
4 8 4px 0.11132 0.00060 0.001 0.000 0.000
4 9 4Pdxy 0.01272 0.00264 -0.000 -0.000 0.003
4 10 4Pdyz 0.00905 0.00148 0.000 0.000 0.001
4 11 4Pdz2 0.01229 0.00264 0.000 0.000 0.003
4 12 4Pdxz 0.00957 0.00205 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01191 0.00274 -0.000 -0.000 0.003
4 Total 7.02596 0.07395 0.000 0.000 -0.074
5 1 4s 1.87273 0.01144 -0.000 0.000 -0.011
5 2 4s 0.04289 0.00505 0.000 0.000 0.005
5 3 4py 1.39958 0.07797 0.000 0.000 -0.078
5 4 4pz 1.70344 0.02126 -0.005 -0.000 -0.021
5 5 4px 1.81001 0.02797 0.004 0.000 0.028
5 6 4py 0.14232 0.00517 -0.000 -0.000 0.005
5 7 4pz 0.01238 0.00772 0.001 0.000 -0.008
5 8 4px -0.00469 0.01054 -0.001 -0.000 -0.010
5 9 4Pdxy 0.01133 0.00263 -0.000 0.000 0.003
5 10 4Pdyz 0.00975 0.00224 -0.000 -0.000 0.002
5 11 4Pdz2 0.01196 0.00245 -0.000 0.000 0.002
5 12 4Pdxz 0.00866 0.00113 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00242 0.000 0.000 0.002
5 Total 7.03301 0.07946 -0.001 0.000 -0.079
6 1 4s 1.87273 0.01144 0.000 -0.000 -0.011
6 2 4s 0.04289 0.00505 -0.000 0.000 0.005
6 3 4py 1.71058 0.00448 0.000 0.004 0.002
6 4 4pz 1.70344 0.02126 0.002 -0.004 -0.021
6 5 4px 1.49902 0.05249 -0.002 0.000 -0.052
6 6 4py 0.03070 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01238 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10693 0.00145 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00898 0.00141 0.000 -0.000 0.001
6 11 4Pdz2 0.01196 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00942 0.00196 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00259 -0.000 0.000 0.003
6 Total 7.03301 0.07946 0.000 -0.000 -0.079
7 1 4s 1.87137 0.01129 0.000 0.000 -0.011
7 2 4s 0.04361 0.00495 -0.000 -0.000 0.005
7 3 4py 1.69779 0.00474 0.000 -0.004 0.003
7 4 4pz 1.69728 0.01797 0.003 0.004 -0.017
7 5 4px 1.49408 0.04953 -0.002 0.000 -0.049
7 6 4py 0.03765 0.00712 0.000 0.001 -0.007
7 7 4pz 0.01736 0.00844 -0.001 -0.001 -0.008
7 8 4px 0.11129 0.00060 0.001 0.000 0.000
7 9 4Pdxy 0.01272 0.00264 -0.000 -0.000 0.003
7 10 4Pdyz 0.00905 0.00148 0.000 0.000 0.001
7 11 4Pdz2 0.01229 0.00264 0.000 0.000 0.003
7 12 4Pdxz 0.00957 0.00205 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01191 0.00275 -0.000 -0.000 0.003
7 Total 7.02596 0.07395 0.000 0.000 -0.074
8 1 4s 1.87271 0.01144 -0.000 0.000 -0.011
8 2 4s 0.04290 0.00505 0.000 0.000 0.005
8 3 4py 1.39945 0.07795 0.000 0.000 -0.078
8 4 4pz 1.70336 0.02127 -0.005 -0.000 -0.021
8 5 4px 1.81003 0.02801 0.004 0.000 0.028
8 6 4py 0.14239 0.00516 -0.000 -0.000 0.005
8 7 4pz 0.01243 0.00772 0.001 0.000 -0.008
8 8 4px -0.00467 0.01055 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01134 0.00263 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00224 -0.000 -0.000 0.002
8 11 4Pdz2 0.01196 0.00245 -0.000 0.000 0.002
8 12 4Pdxz 0.00866 0.00113 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00243 0.000 0.000 0.002
8 Total 7.03296 0.07943 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00339 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 45
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.433913 0.000000 0.000000
-3.216956 5.571932 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.433913 6.433913 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.4599
<dSpData1D:S at geom step 45
<sparsity:sparsity for geom step 45
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 46
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 45
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00045 -0.00077 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.513 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200679 -3933.196336 -3933.196336 0.000627 -4.706475 0.004601
spin moment: {S} , |S| = { -0.00045 -0.00078 6.00339 } 6.00339
scf: 2 -3933.196344 -3933.196332 -3933.196332 0.000157 -4.705540 0.007788
spin moment: {S} , |S| = { -0.00045 -0.00078 6.00339 } 6.00339
scf: 3 -3933.196314 -3933.196338 -3933.196338 0.000106 -4.706637 0.000825
spin moment: {S} , |S| = { -0.00045 -0.00078 6.00339 } 6.00339
scf: 4 -3933.196339 -3933.196338 -3933.196338 0.000008 -4.706600 0.000386
spin moment: {S} , |S| = { -0.00045 -0.00078 6.00339 } 6.00339
scf: 5 -3933.196338 -3933.196338 -3933.196338 0.000018 -4.706520 0.000091
spin moment: {S} , |S| = { -0.00045 -0.00078 6.00339 } 6.00339
scf: 6 -3933.196338 -3933.196338 -3933.196338 0.000003 -4.706514 0.000064
spin moment: {S} , |S| = { -0.00045 -0.00078 6.00339 } 6.00339
scf: 7 -3933.196338 -3933.196338 -3933.196338 0.000004 -4.706509 0.000017
spin moment: {S} , |S| = { -0.00045 -0.00078 6.00339 } 6.00339
scf: 8 -3933.196338 -3933.196338 -3933.196338 0.000002 -4.706512 0.000010
spin moment: {S} , |S| = { -0.00045 -0.00079 6.00339 } 6.00339
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000017924
max |H_out - H_in| (eV) : 0.0000095906
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1963
spin moment: {S} , |S| = { -0.00045 -0.00079 6.00339 } 6.00339
siesta: Atomic forces (eV/Ang):
1 0.103695 -0.059869 0.000000
2 -0.080675 0.046578 -0.000000
3 0.004493 0.044985 -0.011181
4 -0.019630 -0.036587 -0.049701
5 0.038157 0.025142 -0.010138
6 -0.002695 -0.045616 0.010138
7 0.021870 0.035294 0.049701
8 -0.036712 -0.026384 0.011181
----------------------------------------
Tot 0.028502 -0.016456 -0.000001
----------------------------------------
Max 0.103695
Res 0.040887 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.103695 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.43 -0.07 -0.35 0.15 0.09 0.31
(Free)E + p*V (eV/cell) -3933.0043
Target enthalpy (eV/cell) -3933.1963
siesta: Stress tensor (static) (eV/Ang**3):
-0.000271 0.000195 0.000055
0.000195 -0.000045 0.000095
0.000055 0.000095 -0.000220
siesta: Pressure (static): 0.28608783 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000271 0.000195 0.000055
0.000195 -0.000045 0.000095
0.000055 0.000095 -0.000220
siesta: Pressure (total): 0.28608783 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26435 0.03183 -0.000 -0.000 0.032
1 2 4s 0.85216 0.04274 -0.000 -0.000 0.043
1 3 4py 0.21276 0.03230 -0.000 -0.000 0.032
1 4 4pz 0.21730 0.02616 -0.000 -0.000 0.026
1 5 4px 0.21140 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.12299 0.68361 0.008 -0.000 0.684
1 7 3dyz 1.02061 0.41084 -0.009 -0.000 0.411
1 8 3dz2 1.19458 0.93714 -0.000 -0.000 0.937
1 9 3dxz 1.01897 0.41129 0.009 -0.000 0.411
1 10 3dx2-y2 1.12095 0.68160 -0.008 -0.000 0.682
1 11 3dxy -0.16138 0.01976 -0.004 0.000 -0.019
1 12 3dyz -0.18298 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11400 0.02338 0.000 0.000 -0.023
1 14 3dxz -0.18091 0.00547 -0.004 0.000 0.004
1 15 3dx2-y2 -0.16021 0.01926 0.004 -0.000 -0.019
1 Total 5.90788 3.23466 -0.000 -0.000 3.235
2 1 4s -0.26435 0.03183 -0.000 -0.000 0.032
2 2 4s 0.85216 0.04274 -0.000 -0.000 0.043
2 3 4py 0.21276 0.03230 -0.000 -0.000 0.032
2 4 4pz 0.21730 0.02616 -0.000 -0.000 0.026
2 5 4px 0.21140 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.12296 0.68362 0.008 -0.000 0.684
2 7 3dyz 1.02060 0.41086 -0.009 -0.000 0.411
2 8 3dz2 1.19458 0.93714 -0.000 -0.000 0.937
2 9 3dxz 1.01896 0.41127 0.009 -0.000 0.411
2 10 3dx2-y2 1.12097 0.68160 -0.008 -0.000 0.682
2 11 3dxy -0.16139 0.01978 -0.004 0.000 -0.019
2 12 3dyz -0.18298 0.00536 0.004 -0.000 0.003
2 13 3dz2 -0.11399 0.02337 0.000 0.000 -0.023
2 14 3dxz -0.18090 0.00546 -0.004 0.000 0.004
2 15 3dx2-y2 -0.16019 0.01924 0.004 -0.000 -0.019
2 Total 5.90788 3.23466 -0.000 -0.000 3.235
----------------------------------------------------------------
Total 11.81576 6.46932 -0.001 -0.001 6.469
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87269 0.01144 0.000 -0.000 -0.011
3 2 4s 0.04292 0.00505 -0.000 0.000 0.005
3 3 4py 1.71051 0.00452 0.000 0.004 0.002
3 4 4pz 1.70298 0.02135 0.002 -0.004 -0.021
3 5 4px 1.49897 0.05235 -0.002 0.000 -0.052
3 6 4py 0.03082 0.00675 0.000 -0.001 -0.007
3 7 4pz 0.01258 0.00772 -0.001 0.001 -0.008
3 8 4px 0.10704 0.00140 0.000 -0.000 0.001
3 9 4Pdxy 0.01237 0.00247 -0.000 0.000 0.002
3 10 4Pdyz 0.00898 0.00142 0.000 -0.000 0.001
3 11 4Pdz2 0.01197 0.00245 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00196 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00259 -0.000 0.000 0.003
3 Total 7.03289 0.07937 0.000 -0.000 -0.079
4 1 4s 1.87140 0.01130 0.000 0.000 -0.011
4 2 4s 0.04361 0.00495 -0.000 -0.000 0.005
4 3 4py 1.69826 0.00472 0.000 -0.004 0.003
4 4 4pz 1.69745 0.01813 0.003 0.004 -0.017
4 5 4px 1.49428 0.04962 -0.002 0.000 -0.050
4 6 4py 0.03742 0.00709 0.000 0.001 -0.007
4 7 4pz 0.01720 0.00841 -0.001 -0.001 -0.008
4 8 4px 0.11113 0.00062 0.001 0.000 0.000
4 9 4Pdxy 0.01270 0.00263 -0.000 -0.000 0.003
4 10 4Pdyz 0.00904 0.00148 0.000 0.000 0.001
4 11 4Pdz2 0.01227 0.00263 0.000 0.000 0.003
4 12 4Pdxz 0.00956 0.00205 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01189 0.00274 -0.000 -0.000 0.003
4 Total 7.02622 0.07417 0.000 0.000 -0.074
5 1 4s 1.87272 0.01144 -0.000 0.000 -0.011
5 2 4s 0.04290 0.00505 0.000 0.000 0.005
5 3 4py 1.39961 0.07795 0.000 0.000 -0.078
5 4 4pz 1.70319 0.02132 -0.005 -0.000 -0.021
5 5 4px 1.81011 0.02805 0.004 0.000 0.028
5 6 4py 0.14232 0.00517 -0.000 -0.000 0.005
5 7 4pz 0.01248 0.00772 0.001 0.000 -0.008
5 8 4px -0.00466 0.01055 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01133 0.00263 -0.000 0.000 0.003
5 10 4Pdyz 0.00975 0.00224 -0.000 -0.000 0.002
5 11 4Pdz2 0.01196 0.00245 -0.000 0.000 0.002
5 12 4Pdxz 0.00865 0.00113 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00242 0.000 0.000 0.002
5 Total 7.03301 0.07943 -0.001 0.000 -0.079
6 1 4s 1.87272 0.01144 0.000 -0.000 -0.011
6 2 4s 0.04290 0.00505 -0.000 0.000 0.005
6 3 4py 1.71048 0.00448 0.000 0.004 0.002
6 4 4pz 1.70319 0.02132 0.002 -0.004 -0.021
6 5 4px 1.49924 0.05240 -0.002 0.000 -0.052
6 6 4py 0.03079 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01248 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10687 0.00144 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00897 0.00142 0.000 -0.000 0.001
6 11 4Pdz2 0.01196 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00942 0.00196 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00259 -0.000 0.000 0.003
6 Total 7.03301 0.07943 0.000 -0.000 -0.079
7 1 4s 1.87140 0.01130 0.000 0.000 -0.011
7 2 4s 0.04361 0.00495 -0.000 -0.000 0.005
7 3 4py 1.69813 0.00472 0.000 -0.004 0.003
7 4 4pz 1.69745 0.01813 0.003 0.004 -0.017
7 5 4px 1.49441 0.04962 -0.002 0.000 -0.050
7 6 4py 0.03749 0.00711 0.000 0.001 -0.007
7 7 4pz 0.01720 0.00841 -0.001 -0.001 -0.008
7 8 4px 0.11106 0.00063 0.001 0.000 0.000
7 9 4Pdxy 0.01270 0.00263 -0.000 -0.000 0.003
7 10 4Pdyz 0.00904 0.00148 0.000 0.000 0.001
7 11 4Pdz2 0.01227 0.00263 0.000 0.000 0.003
7 12 4Pdxz 0.00957 0.00205 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01189 0.00274 -0.000 -0.000 0.003
7 Total 7.02622 0.07417 0.000 0.000 -0.074
8 1 4s 1.87269 0.01144 -0.000 0.000 -0.011
8 2 4s 0.04292 0.00505 0.000 0.000 0.005
8 3 4py 1.39933 0.07792 0.000 0.000 -0.078
8 4 4pz 1.70298 0.02135 -0.005 -0.000 -0.021
8 5 4px 1.81015 0.02815 0.004 0.000 0.028
8 6 4py 0.14248 0.00514 -0.000 -0.000 0.005
8 7 4pz 0.01258 0.00772 0.001 0.000 -0.008
8 8 4px -0.00462 0.01057 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01134 0.00264 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00225 -0.000 -0.000 0.002
8 11 4Pdz2 0.01197 0.00245 -0.000 0.000 0.002
8 12 4Pdxz 0.00866 0.00113 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00243 0.000 0.000 0.002
8 Total 7.03289 0.07937 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00339 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 46
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.434280 0.000000 0.000000
-3.217140 5.572250 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.434280 6.434280 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.5827
<dSpData1D:S at geom step 46
<sparsity:sparsity for geom step 46
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 47
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 46
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00045 -0.00078 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.347 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201105 -3933.196786 -3933.196786 0.000628 -4.706444 0.004602
spin moment: {S} , |S| = { -0.00046 -0.00079 6.00340 } 6.00340
scf: 2 -3933.196794 -3933.196781 -3933.196781 0.000157 -4.705511 0.007798
spin moment: {S} , |S| = { -0.00046 -0.00079 6.00339 } 6.00339
scf: 3 -3933.196763 -3933.196787 -3933.196787 0.000106 -4.706100 0.000823
spin moment: {S} , |S| = { -0.00046 -0.00079 6.00340 } 6.00340
scf: 4 -3933.196789 -3933.196787 -3933.196787 0.000008 -4.706063 0.000385
spin moment: {S} , |S| = { -0.00046 -0.00079 6.00340 } 6.00340
scf: 5 -3933.196788 -3933.196787 -3933.196787 0.000018 -4.705983 0.000089
spin moment: {S} , |S| = { -0.00046 -0.00080 6.00340 } 6.00340
scf: 6 -3933.196787 -3933.196787 -3933.196787 0.000003 -4.705977 0.000063
spin moment: {S} , |S| = { -0.00046 -0.00080 6.00340 } 6.00340
scf: 7 -3933.196787 -3933.196787 -3933.196787 0.000004 -4.705973 0.000017
spin moment: {S} , |S| = { -0.00046 -0.00080 6.00340 } 6.00340
scf: 8 -3933.196787 -3933.196787 -3933.196787 0.000002 -4.705975 0.000010
spin moment: {S} , |S| = { -0.00046 -0.00080 6.00340 } 6.00340
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000017814
max |H_out - H_in| (eV) : 0.0000096157
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1968
spin moment: {S} , |S| = { -0.00046 -0.00080 6.00340 } 6.00340
siesta: Atomic forces (eV/Ang):
1 0.094026 -0.054286 0.000000
2 -0.074930 0.043261 -0.000001
3 0.005913 0.042854 -0.009161
4 -0.018467 -0.036041 -0.046038
5 0.036420 0.024607 -0.007566
6 -0.003100 -0.043845 0.007566
7 0.021979 0.034013 0.046038
8 -0.034157 -0.026548 0.009160
----------------------------------------
Tot 0.027685 -0.015984 -0.000001
----------------------------------------
Max 0.094026
Res 0.038014 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.094026 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.42 -0.07 -0.32 0.15 0.08 0.30
(Free)E + p*V (eV/cell) -3933.0149
Target enthalpy (eV/cell) -3933.1968
siesta: Stress tensor (static) (eV/Ang**3):
-0.000265 0.000190 0.000053
0.000190 -0.000045 0.000092
0.000053 0.000092 -0.000198
siesta: Pressure (static): 0.27091875 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000265 0.000190 0.000053
0.000190 -0.000045 0.000092
0.000053 0.000092 -0.000198
siesta: Pressure (total): 0.27091875 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26452 0.03190 -0.000 -0.000 0.032
1 2 4s 0.85219 0.04269 -0.000 -0.000 0.043
1 3 4py 0.21270 0.03229 -0.000 -0.000 0.032
1 4 4pz 0.21739 0.02617 -0.000 -0.000 0.026
1 5 4px 0.21140 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.12278 0.68373 0.008 -0.000 0.684
1 7 3dyz 1.02058 0.41066 -0.009 -0.000 0.411
1 8 3dz2 1.19457 0.93719 -0.000 -0.000 0.937
1 9 3dxz 1.01902 0.41119 0.009 -0.000 0.411
1 10 3dx2-y2 1.12080 0.68171 -0.008 -0.000 0.682
1 11 3dxy -0.16115 0.01967 -0.004 0.000 -0.019
1 12 3dyz -0.18300 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11400 0.02340 0.000 0.000 -0.023
1 14 3dxz -0.18099 0.00548 -0.004 0.000 0.004
1 15 3dx2-y2 -0.16005 0.01920 0.004 -0.000 -0.019
1 Total 5.90769 3.23481 -0.000 -0.000 3.235
2 1 4s -0.26452 0.03190 -0.000 -0.000 0.032
2 2 4s 0.85219 0.04268 -0.000 -0.000 0.043
2 3 4py 0.21270 0.03229 -0.000 -0.000 0.032
2 4 4pz 0.21738 0.02617 -0.000 -0.000 0.026
2 5 4px 0.21140 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.12275 0.68374 0.008 -0.000 0.684
2 7 3dyz 1.02056 0.41069 -0.009 -0.000 0.411
2 8 3dz2 1.19457 0.93719 -0.000 -0.000 0.937
2 9 3dxz 1.01901 0.41115 0.009 -0.000 0.411
2 10 3dx2-y2 1.12083 0.68171 -0.008 -0.000 0.682
2 11 3dxy -0.16116 0.01970 -0.004 0.000 -0.019
2 12 3dyz -0.18301 0.00536 0.004 -0.000 0.003
2 13 3dz2 -0.11400 0.02340 0.000 0.000 -0.023
2 14 3dxz -0.18097 0.00547 -0.004 0.000 0.004
2 15 3dx2-y2 -0.16004 0.01918 0.004 -0.000 -0.019
2 Total 5.90769 3.23480 -0.000 -0.000 3.235
----------------------------------------------------------------
Total 11.81538 6.46961 -0.001 -0.001 6.470
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87267 0.01143 0.000 -0.000 -0.011
3 2 4s 0.04293 0.00504 -0.000 0.000 0.005
3 3 4py 1.71044 0.00454 0.000 0.004 0.002
3 4 4pz 1.70261 0.02143 0.002 -0.004 -0.021
3 5 4px 1.49904 0.05223 -0.002 0.000 -0.052
3 6 4py 0.03093 0.00676 0.000 -0.001 -0.007
3 7 4pz 0.01274 0.00772 -0.001 0.001 -0.008
3 8 4px 0.10707 0.00137 0.000 -0.000 0.001
3 9 4Pdxy 0.01237 0.00247 -0.000 0.000 0.002
3 10 4Pdyz 0.00898 0.00142 0.000 -0.000 0.001
3 11 4Pdz2 0.01198 0.00245 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00196 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00260 -0.000 0.000 0.003
3 Total 7.03282 0.07930 0.000 -0.000 -0.079
4 1 4s 1.87142 0.01130 0.000 0.000 -0.011
4 2 4s 0.04361 0.00496 -0.000 -0.000 0.005
4 3 4py 1.69868 0.00470 0.000 -0.004 0.003
4 4 4pz 1.69763 0.01830 0.003 0.004 -0.018
4 5 4px 1.49454 0.04971 -0.002 0.000 -0.050
4 6 4py 0.03721 0.00707 0.000 0.001 -0.007
4 7 4pz 0.01704 0.00838 -0.001 -0.001 -0.008
4 8 4px 0.11094 0.00064 0.001 0.000 0.000
4 9 4Pdxy 0.01269 0.00262 -0.000 -0.000 0.003
4 10 4Pdyz 0.00903 0.00148 0.000 0.000 0.001
4 11 4Pdz2 0.01226 0.00262 0.000 0.000 0.003
4 12 4Pdxz 0.00956 0.00205 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01188 0.00273 -0.000 -0.000 0.003
4 Total 7.02648 0.07440 0.000 0.000 -0.074
5 1 4s 1.87271 0.01143 -0.000 0.000 -0.011
5 2 4s 0.04292 0.00504 0.000 0.000 0.005
5 3 4py 1.39964 0.07794 0.000 0.000 -0.078
5 4 4pz 1.70293 0.02139 -0.005 -0.000 -0.021
5 5 4px 1.81020 0.02814 0.004 0.000 0.028
5 6 4py 0.14232 0.00516 -0.000 -0.000 0.005
5 7 4pz 0.01258 0.00772 0.001 0.000 -0.008
5 8 4px -0.00463 0.01056 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01132 0.00263 -0.000 0.000 0.003
5 10 4Pdyz 0.00974 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01197 0.00245 -0.000 0.000 0.002
5 12 4Pdxz 0.00865 0.00113 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00242 0.000 0.000 0.002
5 Total 7.03301 0.07941 -0.001 0.000 -0.079
6 1 4s 1.87271 0.01143 0.000 -0.000 -0.011
6 2 4s 0.04292 0.00504 -0.000 0.000 0.005
6 3 4py 1.71039 0.00448 0.000 0.004 0.002
6 4 4pz 1.70293 0.02139 0.002 -0.004 -0.021
6 5 4px 1.49946 0.05231 -0.002 0.000 -0.052
6 6 4py 0.03088 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01258 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10681 0.00142 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00897 0.00142 0.000 -0.000 0.001
6 11 4Pdz2 0.01197 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00942 0.00196 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00259 -0.000 0.000 0.003
6 Total 7.03301 0.07941 0.000 -0.000 -0.079
7 1 4s 1.87142 0.01130 0.000 0.000 -0.011
7 2 4s 0.04361 0.00496 -0.000 -0.000 0.005
7 3 4py 1.69848 0.00471 0.000 -0.004 0.003
7 4 4pz 1.69763 0.01830 0.003 0.004 -0.018
7 5 4px 1.49474 0.04971 -0.002 0.000 -0.050
7 6 4py 0.03732 0.00709 0.000 0.001 -0.007
7 7 4pz 0.01704 0.00838 -0.001 -0.001 -0.008
7 8 4px 0.11083 0.00065 0.001 0.000 0.000
7 9 4Pdxy 0.01269 0.00262 -0.000 -0.000 0.003
7 10 4Pdyz 0.00903 0.00148 0.000 0.000 0.001
7 11 4Pdz2 0.01226 0.00262 0.000 0.000 0.003
7 12 4Pdxz 0.00956 0.00205 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01188 0.00273 -0.000 -0.000 0.003
7 Total 7.02648 0.07440 0.000 0.000 -0.074
8 1 4s 1.87267 0.01143 -0.000 0.000 -0.011
8 2 4s 0.04293 0.00504 0.000 0.000 0.005
8 3 4py 1.39920 0.07789 0.000 0.000 -0.078
8 4 4pz 1.70261 0.02143 -0.005 -0.000 -0.021
8 5 4px 1.81028 0.02829 0.004 0.000 0.028
8 6 4py 0.14258 0.00512 -0.000 -0.000 0.005
8 7 4pz 0.01274 0.00772 0.001 0.000 -0.008
8 8 4px -0.00457 0.01058 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01133 0.00264 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00225 -0.000 -0.000 0.002
8 11 4Pdz2 0.01198 0.00245 -0.000 -0.000 0.002
8 12 4Pdxz 0.00865 0.00113 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00242 0.000 0.000 0.002
8 Total 7.03282 0.07930 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00340 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 47
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.434647 0.000000 0.000000
-3.217323 5.572568 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.434647 6.434647 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.7054
<dSpData1D:S at geom step 47
<sparsity:sparsity for geom step 47
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 48
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 47
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00046 -0.00080 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.180 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201498 -3933.197202 -3933.197202 0.000630 -4.706447 0.004604
spin moment: {S} , |S| = { -0.00046 -0.00080 6.00340 } 6.00340
scf: 2 -3933.197211 -3933.197198 -3933.197198 0.000157 -4.705516 0.007807
spin moment: {S} , |S| = { -0.00047 -0.00081 6.00340 } 6.00340
scf: 3 -3933.197180 -3933.197204 -3933.197204 0.000106 -4.706105 0.000820
spin moment: {S} , |S| = { -0.00047 -0.00081 6.00340 } 6.00340
scf: 4 -3933.197206 -3933.197204 -3933.197204 0.000008 -4.706067 0.000384
spin moment: {S} , |S| = { -0.00047 -0.00081 6.00340 } 6.00340
scf: 5 -3933.197204 -3933.197204 -3933.197204 0.000018 -4.705988 0.000086
spin moment: {S} , |S| = { -0.00047 -0.00081 6.00340 } 6.00340
scf: 6 -3933.197204 -3933.197204 -3933.197204 0.000004 -4.705981 0.000061
spin moment: {S} , |S| = { -0.00047 -0.00081 6.00340 } 6.00340
scf: 7 -3933.197204 -3933.197204 -3933.197204 0.000003 -4.705977 0.000017
spin moment: {S} , |S| = { -0.00047 -0.00081 6.00340 } 6.00340
scf: 8 -3933.197204 -3933.197204 -3933.197204 0.000002 -4.705980 0.000010
spin moment: {S} , |S| = { -0.00047 -0.00082 6.00340 } 6.00340
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000017747
max |H_out - H_in| (eV) : 0.0000096357
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1972
spin moment: {S} , |S| = { -0.00047 -0.00082 6.00340 } 6.00340
siesta: Atomic forces (eV/Ang):
1 0.083956 -0.048472 0.000000
2 -0.069472 0.040110 -0.000000
3 0.007334 0.040734 -0.007147
4 -0.017310 -0.035497 -0.042386
5 0.034691 0.024075 -0.005000
6 -0.003504 -0.042081 0.005000
7 0.022087 0.032739 0.042386
8 -0.031609 -0.026719 0.007146
----------------------------------------
Tot 0.026174 -0.015112 -0.000001
----------------------------------------
Max 0.083956
Res 0.035172 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.083956 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.41 -0.07 -0.28 0.14 0.08 0.30
(Free)E + p*V (eV/cell) -3933.0254
Target enthalpy (eV/cell) -3933.1972
siesta: Stress tensor (static) (eV/Ang**3):
-0.000259 0.000186 0.000051
0.000186 -0.000045 0.000088
0.000051 0.000088 -0.000175
siesta: Pressure (static): 0.25584167 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000259 0.000186 0.000051
0.000186 -0.000045 0.000088
0.000051 0.000088 -0.000175
siesta: Pressure (total): 0.25584167 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26468 0.03197 -0.000 -0.000 0.032
1 2 4s 0.85222 0.04263 -0.000 -0.000 0.043
1 3 4py 0.21264 0.03228 -0.000 -0.000 0.032
1 4 4pz 0.21747 0.02617 -0.000 -0.000 0.026
1 5 4px 0.21140 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.12258 0.68386 0.008 -0.000 0.684
1 7 3dyz 1.02054 0.41048 -0.009 -0.000 0.410
1 8 3dz2 1.19456 0.93724 -0.000 -0.000 0.937
1 9 3dxz 1.01907 0.41108 0.009 -0.000 0.411
1 10 3dx2-y2 1.12065 0.68183 -0.008 -0.000 0.682
1 11 3dxy -0.16093 0.01958 -0.004 0.000 -0.019
1 12 3dyz -0.18303 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11401 0.02342 0.000 0.000 -0.023
1 14 3dxz -0.18108 0.00549 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15990 0.01914 0.004 -0.000 -0.019
1 Total 5.90750 3.23495 -0.000 -0.000 3.235
2 1 4s -0.26468 0.03197 -0.000 -0.000 0.032
2 2 4s 0.85222 0.04263 -0.000 -0.000 0.043
2 3 4py 0.21264 0.03228 -0.000 -0.000 0.032
2 4 4pz 0.21747 0.02617 -0.000 -0.000 0.026
2 5 4px 0.21141 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.12253 0.68386 0.008 -0.000 0.684
2 7 3dyz 1.02052 0.41053 -0.009 -0.000 0.410
2 8 3dz2 1.19456 0.93724 -0.000 -0.000 0.937
2 9 3dxz 1.01905 0.41103 0.009 -0.000 0.411
2 10 3dx2-y2 1.12069 0.68183 -0.008 -0.000 0.682
2 11 3dxy -0.16094 0.01962 -0.004 0.000 -0.019
2 12 3dyz -0.18304 0.00536 0.004 -0.000 0.003
2 13 3dz2 -0.11401 0.02342 0.000 0.000 -0.023
2 14 3dxz -0.18104 0.00548 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15987 0.01911 0.004 -0.000 -0.019
2 Total 5.90750 3.23494 -0.000 -0.000 3.235
----------------------------------------------------------------
Total 11.81500 6.46990 -0.001 -0.001 6.470
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87265 0.01142 0.000 -0.000 -0.011
3 2 4s 0.04295 0.00504 -0.000 0.000 0.005
3 3 4py 1.71037 0.00456 0.000 0.004 0.002
3 4 4pz 1.70224 0.02152 0.002 -0.004 -0.021
3 5 4px 1.49912 0.05212 -0.002 0.000 -0.052
3 6 4py 0.03104 0.00676 0.000 -0.001 -0.007
3 7 4pz 0.01290 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10711 0.00135 0.000 -0.000 0.001
3 9 4Pdxy 0.01237 0.00247 -0.000 0.000 0.002
3 10 4Pdyz 0.00897 0.00142 0.000 -0.000 0.001
3 11 4Pdz2 0.01199 0.00246 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00196 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00260 -0.000 0.000 0.003
3 Total 7.03276 0.07924 0.000 -0.000 -0.079
4 1 4s 1.87145 0.01130 0.000 0.000 -0.011
4 2 4s 0.04360 0.00496 -0.000 -0.000 0.005
4 3 4py 1.69910 0.00468 0.000 -0.004 0.003
4 4 4pz 1.69780 0.01846 0.003 0.004 -0.018
4 5 4px 1.49480 0.04980 -0.002 0.000 -0.050
4 6 4py 0.03700 0.00704 0.000 0.001 -0.007
4 7 4pz 0.01688 0.00835 -0.001 -0.001 -0.008
4 8 4px 0.11075 0.00066 0.001 0.000 0.000
4 9 4Pdxy 0.01267 0.00261 -0.000 -0.000 0.003
4 10 4Pdyz 0.00902 0.00148 0.000 0.000 0.001
4 11 4Pdz2 0.01224 0.00261 0.000 0.000 0.003
4 12 4Pdxz 0.00955 0.00205 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01187 0.00273 -0.000 -0.000 0.003
4 Total 7.02674 0.07463 0.000 0.000 -0.075
5 1 4s 1.87270 0.01142 -0.000 0.000 -0.011
5 2 4s 0.04293 0.00504 0.000 0.000 0.005
5 3 4py 1.39968 0.07793 0.000 0.000 -0.078
5 4 4pz 1.70268 0.02145 -0.005 -0.000 -0.021
5 5 4px 1.81030 0.02823 0.004 0.000 0.028
5 6 4py 0.14233 0.00516 -0.000 -0.000 0.005
5 7 4pz 0.01268 0.00772 0.001 0.000 -0.008
5 8 4px -0.00461 0.01057 -0.001 -0.000 -0.011
5 9 4Pdxy 0.01132 0.00263 -0.000 0.000 0.003
5 10 4Pdyz 0.00974 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01197 0.00245 -0.000 -0.000 0.002
5 12 4Pdxz 0.00864 0.00113 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00242 0.000 0.000 0.002
5 Total 7.03301 0.07938 -0.001 0.000 -0.079
6 1 4s 1.87270 0.01142 0.000 -0.000 -0.011
6 2 4s 0.04293 0.00504 -0.000 0.000 0.005
6 3 4py 1.71030 0.00448 0.000 0.004 0.002
6 4 4pz 1.70268 0.02145 0.002 -0.004 -0.021
6 5 4px 1.49968 0.05223 -0.002 0.000 -0.052
6 6 4py 0.03096 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01268 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10676 0.00141 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00896 0.00142 0.000 -0.000 0.001
6 11 4Pdz2 0.01197 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00942 0.00196 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00259 -0.000 0.000 0.003
6 Total 7.03301 0.07938 0.000 -0.000 -0.079
7 1 4s 1.87145 0.01130 0.000 0.000 -0.011
7 2 4s 0.04360 0.00496 -0.000 -0.000 0.005
7 3 4py 1.69882 0.00469 0.000 -0.004 0.003
7 4 4pz 1.69780 0.01846 0.003 0.004 -0.018
7 5 4px 1.49507 0.04980 -0.002 0.000 -0.050
7 6 4py 0.03715 0.00708 0.000 0.001 -0.007
7 7 4pz 0.01688 0.00835 -0.001 -0.001 -0.008
7 8 4px 0.11060 0.00068 0.001 0.000 0.000
7 9 4Pdxy 0.01267 0.00261 -0.000 -0.000 0.003
7 10 4Pdyz 0.00902 0.00148 0.000 0.000 0.001
7 11 4Pdz2 0.01224 0.00261 0.000 0.000 0.003
7 12 4Pdxz 0.00956 0.00205 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01187 0.00273 -0.000 -0.000 0.003
7 Total 7.02674 0.07463 0.000 0.000 -0.075
8 1 4s 1.87265 0.01142 -0.000 0.000 -0.011
8 2 4s 0.04295 0.00504 0.000 0.000 0.005
8 3 4py 1.39908 0.07786 0.000 0.000 -0.078
8 4 4pz 1.70224 0.02152 -0.005 -0.000 -0.021
8 5 4px 1.81040 0.02843 0.004 0.000 0.028
8 6 4py 0.14267 0.00510 -0.000 -0.000 0.005
8 7 4pz 0.01290 0.00773 0.001 0.000 -0.008
8 8 4px -0.00452 0.01060 -0.001 -0.000 -0.011
8 9 4Pdxy 0.01133 0.00264 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00225 -0.000 -0.000 0.002
8 11 4Pdz2 0.01199 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00865 0.00114 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00242 0.000 0.000 0.002
8 Total 7.03276 0.07924 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00340 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 48
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.435014 0.000000 0.000000
-3.217507 5.572886 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.435014 6.435014 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.8282
<dSpData1D:S at geom step 48
<sparsity:sparsity for geom step 48
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 49
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 48
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00047 -0.00081 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1458.014 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201858 -3933.197586 -3933.197586 0.000631 -4.705977 0.004605
spin moment: {S} , |S| = { -0.00047 -0.00082 6.00340 } 6.00340
scf: 2 -3933.197595 -3933.197581 -3933.197581 0.000157 -4.705048 0.007816
spin moment: {S} , |S| = { -0.00048 -0.00083 6.00340 } 6.00340
scf: 3 -3933.197563 -3933.197587 -3933.197587 0.000107 -4.706143 0.000818
spin moment: {S} , |S| = { -0.00048 -0.00082 6.00340 } 6.00340
scf: 4 -3933.197589 -3933.197587 -3933.197587 0.000007 -4.706105 0.000382
spin moment: {S} , |S| = { -0.00048 -0.00082 6.00340 } 6.00340
scf: 5 -3933.197588 -3933.197587 -3933.197587 0.000018 -4.706026 0.000084
spin moment: {S} , |S| = { -0.00048 -0.00083 6.00340 } 6.00340
scf: 6 -3933.197588 -3933.197587 -3933.197587 0.000004 -4.706020 0.000059
spin moment: {S} , |S| = { -0.00048 -0.00083 6.00340 } 6.00340
scf: 7 -3933.197587 -3933.197587 -3933.197587 0.000003 -4.706016 0.000017
spin moment: {S} , |S| = { -0.00048 -0.00083 6.00340 } 6.00340
scf: 8 -3933.197587 -3933.197587 -3933.197587 0.000002 -4.706019 0.000010
spin moment: {S} , |S| = { -0.00048 -0.00084 6.00340 } 6.00340
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000017704
max |H_out - H_in| (eV) : 0.0000096588
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1976
spin moment: {S} , |S| = { -0.00048 -0.00084 6.00340 } 6.00340
siesta: Atomic forces (eV/Ang):
1 0.073703 -0.042552 -0.000000
2 -0.064327 0.037139 -0.000001
3 0.008753 0.038621 -0.005139
4 -0.016159 -0.034952 -0.038742
5 0.032970 0.023545 -0.002438
6 -0.003905 -0.040325 0.002438
7 0.022189 0.031470 0.038741
8 -0.029070 -0.026891 0.005139
----------------------------------------
Tot 0.024154 -0.013945 -0.000001
----------------------------------------
Max 0.073703
Res 0.032411 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.073703 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.41 -0.07 -0.25 0.14 0.08 0.29
(Free)E + p*V (eV/cell) -3933.0359
Target enthalpy (eV/cell) -3933.1976
siesta: Stress tensor (static) (eV/Ang**3):
-0.000253 0.000181 0.000049
0.000181 -0.000044 0.000085
0.000049 0.000085 -0.000153
siesta: Pressure (static): 0.24081820 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000253 0.000181 0.000049
0.000181 -0.000044 0.000085
0.000049 0.000085 -0.000153
siesta: Pressure (total): 0.24081820 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26485 0.03204 -0.000 -0.000 0.032
1 2 4s 0.85225 0.04257 -0.000 -0.000 0.043
1 3 4py 0.21259 0.03226 -0.000 -0.000 0.032
1 4 4pz 0.21755 0.02618 -0.000 -0.000 0.026
1 5 4px 0.21140 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.12238 0.68398 0.008 -0.000 0.684
1 7 3dyz 1.02050 0.41030 -0.009 -0.000 0.410
1 8 3dz2 1.19455 0.93729 -0.000 -0.000 0.937
1 9 3dxz 1.01911 0.41098 0.009 -0.000 0.411
1 10 3dx2-y2 1.12049 0.68194 -0.008 -0.000 0.682
1 11 3dxy -0.16070 0.01950 -0.004 0.000 -0.019
1 12 3dyz -0.18305 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11402 0.02344 0.000 0.000 -0.023
1 14 3dxz -0.18116 0.00550 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15975 0.01908 0.004 -0.000 -0.019
1 Total 5.90731 3.23510 -0.000 -0.000 3.235
2 1 4s -0.26484 0.03204 -0.000 -0.000 0.032
2 2 4s 0.85224 0.04257 -0.000 -0.000 0.043
2 3 4py 0.21258 0.03227 -0.000 -0.000 0.032
2 4 4pz 0.21755 0.02617 -0.000 -0.000 0.026
2 5 4px 0.21141 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.12232 0.68398 0.008 -0.000 0.684
2 7 3dyz 1.02048 0.41036 -0.009 -0.000 0.410
2 8 3dz2 1.19455 0.93728 -0.000 -0.000 0.937
2 9 3dxz 1.01910 0.41091 0.009 -0.000 0.411
2 10 3dx2-y2 1.12055 0.68195 -0.008 -0.000 0.682
2 11 3dxy -0.16072 0.01954 -0.004 0.000 -0.019
2 12 3dyz -0.18307 0.00537 0.004 -0.000 0.003
2 13 3dz2 -0.11402 0.02344 0.000 0.000 -0.023
2 14 3dxz -0.18112 0.00549 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15972 0.01904 0.004 -0.000 -0.019
2 Total 5.90730 3.23508 -0.000 -0.001 3.235
----------------------------------------------------------------
Total 11.81461 6.47018 -0.001 -0.001 6.470
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87263 0.01142 0.000 -0.000 -0.011
3 2 4s 0.04297 0.00503 -0.000 0.000 0.005
3 3 4py 1.71029 0.00458 0.000 0.004 0.002
3 4 4pz 1.70187 0.02160 0.002 -0.004 -0.021
3 5 4px 1.49919 0.05200 -0.002 0.000 -0.052
3 6 4py 0.03114 0.00677 0.000 -0.001 -0.007
3 7 4pz 0.01305 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10714 0.00132 0.000 -0.000 0.001
3 9 4Pdxy 0.01237 0.00247 -0.000 0.000 0.002
3 10 4Pdyz 0.00897 0.00143 0.000 -0.000 0.001
3 11 4Pdz2 0.01200 0.00246 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00197 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00260 -0.000 0.000 0.003
3 Total 7.03269 0.07918 0.000 -0.000 -0.079
4 1 4s 1.87147 0.01131 0.000 0.000 -0.011
4 2 4s 0.04360 0.00496 -0.000 -0.000 0.005
4 3 4py 1.69951 0.00467 0.000 -0.004 0.003
4 4 4pz 1.69798 0.01862 0.003 0.004 -0.018
4 5 4px 1.49506 0.04989 -0.002 0.000 -0.050
4 6 4py 0.03679 0.00702 0.000 0.001 -0.007
4 7 4pz 0.01672 0.00832 -0.001 -0.001 -0.008
4 8 4px 0.11055 0.00069 0.001 0.000 0.000
4 9 4Pdxy 0.01266 0.00261 -0.000 -0.000 0.003
4 10 4Pdyz 0.00902 0.00147 0.000 0.000 0.001
4 11 4Pdz2 0.01223 0.00261 0.000 0.000 0.003
4 12 4Pdxz 0.00955 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01186 0.00272 -0.000 -0.000 0.003
4 Total 7.02700 0.07486 0.000 0.000 -0.075
5 1 4s 1.87269 0.01142 -0.000 0.000 -0.011
5 2 4s 0.04294 0.00504 0.000 0.000 0.005
5 3 4py 1.39971 0.07792 0.000 0.000 -0.078
5 4 4pz 1.70242 0.02152 -0.005 -0.000 -0.021
5 5 4px 1.81039 0.02831 0.004 0.000 0.028
5 6 4py 0.14233 0.00516 -0.000 -0.000 0.005
5 7 4pz 0.01277 0.00772 0.001 0.000 -0.008
5 8 4px -0.00458 0.01058 -0.001 0.000 -0.011
5 9 4Pdxy 0.01131 0.00264 -0.000 0.000 0.003
5 10 4Pdyz 0.00974 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01197 0.00245 -0.000 -0.000 0.002
5 12 4Pdxz 0.00863 0.00114 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00242 0.000 0.000 0.002
5 Total 7.03301 0.07935 -0.001 0.000 -0.079
6 1 4s 1.87269 0.01142 0.000 -0.000 -0.011
6 2 4s 0.04294 0.00504 -0.000 0.000 0.005
6 3 4py 1.71020 0.00448 0.000 0.004 0.002
6 4 4pz 1.70242 0.02152 0.002 -0.004 -0.021
6 5 4px 1.49990 0.05214 -0.002 0.000 -0.052
6 6 4py 0.03105 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01277 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10670 0.00140 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00895 0.00142 0.000 -0.000 0.001
6 11 4Pdz2 0.01197 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00942 0.00196 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00259 -0.000 0.000 0.003
6 Total 7.03301 0.07935 0.000 -0.000 -0.079
7 1 4s 1.87147 0.01131 0.000 0.000 -0.011
7 2 4s 0.04360 0.00496 -0.000 -0.000 0.005
7 3 4py 1.69916 0.00467 0.000 -0.004 0.003
7 4 4pz 1.69798 0.01862 0.003 0.004 -0.018
7 5 4px 1.49541 0.04990 -0.002 0.000 -0.050
7 6 4py 0.03698 0.00706 0.000 0.001 -0.007
7 7 4pz 0.01672 0.00832 -0.001 -0.001 -0.008
7 8 4px 0.11036 0.00071 0.001 0.000 0.000
7 9 4Pdxy 0.01266 0.00260 -0.000 -0.000 0.003
7 10 4Pdyz 0.00901 0.00147 0.000 0.000 0.001
7 11 4Pdz2 0.01223 0.00261 0.000 0.000 0.003
7 12 4Pdxz 0.00956 0.00204 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01186 0.00272 -0.000 -0.000 0.003
7 Total 7.02700 0.07486 0.000 0.000 -0.075
8 1 4s 1.87263 0.01142 -0.000 0.000 -0.011
8 2 4s 0.04297 0.00503 0.000 -0.000 0.005
8 3 4py 1.39896 0.07782 0.000 0.000 -0.078
8 4 4pz 1.70187 0.02160 -0.005 -0.000 -0.021
8 5 4px 1.81052 0.02857 0.004 0.000 0.028
8 6 4py 0.14276 0.00508 -0.000 -0.000 0.005
8 7 4pz 0.01305 0.00773 0.001 0.000 -0.008
8 8 4px -0.00447 0.01062 -0.001 0.000 -0.011
8 9 4Pdxy 0.01133 0.00265 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00225 -0.000 -0.000 0.002
8 11 4Pdz2 0.01200 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00865 0.00114 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00242 0.000 0.000 0.002
8 Total 7.03269 0.07918 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00340 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 49
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.435381 0.000000 0.000000
-3.217691 5.573204 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.435381 6.435381 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1075.9509
<dSpData1D:S at geom step 49
<sparsity:sparsity for geom step 49
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 50
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 49
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00048 -0.00083 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1457.848 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202186 -3933.197937 -3933.197937 0.000632 -4.706048 0.004607
spin moment: {S} , |S| = { -0.00048 -0.00084 6.00341 } 6.00341
scf: 2 -3933.197946 -3933.197933 -3933.197933 0.000158 -4.705121 0.007826
spin moment: {S} , |S| = { -0.00049 -0.00085 6.00340 } 6.00340
scf: 3 -3933.197914 -3933.197939 -3933.197939 0.000107 -4.705708 0.000816
spin moment: {S} , |S| = { -0.00049 -0.00084 6.00341 } 6.00341
scf: 4 -3933.197941 -3933.197939 -3933.197939 0.000007 -4.705670 0.000382
spin moment: {S} , |S| = { -0.00049 -0.00084 6.00341 } 6.00341
scf: 5 -3933.197939 -3933.197939 -3933.197939 0.000018 -4.705592 0.000082
spin moment: {S} , |S| = { -0.00049 -0.00085 6.00341 } 6.00341
scf: 6 -3933.197939 -3933.197939 -3933.197939 0.000005 -4.705584 0.000054
spin moment: {S} , |S| = { -0.00049 -0.00085 6.00341 } 6.00341
scf: 7 -3933.197939 -3933.197939 -3933.197939 0.000003 -4.705581 0.000018
spin moment: {S} , |S| = { -0.00049 -0.00085 6.00341 } 6.00341
scf: 8 -3933.197939 -3933.197939 -3933.197939 0.000002 -4.705584 0.000010
spin moment: {S} , |S| = { -0.00049 -0.00086 6.00341 } 6.00341
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000017648
max |H_out - H_in| (eV) : 0.0000096866
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1979
spin moment: {S} , |S| = { -0.00049 -0.00086 6.00341 } 6.00341
siesta: Atomic forces (eV/Ang):
1 0.063269 -0.036528 0.000000
2 -0.059493 0.034349 -0.000001
3 0.010166 0.036517 -0.003136
4 -0.015010 -0.034406 -0.035106
5 0.031259 0.023015 0.000119
6 -0.004302 -0.038578 -0.000119
7 0.022292 0.030202 0.035105
8 -0.026542 -0.027063 0.003136
----------------------------------------
Tot 0.021639 -0.012493 -0.000001
----------------------------------------
Max 0.063269
Res 0.029753 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.063269 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.40 -0.07 -0.21 0.13 0.08 0.28
(Free)E + p*V (eV/cell) -3933.0462
Target enthalpy (eV/cell) -3933.1979
siesta: Stress tensor (static) (eV/Ang**3):
-0.000248 0.000176 0.000047
0.000176 -0.000044 0.000082
0.000047 0.000082 -0.000131
siesta: Pressure (static): 0.22593102 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000248 0.000176 0.000047
0.000176 -0.000044 0.000082
0.000047 0.000082 -0.000131
siesta: Pressure (total): 0.22593102 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26501 0.03211 -0.000 -0.000 0.032
1 2 4s 0.85227 0.04252 -0.000 -0.000 0.043
1 3 4py 0.21253 0.03225 -0.000 -0.000 0.032
1 4 4pz 0.21764 0.02618 -0.000 -0.000 0.026
1 5 4px 0.21140 0.03212 0.000 -0.000 0.032
1 6 3dxy 1.12218 0.68410 0.008 -0.000 0.684
1 7 3dyz 1.02047 0.41012 -0.009 -0.000 0.410
1 8 3dz2 1.19455 0.93734 -0.000 -0.000 0.937
1 9 3dxz 1.01916 0.41088 0.009 -0.000 0.411
1 10 3dx2-y2 1.12034 0.68206 -0.008 -0.000 0.682
1 11 3dxy -0.16047 0.01941 -0.004 0.000 -0.019
1 12 3dyz -0.18308 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11403 0.02346 0.000 0.000 -0.023
1 14 3dxz -0.18124 0.00551 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15960 0.01902 0.004 -0.000 -0.019
1 Total 5.90711 3.23524 -0.000 -0.000 3.235
2 1 4s -0.26501 0.03211 -0.000 -0.000 0.032
2 2 4s 0.85227 0.04251 -0.000 -0.000 0.043
2 3 4py 0.21252 0.03226 -0.000 -0.000 0.032
2 4 4pz 0.21763 0.02618 -0.000 -0.000 0.026
2 5 4px 0.21141 0.03211 0.000 -0.000 0.032
2 6 3dxy 1.12211 0.68410 0.008 -0.000 0.684
2 7 3dyz 1.02044 0.41020 -0.009 -0.000 0.410
2 8 3dz2 1.19455 0.93733 -0.000 -0.000 0.937
2 9 3dxz 1.01915 0.41079 0.009 -0.000 0.411
2 10 3dx2-y2 1.12041 0.68207 -0.008 -0.000 0.682
2 11 3dxy -0.16050 0.01946 -0.004 0.000 -0.019
2 12 3dyz -0.18310 0.00537 0.004 -0.000 0.003
2 13 3dz2 -0.11402 0.02346 0.000 0.000 -0.023
2 14 3dxz -0.18119 0.00550 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15956 0.01898 0.004 -0.000 -0.019
2 Total 5.90711 3.23523 -0.000 -0.001 3.235
----------------------------------------------------------------
Total 11.81422 6.47047 -0.001 -0.001 6.470
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87261 0.01141 0.000 -0.000 -0.011
3 2 4s 0.04299 0.00503 -0.000 0.000 0.005
3 3 4py 1.71022 0.00460 0.000 0.004 0.002
3 4 4pz 1.70150 0.02168 0.002 -0.004 -0.021
3 5 4px 1.49927 0.05188 -0.002 0.000 -0.052
3 6 4py 0.03125 0.00677 0.000 -0.001 -0.007
3 7 4pz 0.01321 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10717 0.00129 0.000 -0.000 0.001
3 9 4Pdxy 0.01238 0.00247 -0.000 0.000 0.002
3 10 4Pdyz 0.00896 0.00143 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00246 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00197 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00260 -0.000 0.000 0.003
3 Total 7.03263 0.07912 0.000 -0.000 -0.079
4 1 4s 1.87149 0.01131 0.000 0.000 -0.011
4 2 4s 0.04359 0.00497 -0.000 -0.000 0.005
4 3 4py 1.69993 0.00465 0.000 -0.004 0.002
4 4 4pz 1.69815 0.01879 0.003 0.004 -0.018
4 5 4px 1.49532 0.04998 -0.002 0.000 -0.050
4 6 4py 0.03659 0.00699 0.000 0.001 -0.007
4 7 4pz 0.01657 0.00828 -0.001 -0.001 -0.008
4 8 4px 0.11036 0.00071 0.001 0.000 0.000
4 9 4Pdxy 0.01265 0.00260 -0.000 -0.000 0.003
4 10 4Pdyz 0.00901 0.00147 0.000 0.000 0.001
4 11 4Pdz2 0.01222 0.00260 0.000 0.000 0.003
4 12 4Pdxz 0.00954 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01185 0.00271 -0.000 -0.000 0.003
4 Total 7.02726 0.07509 0.000 0.000 -0.075
5 1 4s 1.87269 0.01141 -0.000 0.000 -0.011
5 2 4s 0.04295 0.00503 0.000 0.000 0.005
5 3 4py 1.39975 0.07791 0.000 0.000 -0.078
5 4 4pz 1.70217 0.02158 -0.005 -0.000 -0.021
5 5 4px 1.81049 0.02840 0.004 0.000 0.028
5 6 4py 0.14233 0.00515 -0.000 -0.000 0.005
5 7 4pz 0.01287 0.00772 0.001 0.000 -0.008
5 8 4px -0.00455 0.01059 -0.001 0.000 -0.011
5 9 4Pdxy 0.01131 0.00264 -0.000 0.000 0.003
5 10 4Pdyz 0.00974 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01198 0.00245 -0.000 -0.000 0.002
5 12 4Pdxz 0.00863 0.00114 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00242 0.000 0.000 0.002
5 Total 7.03301 0.07933 -0.001 0.000 -0.079
6 1 4s 1.87269 0.01141 0.000 -0.000 -0.011
6 2 4s 0.04295 0.00503 -0.000 0.000 0.005
6 3 4py 1.71011 0.00448 0.000 0.004 0.002
6 4 4pz 1.70217 0.02158 0.002 -0.004 -0.021
6 5 4px 1.50012 0.05205 -0.002 0.000 -0.052
6 6 4py 0.03114 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01287 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10664 0.00139 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00894 0.00143 0.000 -0.000 0.001
6 11 4Pdz2 0.01198 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00942 0.00196 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00259 -0.000 0.000 0.003
6 Total 7.03301 0.07933 0.000 -0.000 -0.079
7 1 4s 1.87149 0.01131 0.000 0.000 -0.011
7 2 4s 0.04359 0.00497 -0.000 -0.000 0.005
7 3 4py 1.69950 0.00466 0.000 -0.004 0.003
7 4 4pz 1.69815 0.01879 0.003 0.004 -0.018
7 5 4px 1.49574 0.04999 -0.002 0.000 -0.050
7 6 4py 0.03682 0.00705 0.000 0.001 -0.007
7 7 4pz 0.01657 0.00828 -0.001 -0.001 -0.008
7 8 4px 0.11013 0.00074 0.001 0.000 0.001
7 9 4Pdxy 0.01265 0.00259 -0.000 -0.000 0.003
7 10 4Pdyz 0.00900 0.00147 0.000 0.000 0.001
7 11 4Pdz2 0.01222 0.00260 0.000 0.000 0.003
7 12 4Pdxz 0.00955 0.00204 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01185 0.00272 -0.000 -0.000 0.003
7 Total 7.02726 0.07509 0.000 0.000 -0.075
8 1 4s 1.87261 0.01141 -0.000 0.000 -0.011
8 2 4s 0.04299 0.00503 0.000 -0.000 0.005
8 3 4py 1.39884 0.07779 0.000 0.000 -0.078
8 4 4pz 1.70150 0.02168 -0.005 -0.000 -0.021
8 5 4px 1.81065 0.02871 0.004 0.000 0.028
8 6 4py 0.14285 0.00506 -0.000 -0.000 0.005
8 7 4pz 0.01321 0.00773 0.001 0.000 -0.008
8 8 4px -0.00442 0.01063 -0.001 0.000 -0.011
8 9 4Pdxy 0.01133 0.00265 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00225 -0.000 -0.000 0.002
8 11 4Pdz2 0.01201 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00864 0.00114 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00242 0.000 -0.000 0.002
8 Total 7.03263 0.07912 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00341 -0.000 -0.001 6.003
====================================
Begin CG opt. move = 50
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.435748 0.000000 0.000000
-3.217874 5.573522 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.435748 6.435748 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1076.0737
<dSpData1D:S at geom step 50
<sparsity:sparsity for geom step 50
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 51
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 50
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00049 -0.00085 6.00348 } 6.00348
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1457.681 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202482 -3933.198256 -3933.198256 0.000634 -4.706154 0.004608
spin moment: {S} , |S| = { -0.00050 -0.00086 6.00341 } 6.00341
scf: 2 -3933.198266 -3933.198252 -3933.198252 0.000158 -4.705228 0.007835
spin moment: {S} , |S| = { -0.00050 -0.00086 6.00341 } 6.00341
scf: 3 -3933.198233 -3933.198258 -3933.198258 0.000107 -4.705815 0.000813
spin moment: {S} , |S| = { -0.00050 -0.00086 6.00341 } 6.00341
scf: 4 -3933.198260 -3933.198258 -3933.198258 0.000007 -4.705777 0.000382
spin moment: {S} , |S| = { -0.00050 -0.00086 6.00341 } 6.00341
scf: 5 -3933.198258 -3933.198258 -3933.198258 0.000018 -4.705699 0.000079
spin moment: {S} , |S| = { -0.00050 -0.00087 6.00341 } 6.00341
scf: 6 -3933.198258 -3933.198258 -3933.198258 0.000005 -4.705690 0.000048
spin moment: {S} , |S| = { -0.00050 -0.00087 6.00341 } 6.00341
scf: 7 -3933.198258 -3933.198258 -3933.198258 0.000002 -4.705689 0.000018
spin moment: {S} , |S| = { -0.00050 -0.00087 6.00341 } 6.00341
scf: 8 -3933.198258 -3933.198258 -3933.198258 0.000002 -4.705691 0.000010
spin moment: {S} , |S| = { -0.00051 -0.00088 6.00341 } 6.00341
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000017534
max |H_out - H_in| (eV) : 0.0000097274
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1983
spin moment: {S} , |S| = { -0.00051 -0.00088 6.00341 } 6.00341
siesta: Atomic forces (eV/Ang):
1 0.053505 -0.030891 0.000000
2 -0.054519 0.031477 -0.000001
3 0.011578 0.034422 -0.001143
4 -0.013862 -0.033855 -0.031478
5 0.029558 0.022488 0.002670
6 -0.004696 -0.036842 -0.002671
7 0.022388 0.028932 0.031478
8 -0.024021 -0.027238 0.001142
----------------------------------------
Tot 0.019930 -0.011507 -0.000001
----------------------------------------
Max 0.054519
Res 0.027273 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.054519 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.39 -0.07 -0.17 0.13 0.07 0.28
(Free)E + p*V (eV/cell) -3933.0566
Target enthalpy (eV/cell) -3933.1983
siesta: Stress tensor (static) (eV/Ang**3):
-0.000242 0.000172 0.000045
0.000172 -0.000044 0.000079
0.000046 0.000079 -0.000109
siesta: Pressure (static): 0.21098046 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000242 0.000172 0.000045
0.000172 -0.000044 0.000079
0.000046 0.000079 -0.000109
siesta: Pressure (total): 0.21098046 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26517 0.03218 -0.000 -0.000 0.032
1 2 4s 0.85230 0.04246 -0.000 -0.000 0.042
1 3 4py 0.21247 0.03224 -0.000 -0.000 0.032
1 4 4pz 0.21772 0.02618 -0.000 -0.000 0.026
1 5 4px 0.21139 0.03212 0.000 -0.000 0.032
1 6 3dxy 1.12198 0.68423 0.008 -0.000 0.684
1 7 3dyz 1.02043 0.40994 -0.009 -0.000 0.410
1 8 3dz2 1.19454 0.93738 -0.000 -0.000 0.937
1 9 3dxz 1.01921 0.41077 0.009 -0.000 0.411
1 10 3dx2-y2 1.12019 0.68218 -0.008 -0.000 0.682
1 11 3dxy -0.16025 0.01932 -0.004 0.000 -0.019
1 12 3dyz -0.18310 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11403 0.02348 0.000 0.000 -0.023
1 14 3dxz -0.18132 0.00552 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15944 0.01897 0.004 -0.000 -0.019
1 Total 5.90691 3.23539 -0.000 -0.000 3.235
2 1 4s -0.26517 0.03218 -0.000 -0.000 0.032
2 2 4s 0.85230 0.04246 -0.000 -0.000 0.042
2 3 4py 0.21246 0.03225 -0.000 -0.000 0.032
2 4 4pz 0.21771 0.02618 -0.000 -0.000 0.026
2 5 4px 0.21141 0.03210 0.000 -0.000 0.032
2 6 3dxy 1.12189 0.68422 0.008 -0.000 0.684
2 7 3dyz 1.02040 0.41003 -0.009 -0.000 0.410
2 8 3dz2 1.19454 0.93738 -0.000 -0.000 0.937
2 9 3dxz 1.01919 0.41067 0.009 -0.000 0.411
2 10 3dx2-y2 1.12027 0.68218 -0.008 -0.000 0.682
2 11 3dxy -0.16028 0.01939 -0.004 0.000 -0.019
2 12 3dyz -0.18313 0.00537 0.004 -0.000 0.003
2 13 3dz2 -0.11403 0.02348 0.000 0.000 -0.023
2 14 3dxz -0.18126 0.00551 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15940 0.01891 0.004 -0.000 -0.019
2 Total 5.90691 3.23537 -0.000 -0.001 3.235
----------------------------------------------------------------
Total 11.81382 6.47076 -0.001 -0.001 6.471
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87260 0.01140 0.000 -0.000 -0.011
3 2 4s 0.04301 0.00503 -0.000 0.000 0.005
3 3 4py 1.71015 0.00462 0.000 0.004 0.002
3 4 4pz 1.70113 0.02177 0.002 -0.004 -0.021
3 5 4px 1.49934 0.05176 -0.002 0.000 -0.052
3 6 4py 0.03136 0.00678 0.000 -0.001 -0.007
3 7 4pz 0.01336 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10721 0.00126 0.000 -0.000 0.001
3 9 4Pdxy 0.01238 0.00248 -0.000 0.000 0.002
3 10 4Pdyz 0.00896 0.00143 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00246 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00197 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00260 -0.000 0.000 0.003
3 Total 7.03256 0.07906 0.000 -0.000 -0.079
4 1 4s 1.87152 0.01132 0.000 0.000 -0.011
4 2 4s 0.04359 0.00497 -0.000 -0.000 0.005
4 3 4py 1.70034 0.00463 0.000 -0.004 0.002
4 4 4pz 1.69833 0.01895 0.003 0.004 -0.018
4 5 4px 1.49558 0.05007 -0.002 0.000 -0.050
4 6 4py 0.03638 0.00697 0.000 0.001 -0.007
4 7 4pz 0.01641 0.00825 -0.001 -0.001 -0.008
4 8 4px 0.11016 0.00073 0.001 0.000 0.001
4 9 4Pdxy 0.01263 0.00259 -0.000 -0.000 0.003
4 10 4Pdyz 0.00900 0.00147 0.000 0.000 0.001
4 11 4Pdz2 0.01220 0.00259 0.000 0.000 0.003
4 12 4Pdxz 0.00954 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01183 0.00271 -0.000 -0.000 0.003
4 Total 7.02752 0.07532 0.000 0.000 -0.075
5 1 4s 1.87268 0.01140 -0.000 0.000 -0.011
5 2 4s 0.04297 0.00503 0.000 -0.000 0.005
5 3 4py 1.39978 0.07790 0.000 0.000 -0.078
5 4 4pz 1.70192 0.02165 -0.005 -0.000 -0.021
5 5 4px 1.81058 0.02848 0.004 0.000 0.028
5 6 4py 0.14233 0.00515 -0.000 -0.000 0.005
5 7 4pz 0.01297 0.00772 0.001 0.000 -0.008
5 8 4px -0.00452 0.01059 -0.001 0.000 -0.011
5 9 4Pdxy 0.01131 0.00264 -0.000 0.000 0.003
5 10 4Pdyz 0.00974 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01198 0.00245 -0.000 -0.000 0.002
5 12 4Pdxz 0.00862 0.00114 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00242 0.000 0.000 0.002
5 Total 7.03301 0.07930 -0.001 0.000 -0.079
6 1 4s 1.87268 0.01140 0.000 -0.000 -0.011
6 2 4s 0.04297 0.00503 -0.000 0.000 0.005
6 3 4py 1.71002 0.00448 0.000 0.004 0.002
6 4 4pz 1.70192 0.02165 0.002 -0.004 -0.021
6 5 4px 1.50035 0.05196 -0.002 -0.000 -0.052
6 6 4py 0.03122 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01297 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10658 0.00138 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00894 0.00143 0.000 -0.000 0.001
6 11 4Pdz2 0.01198 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00942 0.00196 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00259 -0.000 0.000 0.003
6 Total 7.03301 0.07930 0.000 -0.000 -0.079
7 1 4s 1.87152 0.01132 0.000 0.000 -0.011
7 2 4s 0.04359 0.00497 -0.000 -0.000 0.005
7 3 4py 1.69984 0.00464 0.000 -0.004 0.002
7 4 4pz 1.69833 0.01895 0.003 0.004 -0.018
7 5 4px 1.49607 0.05008 -0.002 0.000 -0.050
7 6 4py 0.03665 0.00703 0.000 0.001 -0.007
7 7 4pz 0.01641 0.00825 -0.001 -0.001 -0.008
7 8 4px 0.10990 0.00078 0.001 0.000 0.001
7 9 4Pdxy 0.01263 0.00258 -0.000 -0.000 0.003
7 10 4Pdyz 0.00899 0.00147 0.000 0.000 0.001
7 11 4Pdz2 0.01220 0.00259 0.000 0.000 0.003
7 12 4Pdxz 0.00955 0.00204 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01183 0.00271 -0.000 -0.000 0.003
7 Total 7.02752 0.07532 0.000 0.000 -0.075
8 1 4s 1.87260 0.01140 -0.000 0.000 -0.011
8 2 4s 0.04301 0.00503 0.000 -0.000 0.005
8 3 4py 1.39872 0.07776 0.000 0.000 -0.078
8 4 4pz 1.70113 0.02177 -0.005 -0.000 -0.021
8 5 4px 1.81077 0.02885 0.004 0.000 0.029
8 6 4py 0.14294 0.00504 -0.000 -0.000 0.005
8 7 4pz 0.01336 0.00773 0.001 0.000 -0.008
8 8 4px -0.00438 0.01065 -0.001 0.000 -0.011
8 9 4Pdxy 0.01134 0.00266 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00226 -0.000 -0.000 0.002
8 11 4Pdz2 0.01201 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00864 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01268 0.00242 0.000 -0.000 0.002
8 Total 7.03256 0.07906 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00341 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 51
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.436116 0.000000 0.000000
-3.218058 5.573840 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.436116 6.436116 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1076.1965
<dSpData1D:S at geom step 51
<sparsity:sparsity for geom step 51
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 52
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 51
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00050 -0.00087 6.00348 } 6.00348
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1457.515 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202746 -3933.198544 -3933.198544 0.000635 -4.705786 0.004610
spin moment: {S} , |S| = { -0.00051 -0.00088 6.00341 } 6.00341
scf: 2 -3933.198553 -3933.198539 -3933.198539 0.000158 -4.704862 0.007845
spin moment: {S} , |S| = { -0.00051 -0.00088 6.00341 } 6.00341
scf: 3 -3933.198520 -3933.198545 -3933.198545 0.000107 -4.705448 0.000811
spin moment: {S} , |S| = { -0.00051 -0.00088 6.00341 } 6.00341
scf: 4 -3933.198547 -3933.198545 -3933.198545 0.000007 -4.705410 0.000382
spin moment: {S} , |S| = { -0.00051 -0.00088 6.00341 } 6.00341
scf: 5 -3933.198546 -3933.198545 -3933.198545 0.000018 -4.705332 0.000077
spin moment: {S} , |S| = { -0.00051 -0.00089 6.00341 } 6.00341
scf: 6 -3933.198545 -3933.198545 -3933.198545 0.000006 -4.705323 0.000041
spin moment: {S} , |S| = { -0.00051 -0.00089 6.00341 } 6.00341
scf: 7 -3933.198545 -3933.198545 -3933.198545 0.000001 -4.705322 0.000018
spin moment: {S} , |S| = { -0.00051 -0.00089 6.00341 } 6.00341
scf: 8 -3933.198545 -3933.198545 -3933.198545 0.000002 -4.705325 0.000010
spin moment: {S} , |S| = { -0.00052 -0.00090 6.00341 } 6.00341
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000017351
max |H_out - H_in| (eV) : 0.0000097859
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1985
spin moment: {S} , |S| = { -0.00052 -0.00090 6.00341 } 6.00341
siesta: Atomic forces (eV/Ang):
1 0.044765 -0.025845 -0.000000
2 -0.049247 0.028432 -0.000001
3 0.012988 0.032334 0.000843
4 -0.012720 -0.033304 -0.027863
5 0.027862 0.021958 0.005218
6 -0.005085 -0.035108 -0.005218
7 0.022482 0.027668 0.027863
8 -0.021508 -0.027415 -0.000843
----------------------------------------
Tot 0.019538 -0.011280 -0.000001
----------------------------------------
Max 0.049247
Res 0.025001 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.049247 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.38 -0.07 -0.14 0.12 0.07 0.27
(Free)E + p*V (eV/cell) -3933.0669
Target enthalpy (eV/cell) -3933.1985
siesta: Stress tensor (static) (eV/Ang**3):
-0.000236 0.000167 0.000044
0.000167 -0.000043 0.000076
0.000044 0.000076 -0.000087
siesta: Pressure (static): 0.19602087 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000236 0.000167 0.000044
0.000167 -0.000043 0.000076
0.000044 0.000076 -0.000087
siesta: Pressure (total): 0.19602087 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26534 0.03225 -0.000 -0.000 0.032
1 2 4s 0.85233 0.04240 -0.000 -0.000 0.042
1 3 4py 0.21241 0.03222 -0.000 -0.000 0.032
1 4 4pz 0.21780 0.02619 -0.000 -0.000 0.026
1 5 4px 0.21139 0.03211 0.000 -0.000 0.032
1 6 3dxy 1.12179 0.68435 0.008 -0.000 0.684
1 7 3dyz 1.02039 0.40976 -0.009 -0.000 0.410
1 8 3dz2 1.19453 0.93743 -0.000 -0.000 0.937
1 9 3dxz 1.01925 0.41067 0.009 -0.000 0.411
1 10 3dx2-y2 1.12004 0.68229 -0.008 -0.000 0.682
1 11 3dxy -0.16002 0.01923 -0.004 0.000 -0.019
1 12 3dyz -0.18313 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11404 0.02350 0.000 0.000 -0.024
1 14 3dxz -0.18139 0.00553 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15929 0.01891 0.004 -0.000 -0.019
1 Total 5.90672 3.23553 -0.000 -0.000 3.236
2 1 4s -0.26533 0.03225 -0.000 -0.000 0.032
2 2 4s 0.85233 0.04240 -0.000 -0.000 0.042
2 3 4py 0.21240 0.03224 -0.000 -0.000 0.032
2 4 4pz 0.21780 0.02619 -0.000 -0.000 0.026
2 5 4px 0.21141 0.03209 0.000 -0.000 0.032
2 6 3dxy 1.12168 0.68435 0.008 -0.000 0.684
2 7 3dyz 1.02035 0.40986 -0.009 -0.000 0.410
2 8 3dz2 1.19453 0.93742 -0.000 -0.000 0.937
2 9 3dxz 1.01924 0.41055 0.009 -0.000 0.410
2 10 3dx2-y2 1.12013 0.68230 -0.008 -0.000 0.682
2 11 3dxy -0.16006 0.01931 -0.004 0.000 -0.019
2 12 3dyz -0.18316 0.00537 0.004 -0.000 0.003
2 13 3dz2 -0.11404 0.02350 0.000 0.000 -0.023
2 14 3dxz -0.18133 0.00552 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15924 0.01884 0.004 -0.000 -0.018
2 Total 5.90671 3.23552 -0.000 -0.001 3.236
----------------------------------------------------------------
Total 11.81342 6.47105 -0.001 -0.001 6.471
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87258 0.01140 0.000 -0.000 -0.011
3 2 4s 0.04302 0.00502 -0.000 0.000 0.005
3 3 4py 1.71007 0.00465 0.000 0.004 0.003
3 4 4pz 1.70077 0.02185 0.002 -0.004 -0.021
3 5 4px 1.49942 0.05165 -0.002 -0.000 -0.052
3 6 4py 0.03146 0.00678 0.000 -0.001 -0.007
3 7 4pz 0.01352 0.00774 -0.001 0.001 -0.008
3 8 4px 0.10724 0.00123 0.000 -0.000 0.001
3 9 4Pdxy 0.01238 0.00248 -0.000 0.000 0.002
3 10 4Pdyz 0.00895 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00197 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00261 -0.000 0.000 0.003
3 Total 7.03250 0.07900 0.000 -0.000 -0.079
4 1 4s 1.87154 0.01132 0.000 0.000 -0.011
4 2 4s 0.04358 0.00497 -0.000 -0.000 0.005
4 3 4py 1.70076 0.00461 0.000 -0.004 0.002
4 4 4pz 1.69850 0.01911 0.003 0.004 -0.018
4 5 4px 1.49584 0.05017 -0.002 0.000 -0.050
4 6 4py 0.03617 0.00695 0.000 0.001 -0.007
4 7 4pz 0.01625 0.00822 -0.001 -0.001 -0.008
4 8 4px 0.10997 0.00076 0.001 0.000 0.001
4 9 4Pdxy 0.01262 0.00258 -0.000 -0.000 0.003
4 10 4Pdyz 0.00899 0.00147 0.000 0.000 0.001
4 11 4Pdz2 0.01219 0.00258 0.000 0.000 0.003
4 12 4Pdxz 0.00953 0.00204 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01182 0.00270 -0.000 -0.000 0.003
4 Total 7.02778 0.07555 0.000 0.000 -0.076
5 1 4s 1.87267 0.01140 -0.000 0.000 -0.011
5 2 4s 0.04298 0.00503 0.000 -0.000 0.005
5 3 4py 1.39982 0.07788 0.000 0.000 -0.078
5 4 4pz 1.70166 0.02171 -0.005 -0.000 -0.021
5 5 4px 1.81068 0.02856 0.004 0.000 0.028
5 6 4py 0.14233 0.00514 -0.000 -0.000 0.005
5 7 4pz 0.01307 0.00772 0.001 0.000 -0.008
5 8 4px -0.00450 0.01060 -0.001 0.000 -0.011
5 9 4Pdxy 0.01130 0.00264 -0.000 0.000 0.003
5 10 4Pdyz 0.00974 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01199 0.00245 -0.000 -0.000 0.002
5 12 4Pdxz 0.00862 0.00115 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00242 0.000 0.000 0.002
5 Total 7.03301 0.07928 -0.001 0.000 -0.079
6 1 4s 1.87267 0.01140 0.000 -0.000 -0.011
6 2 4s 0.04298 0.00503 -0.000 0.000 0.005
6 3 4py 1.70993 0.00448 0.000 0.004 0.002
6 4 4pz 1.70166 0.02171 0.002 -0.004 -0.021
6 5 4px 1.50057 0.05187 -0.002 -0.000 -0.052
6 6 4py 0.03131 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01307 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10652 0.00136 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00893 0.00143 0.000 -0.000 0.001
6 11 4Pdz2 0.01199 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00942 0.00197 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00259 -0.000 0.000 0.003
6 Total 7.03301 0.07928 0.000 -0.000 -0.079
7 1 4s 1.87154 0.01132 0.000 0.000 -0.011
7 2 4s 0.04358 0.00497 -0.000 -0.000 0.005
7 3 4py 1.70019 0.00462 0.000 -0.004 0.002
7 4 4pz 1.69850 0.01911 0.003 0.004 -0.018
7 5 4px 1.49641 0.05017 -0.002 0.000 -0.050
7 6 4py 0.03648 0.00702 0.000 0.001 -0.007
7 7 4pz 0.01625 0.00822 -0.001 -0.001 -0.008
7 8 4px 0.10966 0.00081 0.001 0.000 0.001
7 9 4Pdxy 0.01262 0.00257 -0.000 -0.000 0.003
7 10 4Pdyz 0.00898 0.00147 0.000 0.000 0.001
7 11 4Pdz2 0.01219 0.00258 0.000 0.000 0.003
7 12 4Pdxz 0.00955 0.00204 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01182 0.00271 -0.000 -0.000 0.003
7 Total 7.02778 0.07555 0.000 0.000 -0.076
8 1 4s 1.87258 0.01140 -0.000 0.000 -0.011
8 2 4s 0.04302 0.00502 0.000 -0.000 0.005
8 3 4py 1.39861 0.07773 0.000 0.000 -0.078
8 4 4pz 1.70077 0.02185 -0.005 -0.000 -0.021
8 5 4px 1.81089 0.02899 0.004 0.000 0.029
8 6 4py 0.14303 0.00501 -0.000 -0.000 0.005
8 7 4pz 0.01352 0.00774 0.001 0.000 -0.008
8 8 4px -0.00433 0.01066 -0.001 0.000 -0.011
8 9 4Pdxy 0.01134 0.00266 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00226 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00864 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01268 0.00242 0.000 -0.000 0.002
8 Total 7.03250 0.07900 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00341 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 52
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.436483 0.000000 0.000000
-3.218241 5.574158 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.436483 6.436483 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1076.3193
<dSpData1D:S at geom step 52
<sparsity:sparsity for geom step 52
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 53
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 52
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00052 -0.00089 6.00348 } 6.00348
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1457.349 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202980 -3933.198800 -3933.198800 0.000636 -4.705960 0.004611
spin moment: {S} , |S| = { -0.00052 -0.00090 6.00342 } 6.00342
scf: 2 -3933.198810 -3933.198796 -3933.198796 0.000158 -4.705038 0.007854
spin moment: {S} , |S| = { -0.00052 -0.00090 6.00342 } 6.00342
scf: 3 -3933.198777 -3933.198802 -3933.198802 0.000108 -4.705624 0.000809
spin moment: {S} , |S| = { -0.00052 -0.00090 6.00342 } 6.00342
scf: 4 -3933.198804 -3933.198802 -3933.198802 0.000007 -4.705585 0.000382
spin moment: {S} , |S| = { -0.00052 -0.00090 6.00342 } 6.00342
scf: 5 -3933.198802 -3933.198802 -3933.198802 0.000018 -4.705508 0.000075
spin moment: {S} , |S| = { -0.00052 -0.00091 6.00342 } 6.00342
scf: 6 -3933.198802 -3933.198802 -3933.198802 0.000006 -4.705498 0.000031
spin moment: {S} , |S| = { -0.00053 -0.00091 6.00342 } 6.00342
scf: 7 -3933.198802 -3933.198802 -3933.198802 0.000001 -4.705498 0.000019
spin moment: {S} , |S| = { -0.00053 -0.00091 6.00342 } 6.00342
scf: 8 -3933.198802 -3933.198802 -3933.198802 0.000002 -4.705501 0.000010
spin moment: {S} , |S| = { -0.00053 -0.00092 6.00342 } 6.00342
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000016726
max |H_out - H_in| (eV) : 0.0000098927
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1988
spin moment: {S} , |S| = { -0.00053 -0.00092 6.00342 } 6.00342
siesta: Atomic forces (eV/Ang):
1 0.034555 -0.019950 0.000000
2 -0.043911 0.025352 -0.000001
3 0.014398 0.030253 0.002823
4 -0.011581 -0.032749 -0.024259
5 0.026177 0.021430 0.007759
6 -0.005470 -0.033385 -0.007759
7 0.022571 0.026404 0.024259
8 -0.019001 -0.027595 -0.002823
----------------------------------------
Tot 0.017737 -0.010240 -0.000002
----------------------------------------
Max 0.043911
Res 0.022752 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.043911 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.37 -0.07 -0.10 0.12 0.07 0.26
(Free)E + p*V (eV/cell) -3933.0772
Target enthalpy (eV/cell) -3933.1988
siesta: Stress tensor (static) (eV/Ang**3):
-0.000231 0.000162 0.000042
0.000162 -0.000043 0.000072
0.000042 0.000072 -0.000065
siesta: Pressure (static): 0.18103271 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000231 0.000162 0.000042
0.000162 -0.000043 0.000072
0.000042 0.000072 -0.000065
siesta: Pressure (total): 0.18103271 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26550 0.03232 -0.000 -0.000 0.032
1 2 4s 0.85236 0.04235 -0.000 -0.000 0.042
1 3 4py 0.21235 0.03221 -0.000 -0.000 0.032
1 4 4pz 0.21788 0.02619 -0.000 -0.000 0.026
1 5 4px 0.21139 0.03211 0.000 -0.000 0.032
1 6 3dxy 1.12159 0.68448 0.008 -0.000 0.684
1 7 3dyz 1.02035 0.40957 -0.009 -0.000 0.409
1 8 3dz2 1.19452 0.93748 -0.000 -0.000 0.937
1 9 3dxz 1.01930 0.41057 0.009 -0.000 0.410
1 10 3dx2-y2 1.11989 0.68241 -0.008 -0.000 0.682
1 11 3dxy -0.15980 0.01915 -0.004 0.000 -0.019
1 12 3dyz -0.18315 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11405 0.02352 0.000 0.000 -0.024
1 14 3dxz -0.18147 0.00554 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15914 0.01885 0.004 -0.000 -0.018
1 Total 5.90651 3.23568 -0.000 -0.000 3.236
2 1 4s -0.26550 0.03232 -0.000 -0.000 0.032
2 2 4s 0.85236 0.04235 0.000 0.000 0.042
2 3 4py 0.21234 0.03223 -0.000 -0.000 0.032
2 4 4pz 0.21788 0.02619 -0.000 -0.000 0.026
2 5 4px 0.21141 0.03209 -0.000 -0.000 0.032
2 6 3dxy 1.12147 0.68447 0.008 -0.000 0.684
2 7 3dyz 1.02031 0.40970 -0.009 -0.000 0.410
2 8 3dz2 1.19452 0.93747 -0.000 -0.000 0.937
2 9 3dxz 1.01928 0.41043 0.009 -0.000 0.410
2 10 3dx2-y2 1.11999 0.68242 -0.008 -0.000 0.682
2 11 3dxy -0.15984 0.01923 -0.004 0.000 -0.019
2 12 3dyz -0.18318 0.00537 0.004 -0.000 0.003
2 13 3dz2 -0.11404 0.02352 0.000 0.000 -0.024
2 14 3dxz -0.18141 0.00553 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15908 0.01878 0.004 -0.000 -0.018
2 Total 5.90651 3.23566 -0.000 -0.001 3.236
----------------------------------------------------------------
Total 11.81302 6.47134 -0.001 -0.001 6.471
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87256 0.01139 0.000 -0.000 -0.011
3 2 4s 0.04304 0.00502 -0.000 0.000 0.005
3 3 4py 1.71000 0.00467 0.000 0.004 0.003
3 4 4pz 1.70040 0.02193 0.002 -0.004 -0.021
3 5 4px 1.49950 0.05153 -0.002 -0.000 -0.051
3 6 4py 0.03157 0.00679 0.000 -0.001 -0.007
3 7 4pz 0.01367 0.00774 -0.001 0.001 -0.008
3 8 4px 0.10727 0.00120 0.000 -0.000 0.001
3 9 4Pdxy 0.01239 0.00248 -0.000 0.000 0.002
3 10 4Pdyz 0.00895 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00198 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00261 -0.000 0.000 0.003
3 Total 7.03244 0.07894 0.000 -0.000 -0.079
4 1 4s 1.87157 0.01132 0.000 0.000 -0.011
4 2 4s 0.04358 0.00497 -0.000 -0.000 0.005
4 3 4py 1.70117 0.00460 0.000 -0.004 0.002
4 4 4pz 1.69868 0.01928 0.003 0.004 -0.019
4 5 4px 1.49610 0.05026 -0.002 0.000 -0.050
4 6 4py 0.03597 0.00692 0.000 0.001 -0.007
4 7 4pz 0.01609 0.00819 -0.001 -0.001 -0.008
4 8 4px 0.10977 0.00079 0.001 0.000 0.001
4 9 4Pdxy 0.01261 0.00257 -0.000 -0.000 0.003
4 10 4Pdyz 0.00899 0.00147 0.000 0.000 0.001
4 11 4Pdz2 0.01218 0.00257 0.000 0.000 0.003
4 12 4Pdxz 0.00953 0.00203 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01181 0.00269 -0.000 -0.000 0.003
4 Total 7.02804 0.07578 0.000 0.000 -0.076
5 1 4s 1.87266 0.01139 -0.000 0.000 -0.011
5 2 4s 0.04299 0.00502 0.000 -0.000 0.005
5 3 4py 1.39986 0.07787 0.000 0.000 -0.078
5 4 4pz 1.70141 0.02178 -0.005 -0.000 -0.021
5 5 4px 1.81077 0.02865 0.004 0.000 0.028
5 6 4py 0.14232 0.00514 -0.000 -0.000 0.005
5 7 4pz 0.01316 0.00772 0.001 0.000 -0.008
5 8 4px -0.00447 0.01061 -0.001 0.000 -0.011
5 9 4Pdxy 0.01130 0.00264 -0.000 0.000 0.003
5 10 4Pdyz 0.00974 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01199 0.00245 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00115 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00242 0.000 -0.000 0.002
5 Total 7.03301 0.07925 -0.001 0.000 -0.079
6 1 4s 1.87266 0.01139 0.000 -0.000 -0.011
6 2 4s 0.04299 0.00502 -0.000 0.000 0.005
6 3 4py 1.70983 0.00448 0.000 0.004 0.002
6 4 4pz 1.70141 0.02178 0.002 -0.004 -0.021
6 5 4px 1.50080 0.05178 -0.002 -0.000 -0.052
6 6 4py 0.03140 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01316 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10646 0.00135 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00892 0.00143 0.000 -0.000 0.001
6 11 4Pdz2 0.01199 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00943 0.00197 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00259 -0.000 0.000 0.003
6 Total 7.03301 0.07925 0.000 -0.000 -0.079
7 1 4s 1.87157 0.01132 0.000 0.000 -0.011
7 2 4s 0.04358 0.00497 -0.000 -0.000 0.005
7 3 4py 1.70053 0.00461 0.000 -0.004 0.002
7 4 4pz 1.69868 0.01928 0.003 0.004 -0.019
7 5 4px 1.49674 0.05026 -0.002 0.000 -0.050
7 6 4py 0.03631 0.00700 0.000 0.001 -0.007
7 7 4pz 0.01609 0.00819 -0.001 -0.001 -0.008
7 8 4px 0.10943 0.00085 0.001 0.000 0.001
7 9 4Pdxy 0.01261 0.00256 -0.000 -0.000 0.003
7 10 4Pdyz 0.00897 0.00147 0.000 0.000 0.001
7 11 4Pdz2 0.01218 0.00257 0.000 0.000 0.003
7 12 4Pdxz 0.00955 0.00203 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01181 0.00270 -0.000 -0.000 0.003
7 Total 7.02804 0.07578 0.000 0.000 -0.076
8 1 4s 1.87256 0.01139 -0.000 0.000 -0.011
8 2 4s 0.04304 0.00502 0.000 -0.000 0.005
8 3 4py 1.39849 0.07770 0.000 0.000 -0.078
8 4 4pz 1.70040 0.02193 -0.005 -0.000 -0.021
8 5 4px 1.81101 0.02913 0.004 0.000 0.029
8 6 4py 0.14311 0.00499 -0.000 -0.000 0.005
8 7 4pz 0.01367 0.00774 0.001 0.000 -0.008
8 8 4px -0.00428 0.01068 -0.001 0.000 -0.011
8 9 4Pdxy 0.01134 0.00266 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00226 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00863 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01268 0.00242 0.000 -0.000 0.002
8 Total 7.03244 0.07894 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00342 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 53
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.436850 0.000000 0.000000
-3.218425 5.574475 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.436850 6.436850 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1076.4421
<dSpData1D:S at geom step 53
<sparsity:sparsity for geom step 53
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 54
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 53
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00053 -0.00091 6.00349 } 6.00349
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1457.182 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203179 -3933.199023 -3933.199023 0.000638 -4.705661 0.004612
spin moment: {S} , |S| = { -0.00053 -0.00092 6.00342 } 6.00342
scf: 2 -3933.199032 -3933.199019 -3933.199019 0.000158 -4.704741 0.007863
spin moment: {S} , |S| = { -0.00053 -0.00092 6.00342 } 6.00342
scf: 3 -3933.198999 -3933.199025 -3933.199025 0.000108 -4.705326 0.000811
spin moment: {S} , |S| = { -0.00053 -0.00092 6.00342 } 6.00342
scf: 4 -3933.199027 -3933.199025 -3933.199025 0.000007 -4.705287 0.000382
spin moment: {S} , |S| = { -0.00053 -0.00092 6.00342 } 6.00342
scf: 5 -3933.199025 -3933.199025 -3933.199025 0.000018 -4.705211 0.000074
spin moment: {S} , |S| = { -0.00054 -0.00093 6.00342 } 6.00342
scf: 6 -3933.199025 -3933.199025 -3933.199025 0.000006 -4.705200 0.000023
spin moment: {S} , |S| = { -0.00054 -0.00093 6.00342 } 6.00342
scf: 7 -3933.199025 -3933.199025 -3933.199025 0.000001 -4.705201 0.000020
spin moment: {S} , |S| = { -0.00054 -0.00093 6.00342 } 6.00342
scf: 8 -3933.199025 -3933.199025 -3933.199025 0.000001 -4.705203 0.000010
spin moment: {S} , |S| = { -0.00054 -0.00094 6.00342 } 6.00342
scf: 9 -3933.199025 -3933.199025 -3933.199025 0.000002 -4.705205 0.000005
spin moment: {S} , |S| = { -0.00054 -0.00094 6.00342 } 6.00342
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000016736
max |H_out - H_in| (eV) : 0.0000047647
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1990
spin moment: {S} , |S| = { -0.00054 -0.00094 6.00342 } 6.00342
siesta: Atomic forces (eV/Ang):
1 0.022849 -0.013192 0.000000
2 -0.038484 0.022219 -0.000001
3 0.015806 0.028181 0.004794
4 -0.010446 -0.032197 -0.020662
5 0.024503 0.020908 0.010289
6 -0.005855 -0.031674 -0.010290
7 0.022660 0.025145 0.020661
8 -0.016503 -0.027779 -0.004795
----------------------------------------
Tot 0.014529 -0.008389 -0.000002
----------------------------------------
Max 0.038484
Res 0.020653 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.038484 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.36 -0.07 -0.07 0.11 0.06 0.25
(Free)E + p*V (eV/cell) -3933.0875
Target enthalpy (eV/cell) -3933.1990
siesta: Stress tensor (static) (eV/Ang**3):
-0.000225 0.000158 0.000040
0.000158 -0.000043 0.000069
0.000040 0.000069 -0.000043
siesta: Pressure (static): 0.16603360 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000225 0.000158 0.000040
0.000158 -0.000043 0.000069
0.000040 0.000069 -0.000043
siesta: Pressure (total): 0.16603360 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26567 0.03239 -0.000 -0.000 0.032
1 2 4s 0.85239 0.04229 -0.000 -0.000 0.042
1 3 4py 0.21229 0.03220 -0.000 -0.000 0.032
1 4 4pz 0.21796 0.02619 -0.000 -0.000 0.026
1 5 4px 0.21139 0.03210 0.000 -0.000 0.032
1 6 3dxy 1.12140 0.68461 0.008 -0.000 0.685
1 7 3dyz 1.02030 0.40939 -0.009 -0.000 0.409
1 8 3dz2 1.19451 0.93752 -0.000 -0.000 0.938
1 9 3dxz 1.01934 0.41046 0.009 -0.000 0.410
1 10 3dx2-y2 1.11973 0.68253 -0.008 -0.000 0.682
1 11 3dxy -0.15957 0.01906 -0.004 0.000 -0.019
1 12 3dyz -0.18317 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11405 0.02354 0.000 0.000 -0.024
1 14 3dxz -0.18155 0.00555 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15898 0.01880 0.004 -0.000 -0.018
1 Total 5.90631 3.23582 -0.000 -0.000 3.236
2 1 4s -0.26566 0.03239 -0.000 -0.000 0.032
2 2 4s 0.85239 0.04229 0.000 0.000 0.042
2 3 4py 0.21227 0.03222 -0.000 -0.000 0.032
2 4 4pz 0.21796 0.02619 -0.000 -0.000 0.026
2 5 4px 0.21141 0.03208 -0.000 -0.000 0.032
2 6 3dxy 1.12126 0.68460 0.008 -0.000 0.685
2 7 3dyz 1.02027 0.40953 -0.009 -0.000 0.409
2 8 3dz2 1.19451 0.93752 -0.000 -0.000 0.938
2 9 3dxz 1.01932 0.41031 0.009 -0.000 0.410
2 10 3dx2-y2 1.11985 0.68254 -0.008 -0.000 0.682
2 11 3dxy -0.15963 0.01915 -0.004 0.000 -0.019
2 12 3dyz -0.18321 0.00537 0.004 -0.000 0.003
2 13 3dz2 -0.11405 0.02354 0.000 0.000 -0.024
2 14 3dxz -0.18148 0.00554 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15892 0.01871 0.004 -0.000 -0.018
2 Total 5.90630 3.23581 -0.000 -0.001 3.236
----------------------------------------------------------------
Total 11.81261 6.47163 -0.001 -0.001 6.472
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87254 0.01138 0.000 -0.000 -0.011
3 2 4s 0.04306 0.00501 -0.000 0.000 0.005
3 3 4py 1.70993 0.00469 0.000 0.004 0.003
3 4 4pz 1.70003 0.02202 0.002 -0.004 -0.021
3 5 4px 1.49959 0.05141 -0.002 -0.000 -0.051
3 6 4py 0.03167 0.00679 0.000 -0.001 -0.007
3 7 4pz 0.01383 0.00774 -0.001 0.001 -0.008
3 8 4px 0.10730 0.00117 0.000 -0.000 0.001
3 9 4Pdxy 0.01239 0.00248 -0.000 0.000 0.002
3 10 4Pdyz 0.00894 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00198 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00261 -0.000 0.000 0.003
3 Total 7.03238 0.07888 0.000 -0.000 -0.079
4 1 4s 1.87159 0.01133 0.000 0.000 -0.011
4 2 4s 0.04357 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70159 0.00458 0.000 -0.004 0.002
4 4 4pz 1.69885 0.01944 0.003 0.004 -0.019
4 5 4px 1.49636 0.05035 -0.002 0.000 -0.050
4 6 4py 0.03576 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01593 0.00816 -0.001 -0.001 -0.008
4 8 4px 0.10958 0.00081 0.001 0.000 0.001
4 9 4Pdxy 0.01259 0.00257 -0.000 -0.000 0.003
4 10 4Pdyz 0.00898 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01216 0.00256 0.000 0.000 0.003
4 12 4Pdxz 0.00952 0.00203 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01180 0.00269 -0.000 -0.000 0.003
4 Total 7.02830 0.07601 0.000 0.000 -0.076
5 1 4s 1.87266 0.01138 -0.000 0.000 -0.011
5 2 4s 0.04300 0.00502 0.000 -0.000 0.005
5 3 4py 1.39990 0.07786 0.000 0.000 -0.078
5 4 4pz 1.70116 0.02184 -0.005 -0.000 -0.021
5 5 4px 1.81087 0.02873 0.004 0.000 0.028
5 6 4py 0.14232 0.00513 -0.000 -0.000 0.005
5 7 4pz 0.01326 0.00772 0.001 0.000 -0.008
5 8 4px -0.00444 0.01062 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00264 -0.000 0.000 0.003
5 10 4Pdyz 0.00974 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01199 0.00245 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00115 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00241 0.000 -0.000 0.002
5 Total 7.03302 0.07923 -0.001 0.000 -0.079
6 1 4s 1.87266 0.01138 0.000 -0.000 -0.011
6 2 4s 0.04300 0.00502 -0.000 0.000 0.005
6 3 4py 1.70974 0.00448 0.000 0.004 0.002
6 4 4pz 1.70116 0.02184 0.002 -0.004 -0.021
6 5 4px 1.50103 0.05170 -0.002 -0.000 -0.052
6 6 4py 0.03148 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01326 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10639 0.00134 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00891 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01199 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00943 0.00197 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00260 -0.000 0.000 0.003
6 Total 7.03302 0.07923 0.000 -0.000 -0.079
7 1 4s 1.87159 0.01133 0.000 0.000 -0.011
7 2 4s 0.04357 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70087 0.00459 0.000 -0.004 0.002
7 4 4pz 1.69885 0.01944 0.003 0.004 -0.019
7 5 4px 1.49708 0.05036 -0.002 0.000 -0.050
7 6 4py 0.03614 0.00699 0.000 0.001 -0.007
7 7 4pz 0.01593 0.00816 -0.001 -0.001 -0.008
7 8 4px 0.10919 0.00088 0.001 0.000 0.001
7 9 4Pdxy 0.01259 0.00255 -0.000 -0.000 0.003
7 10 4Pdyz 0.00896 0.00146 0.000 0.000 0.001
7 11 4Pdz2 0.01216 0.00256 0.000 0.000 0.003
7 12 4Pdxz 0.00954 0.00203 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01180 0.00270 -0.000 -0.000 0.003
7 Total 7.02830 0.07601 0.000 0.000 -0.076
8 1 4s 1.87254 0.01138 -0.000 0.000 -0.011
8 2 4s 0.04306 0.00501 0.000 -0.000 0.005
8 3 4py 1.39838 0.07767 0.000 0.000 -0.078
8 4 4pz 1.70003 0.02202 -0.005 -0.000 -0.021
8 5 4px 1.81114 0.02926 0.004 0.000 0.029
8 6 4py 0.14320 0.00497 -0.000 -0.000 0.005
8 7 4pz 0.01383 0.00774 0.001 0.000 -0.008
8 8 4px -0.00423 0.01070 -0.001 0.000 -0.011
8 9 4Pdxy 0.01134 0.00267 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00226 -0.000 -0.000 0.002
8 11 4Pdz2 0.01204 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00863 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00242 0.000 -0.000 0.002
8 Total 7.03238 0.07888 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00342 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 54
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.437217 0.000000 0.000000
-3.218608 5.574793 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.437217 6.437217 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1076.5649
<dSpData1D:S at geom step 54
<sparsity:sparsity for geom step 54
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 55
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 54
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00054 -0.00094 6.00349 } 6.00349
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1457.016 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203346 -3933.199212 -3933.199212 0.000639 -4.705396 0.004613
spin moment: {S} , |S| = { -0.00054 -0.00094 6.00342 } 6.00342
scf: 2 -3933.199223 -3933.199208 -3933.199208 0.000159 -4.704478 0.007877
spin moment: {S} , |S| = { -0.00055 -0.00095 6.00342 } 6.00342
scf: 3 -3933.199188 -3933.199214 -3933.199214 0.000108 -4.705571 0.000830
spin moment: {S} , |S| = { -0.00055 -0.00095 6.00342 } 6.00342
scf: 4 -3933.199216 -3933.199214 -3933.199214 0.000008 -4.705531 0.000381
spin moment: {S} , |S| = { -0.00055 -0.00095 6.00342 } 6.00342
scf: 5 -3933.199215 -3933.199214 -3933.199214 0.000018 -4.705456 0.000079
spin moment: {S} , |S| = { -0.00055 -0.00095 6.00342 } 6.00342
scf: 6 -3933.199214 -3933.199214 -3933.199214 0.000006 -4.705446 0.000030
spin moment: {S} , |S| = { -0.00055 -0.00096 6.00342 } 6.00342
scf: 7 -3933.199214 -3933.199214 -3933.199214 0.000001 -4.705446 0.000020
spin moment: {S} , |S| = { -0.00055 -0.00096 6.00342 } 6.00342
scf: 8 -3933.199214 -3933.199214 -3933.199214 0.000002 -4.705448 0.000009
spin moment: {S} , |S| = { -0.00055 -0.00096 6.00342 } 6.00342
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000016481
max |H_out - H_in| (eV) : 0.0000094456
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1992
spin moment: {S} , |S| = { -0.00055 -0.00096 6.00342 } 6.00342
siesta: Atomic forces (eV/Ang):
1 0.012685 -0.007324 0.000000
2 -0.033162 0.019146 -0.000001
3 0.017212 0.026117 0.006767
4 -0.009315 -0.031639 -0.017072
5 0.022832 0.020384 0.012820
6 -0.006237 -0.029966 -0.012820
7 0.022742 0.023886 0.017072
8 -0.014012 -0.027964 -0.006767
----------------------------------------
Tot 0.012747 -0.007359 -0.000002
----------------------------------------
Max 0.033162
Res 0.019028 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.033162 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.35 -0.07 -0.03 0.11 0.06 0.24
(Free)E + p*V (eV/cell) -3933.0977
Target enthalpy (eV/cell) -3933.1992
siesta: Stress tensor (static) (eV/Ang**3):
-0.000219 0.000153 0.000038
0.000153 -0.000042 0.000066
0.000038 0.000066 -0.000022
siesta: Pressure (static): 0.15104078 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000219 0.000153 0.000038
0.000153 -0.000042 0.000066
0.000038 0.000066 -0.000022
siesta: Pressure (total): 0.15104078 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26583 0.03246 -0.000 -0.000 0.032
1 2 4s 0.85242 0.04224 -0.000 -0.000 0.042
1 3 4py 0.21223 0.03219 -0.000 -0.000 0.032
1 4 4pz 0.21804 0.02620 -0.000 -0.000 0.026
1 5 4px 0.21138 0.03210 0.000 0.000 0.032
1 6 3dxy 1.12120 0.68473 0.008 -0.000 0.685
1 7 3dyz 1.02026 0.40921 -0.009 -0.000 0.409
1 8 3dz2 1.19450 0.93757 -0.000 -0.000 0.938
1 9 3dxz 1.01938 0.41036 0.009 -0.000 0.410
1 10 3dx2-y2 1.11958 0.68265 -0.008 -0.000 0.683
1 11 3dxy -0.15935 0.01897 -0.004 0.000 -0.019
1 12 3dyz -0.18320 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11406 0.02356 0.000 0.000 -0.024
1 14 3dxz -0.18163 0.00556 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15883 0.01874 0.004 -0.000 -0.018
1 Total 5.90611 3.23597 -0.000 -0.000 3.236
2 1 4s -0.26582 0.03246 -0.000 -0.000 0.032
2 2 4s 0.85241 0.04223 0.000 0.000 0.042
2 3 4py 0.21221 0.03221 -0.000 -0.000 0.032
2 4 4pz 0.21804 0.02620 -0.000 -0.000 0.026
2 5 4px 0.21140 0.03207 -0.000 -0.000 0.032
2 6 3dxy 1.12106 0.68472 0.008 -0.000 0.685
2 7 3dyz 1.02022 0.40937 -0.009 -0.000 0.409
2 8 3dz2 1.19450 0.93756 -0.000 -0.000 0.938
2 9 3dxz 1.01937 0.41019 0.009 -0.000 0.410
2 10 3dx2-y2 1.11972 0.68266 -0.008 -0.000 0.683
2 11 3dxy -0.15941 0.01908 -0.004 0.000 -0.019
2 12 3dyz -0.18324 0.00537 0.004 -0.000 0.003
2 13 3dz2 -0.11405 0.02356 0.000 0.000 -0.024
2 14 3dxz -0.18155 0.00555 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15876 0.01865 0.004 -0.000 -0.018
2 Total 5.90610 3.23595 -0.000 -0.001 3.236
----------------------------------------------------------------
Total 11.81220 6.47192 -0.001 -0.001 6.472
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87252 0.01138 0.000 -0.000 -0.011
3 2 4s 0.04308 0.00501 -0.000 0.000 0.005
3 3 4py 1.70985 0.00472 0.000 0.004 0.003
3 4 4pz 1.69967 0.02210 0.002 -0.004 -0.022
3 5 4px 1.49967 0.05129 -0.002 -0.000 -0.051
3 6 4py 0.03178 0.00680 0.000 -0.001 -0.007
3 7 4pz 0.01398 0.00774 -0.001 0.001 -0.008
3 8 4px 0.10733 0.00114 0.000 -0.000 0.001
3 9 4Pdxy 0.01239 0.00248 -0.000 0.000 0.002
3 10 4Pdyz 0.00894 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00198 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00261 -0.000 0.000 0.003
3 Total 7.03232 0.07882 0.000 -0.000 -0.079
4 1 4s 1.87162 0.01133 0.000 0.000 -0.011
4 2 4s 0.04357 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70201 0.00456 0.000 -0.004 0.002
4 4 4pz 1.69903 0.01961 0.003 0.004 -0.019
4 5 4px 1.49662 0.05044 -0.002 0.000 -0.050
4 6 4py 0.03555 0.00687 0.000 0.001 -0.007
4 7 4pz 0.01578 0.00813 -0.001 -0.001 -0.008
4 8 4px 0.10938 0.00084 0.001 0.000 0.001
4 9 4Pdxy 0.01258 0.00256 -0.000 -0.000 0.003
4 10 4Pdyz 0.00897 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01215 0.00255 0.000 0.000 0.003
4 12 4Pdxz 0.00952 0.00203 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01179 0.00268 -0.000 -0.000 0.003
4 Total 7.02856 0.07623 0.000 0.000 -0.076
5 1 4s 1.87265 0.01138 -0.000 0.000 -0.011
5 2 4s 0.04301 0.00501 0.000 -0.000 0.005
5 3 4py 1.39994 0.07785 0.000 0.000 -0.078
5 4 4pz 1.70091 0.02191 -0.005 -0.000 -0.021
5 5 4px 1.81096 0.02881 0.004 0.000 0.028
5 6 4py 0.14232 0.00513 -0.000 -0.000 0.005
5 7 4pz 0.01335 0.00772 0.001 0.000 -0.008
5 8 4px -0.00442 0.01062 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00264 -0.000 0.000 0.003
5 10 4Pdyz 0.00973 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01200 0.00245 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00241 0.000 -0.000 0.002
5 Total 7.03302 0.07920 -0.001 0.000 -0.079
6 1 4s 1.87265 0.01138 0.000 -0.000 -0.011
6 2 4s 0.04301 0.00501 -0.000 0.000 0.005
6 3 4py 1.70965 0.00448 0.000 0.004 0.002
6 4 4pz 1.70091 0.02191 0.002 -0.004 -0.021
6 5 4px 1.50125 0.05161 -0.002 -0.000 -0.052
6 6 4py 0.03157 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01335 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10633 0.00133 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00891 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01200 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00943 0.00197 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00260 -0.000 0.000 0.003
6 Total 7.03302 0.07920 0.000 -0.000 -0.079
7 1 4s 1.87162 0.01133 0.000 0.000 -0.011
7 2 4s 0.04357 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70122 0.00458 0.000 -0.004 0.002
7 4 4pz 1.69903 0.01961 0.003 0.004 -0.019
7 5 4px 1.49741 0.05045 -0.002 0.000 -0.050
7 6 4py 0.03597 0.00697 0.000 0.001 -0.007
7 7 4pz 0.01578 0.00813 -0.001 -0.001 -0.008
7 8 4px 0.10896 0.00092 0.001 0.000 0.001
7 9 4Pdxy 0.01258 0.00254 -0.000 -0.000 0.003
7 10 4Pdyz 0.00895 0.00146 0.000 0.000 0.001
7 11 4Pdz2 0.01215 0.00255 0.000 0.000 0.003
7 12 4Pdxz 0.00954 0.00203 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01179 0.00269 -0.000 -0.000 0.003
7 Total 7.02856 0.07623 0.000 0.000 -0.076
8 1 4s 1.87252 0.01138 -0.000 0.000 -0.011
8 2 4s 0.04308 0.00501 0.000 -0.000 0.005
8 3 4py 1.39826 0.07763 0.000 0.000 -0.078
8 4 4pz 1.69967 0.02210 -0.005 -0.000 -0.022
8 5 4px 1.81126 0.02940 0.004 0.000 0.029
8 6 4py 0.14329 0.00495 -0.000 -0.000 0.005
8 7 4pz 0.01398 0.00774 0.001 0.000 -0.008
8 8 4px -0.00418 0.01071 -0.001 0.000 -0.011
8 9 4Pdxy 0.01134 0.00267 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00226 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00863 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00242 0.000 -0.000 0.002
8 Total 7.03232 0.07882 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00342 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 55
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.437584 0.000000 0.000000
-3.218792 5.575111 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.437584 6.437584 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1076.6877
<dSpData1D:S at geom step 55
<sparsity:sparsity for geom step 55
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 56
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 55
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00055 -0.00096 6.00349 } 6.00349
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1456.850 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203481 -3933.199371 -3933.199371 0.000640 -4.705674 0.004615
spin moment: {S} , |S| = { -0.00056 -0.00096 6.00343 } 6.00343
scf: 2 -3933.199381 -3933.199367 -3933.199367 0.000159 -4.704758 0.007882
spin moment: {S} , |S| = { -0.00056 -0.00097 6.00343 } 6.00343
scf: 3 -3933.199347 -3933.199373 -3933.199373 0.000108 -4.705342 0.000831
spin moment: {S} , |S| = { -0.00056 -0.00097 6.00343 } 6.00343
scf: 4 -3933.199375 -3933.199373 -3933.199373 0.000008 -4.705303 0.000382
spin moment: {S} , |S| = { -0.00056 -0.00097 6.00343 } 6.00343
scf: 5 -3933.199373 -3933.199373 -3933.199373 0.000018 -4.705227 0.000081
spin moment: {S} , |S| = { -0.00056 -0.00097 6.00343 } 6.00343
scf: 6 -3933.199373 -3933.199373 -3933.199373 0.000006 -4.705218 0.000039
spin moment: {S} , |S| = { -0.00056 -0.00098 6.00343 } 6.00343
scf: 7 -3933.199373 -3933.199373 -3933.199373 0.000001 -4.705217 0.000020
spin moment: {S} , |S| = { -0.00056 -0.00098 6.00343 } 6.00343
scf: 8 -3933.199373 -3933.199373 -3933.199373 0.000002 -4.705219 0.000010
spin moment: {S} , |S| = { -0.00057 -0.00098 6.00343 } 6.00343
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000016957
max |H_out - H_in| (eV) : 0.0000095792
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1994
spin moment: {S} , |S| = { -0.00057 -0.00098 6.00343 } 6.00343
siesta: Atomic forces (eV/Ang):
1 0.004455 -0.002572 0.000000
2 -0.028255 0.016313 -0.000001
3 0.018615 0.024061 0.008730
4 -0.008187 -0.031078 -0.013495
5 0.021171 0.019862 0.015343
6 -0.006616 -0.028266 -0.015343
7 0.022821 0.022629 0.013495
8 -0.011531 -0.028151 -0.008731
----------------------------------------
Tot 0.012473 -0.007201 -0.000002
----------------------------------------
Max 0.031078
Res 0.017889 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.031078 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.34 -0.07 0.00 0.10 0.06 0.24
(Free)E + p*V (eV/cell) -3933.1080
Target enthalpy (eV/cell) -3933.1994
siesta: Stress tensor (static) (eV/Ang**3):
-0.000213 0.000148 0.000036
0.000148 -0.000042 0.000063
0.000037 0.000063 0.000000
siesta: Pressure (static): 0.13604001 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000213 0.000148 0.000036
0.000148 -0.000042 0.000063
0.000037 0.000063 0.000000
siesta: Pressure (total): 0.13604001 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26600 0.03253 -0.000 -0.000 0.033
1 2 4s 0.85245 0.04218 -0.000 -0.000 0.042
1 3 4py 0.21217 0.03217 -0.000 -0.000 0.032
1 4 4pz 0.21812 0.02620 -0.000 -0.000 0.026
1 5 4px 0.21138 0.03209 0.000 0.000 0.032
1 6 3dxy 1.12101 0.68486 0.008 -0.000 0.685
1 7 3dyz 1.02021 0.40902 -0.009 -0.000 0.409
1 8 3dz2 1.19449 0.93762 -0.000 -0.000 0.938
1 9 3dxz 1.01942 0.41026 0.009 -0.000 0.410
1 10 3dx2-y2 1.11943 0.68277 -0.008 -0.000 0.683
1 11 3dxy -0.15913 0.01889 -0.004 0.000 -0.018
1 12 3dyz -0.18322 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11406 0.02358 0.000 0.000 -0.024
1 14 3dxz -0.18170 0.00557 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15867 0.01868 0.004 -0.000 -0.018
1 Total 5.90590 3.23611 -0.000 -0.000 3.236
2 1 4s -0.26599 0.03253 -0.000 -0.000 0.033
2 2 4s 0.85244 0.04218 0.000 0.000 0.042
2 3 4py 0.21215 0.03220 -0.000 -0.000 0.032
2 4 4pz 0.21812 0.02620 -0.000 -0.000 0.026
2 5 4px 0.21140 0.03207 -0.000 -0.000 0.032
2 6 3dxy 1.12085 0.68485 0.008 -0.000 0.685
2 7 3dyz 1.02018 0.40920 -0.009 -0.000 0.409
2 8 3dz2 1.19449 0.93761 -0.000 -0.000 0.938
2 9 3dxz 1.01941 0.41008 0.009 -0.000 0.410
2 10 3dx2-y2 1.11958 0.68278 -0.008 -0.000 0.683
2 11 3dxy -0.15919 0.01900 -0.004 0.000 -0.019
2 12 3dyz -0.18327 0.00537 0.004 -0.000 0.003
2 13 3dz2 -0.11406 0.02358 0.000 0.000 -0.024
2 14 3dxz -0.18162 0.00556 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15860 0.01858 0.004 -0.000 -0.018
2 Total 5.90589 3.23610 -0.000 -0.001 3.236
----------------------------------------------------------------
Total 11.81179 6.47222 -0.001 -0.001 6.472
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87250 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04309 0.00500 -0.000 0.000 0.005
3 3 4py 1.70978 0.00474 0.000 0.004 0.003
3 4 4pz 1.69931 0.02218 0.002 -0.004 -0.022
3 5 4px 1.49975 0.05117 -0.002 -0.000 -0.051
3 6 4py 0.03188 0.00680 0.000 -0.001 -0.007
3 7 4pz 0.01413 0.00775 -0.001 0.001 -0.008
3 8 4px 0.10735 0.00111 0.000 -0.000 0.001
3 9 4Pdxy 0.01239 0.00248 -0.000 0.000 0.002
3 10 4Pdyz 0.00894 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00198 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00261 -0.000 0.000 0.003
3 Total 7.03226 0.07876 0.000 -0.000 -0.079
4 1 4s 1.87164 0.01134 0.000 0.000 -0.011
4 2 4s 0.04356 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70242 0.00454 0.000 -0.004 0.002
4 4 4pz 1.69921 0.01977 0.003 0.004 -0.019
4 5 4px 1.49689 0.05053 -0.002 0.000 -0.050
4 6 4py 0.03534 0.00685 0.000 0.001 -0.007
4 7 4pz 0.01562 0.00809 -0.001 -0.001 -0.008
4 8 4px 0.10918 0.00087 0.001 0.000 0.001
4 9 4Pdxy 0.01257 0.00255 -0.000 -0.000 0.003
4 10 4Pdyz 0.00896 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01214 0.00254 0.000 0.000 0.003
4 12 4Pdxz 0.00951 0.00203 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01177 0.00267 -0.000 -0.000 0.003
4 Total 7.02882 0.07646 0.000 0.000 -0.076
5 1 4s 1.87264 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04302 0.00501 0.000 -0.000 0.005
5 3 4py 1.39998 0.07784 0.000 0.000 -0.078
5 4 4pz 1.70066 0.02197 -0.005 -0.000 -0.021
5 5 4px 1.81106 0.02890 0.004 0.000 0.029
5 6 4py 0.14231 0.00512 -0.000 -0.000 0.005
5 7 4pz 0.01345 0.00772 0.001 0.000 -0.008
5 8 4px -0.00439 0.01063 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00265 -0.000 0.000 0.003
5 10 4Pdyz 0.00973 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01200 0.00246 -0.000 -0.000 0.002
5 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00241 0.000 -0.000 0.002
5 Total 7.03302 0.07918 -0.001 0.000 -0.079
6 1 4s 1.87264 0.01137 0.000 -0.000 -0.011
6 2 4s 0.04302 0.00501 -0.000 0.000 0.005
6 3 4py 1.70956 0.00448 0.000 0.004 0.002
6 4 4pz 1.70066 0.02197 0.002 -0.004 -0.021
6 5 4px 1.50148 0.05152 -0.002 -0.000 -0.051
6 6 4py 0.03165 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01345 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10627 0.00132 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01200 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00943 0.00197 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00260 -0.000 0.000 0.003
6 Total 7.03302 0.07918 0.000 -0.000 -0.079
7 1 4s 1.87164 0.01134 0.000 0.000 -0.011
7 2 4s 0.04356 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70156 0.00456 0.000 -0.004 0.002
7 4 4pz 1.69921 0.01977 0.003 0.004 -0.019
7 5 4px 1.49775 0.05054 -0.002 0.000 -0.050
7 6 4py 0.03581 0.00696 0.000 0.001 -0.007
7 7 4pz 0.01562 0.00809 -0.001 -0.001 -0.008
7 8 4px 0.10872 0.00096 0.001 0.000 0.001
7 9 4Pdxy 0.01257 0.00254 -0.000 -0.000 0.003
7 10 4Pdyz 0.00894 0.00146 0.000 0.000 0.001
7 11 4Pdz2 0.01214 0.00254 0.000 0.000 0.003
7 12 4Pdxz 0.00954 0.00203 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01178 0.00269 -0.000 -0.000 0.003
7 Total 7.02882 0.07646 0.000 0.000 -0.076
8 1 4s 1.87250 0.01137 -0.000 0.000 -0.011
8 2 4s 0.04309 0.00500 0.000 -0.000 0.005
8 3 4py 1.39815 0.07760 0.000 0.000 -0.078
8 4 4pz 1.69931 0.02218 -0.005 -0.000 -0.022
8 5 4px 1.81138 0.02954 0.004 0.000 0.029
8 6 4py 0.14337 0.00493 -0.000 -0.000 0.005
8 7 4pz 0.01413 0.00775 0.001 0.000 -0.008
8 8 4px -0.00414 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01134 0.00268 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00242 0.000 -0.000 0.002
8 Total 7.03226 0.07876 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00343 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 56
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.437951 0.000000 0.000000
-3.218976 5.575429 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.437951 6.437951 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1076.8105
<dSpData1D:S at geom step 56
<sparsity:sparsity for geom step 56
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 57
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 56
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00057 -0.00098 6.00350 } 6.00350
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1456.684 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203589 -3933.199501 -3933.199501 0.000641 -4.705478 0.004617
spin moment: {S} , |S| = { -0.00057 -0.00099 6.00343 } 6.00343
scf: 2 -3933.199511 -3933.199497 -3933.199497 0.000159 -4.704565 0.007892
spin moment: {S} , |S| = { -0.00057 -0.00099 6.00343 } 6.00343
scf: 3 -3933.199477 -3933.199503 -3933.199503 0.000108 -4.705148 0.000839
spin moment: {S} , |S| = { -0.00057 -0.00099 6.00343 } 6.00343
scf: 4 -3933.199505 -3933.199503 -3933.199503 0.000008 -4.705108 0.000382
spin moment: {S} , |S| = { -0.00057 -0.00099 6.00343 } 6.00343
scf: 5 -3933.199503 -3933.199503 -3933.199503 0.000018 -4.705033 0.000084
spin moment: {S} , |S| = { -0.00058 -0.00100 6.00343 } 6.00343
scf: 6 -3933.199503 -3933.199503 -3933.199503 0.000005 -4.705025 0.000046
spin moment: {S} , |S| = { -0.00058 -0.00100 6.00343 } 6.00343
scf: 7 -3933.199503 -3933.199503 -3933.199503 0.000002 -4.705023 0.000019
spin moment: {S} , |S| = { -0.00058 -0.00100 6.00343 } 6.00343
scf: 8 -3933.199503 -3933.199503 -3933.199503 0.000002 -4.705026 0.000010
spin moment: {S} , |S| = { -0.00058 -0.00101 6.00343 } 6.00343
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000016981
max |H_out - H_in| (eV) : 0.0000096395
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1995
spin moment: {S} , |S| = { -0.00058 -0.00101 6.00343 } 6.00343
siesta: Atomic forces (eV/Ang):
1 -0.000113 0.000065 -0.000000
2 -0.023883 0.013789 -0.000001
3 0.020014 0.022014 0.010686
4 -0.007065 -0.030520 -0.009926
5 0.019520 0.019340 0.017861
6 -0.006989 -0.026574 -0.017862
7 0.022899 0.021379 0.009926
8 -0.009058 -0.028340 -0.010686
----------------------------------------
Tot 0.015324 -0.008847 -0.000002
----------------------------------------
Max 0.030520
Res 0.017160 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.030520 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.33 -0.07 0.03 0.10 0.06 0.23
(Free)E + p*V (eV/cell) -3933.1182
Target enthalpy (eV/cell) -3933.1995
siesta: Stress tensor (static) (eV/Ang**3):
-0.000207 0.000143 0.000035
0.000143 -0.000041 0.000060
0.000035 0.000060 0.000022
siesta: Pressure (static): 0.12091020 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000207 0.000143 0.000035
0.000143 -0.000041 0.000060
0.000035 0.000060 0.000022
siesta: Pressure (total): 0.12091020 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26617 0.03260 -0.000 -0.000 0.033
1 2 4s 0.85248 0.04213 -0.000 -0.000 0.042
1 3 4py 0.21211 0.03216 -0.000 -0.000 0.032
1 4 4pz 0.21820 0.02621 -0.000 -0.000 0.026
1 5 4px 0.21138 0.03209 0.000 0.000 0.032
1 6 3dxy 1.12082 0.68499 0.008 -0.000 0.685
1 7 3dyz 1.02017 0.40883 -0.009 -0.000 0.409
1 8 3dz2 1.19448 0.93766 -0.000 -0.000 0.938
1 9 3dxz 1.01947 0.41016 0.009 -0.000 0.410
1 10 3dx2-y2 1.11928 0.68289 -0.008 -0.000 0.683
1 11 3dxy -0.15890 0.01880 -0.004 0.000 -0.018
1 12 3dyz -0.18324 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11407 0.02360 0.000 0.000 -0.024
1 14 3dxz -0.18178 0.00558 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15852 0.01863 0.004 0.000 -0.018
1 Total 5.90569 3.23626 -0.000 -0.000 3.236
2 1 4s -0.26615 0.03259 -0.000 -0.000 0.033
2 2 4s 0.85247 0.04213 0.000 0.000 0.042
2 3 4py 0.21209 0.03219 -0.000 -0.000 0.032
2 4 4pz 0.21820 0.02620 -0.000 -0.000 0.026
2 5 4px 0.21140 0.03206 -0.000 -0.000 0.032
2 6 3dxy 1.12064 0.68498 0.008 -0.000 0.685
2 7 3dyz 1.02014 0.40903 -0.009 -0.000 0.409
2 8 3dz2 1.19448 0.93766 -0.000 -0.000 0.938
2 9 3dxz 1.01945 0.40996 0.009 -0.000 0.410
2 10 3dx2-y2 1.11944 0.68291 -0.008 -0.000 0.683
2 11 3dxy -0.15897 0.01892 -0.004 0.000 -0.019
2 12 3dyz -0.18330 0.00537 0.004 -0.000 0.003
2 13 3dz2 -0.11407 0.02360 0.000 0.000 -0.024
2 14 3dxz -0.18169 0.00557 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15844 0.01852 0.004 0.000 -0.018
2 Total 5.90568 3.23625 -0.000 -0.001 3.236
----------------------------------------------------------------
Total 11.81137 6.47251 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87249 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04311 0.00500 -0.000 0.000 0.005
3 3 4py 1.70971 0.00476 0.000 0.004 0.003
3 4 4pz 1.69894 0.02226 0.002 -0.004 -0.022
3 5 4px 1.49984 0.05105 -0.002 -0.000 -0.051
3 6 4py 0.03199 0.00681 0.000 -0.001 -0.007
3 7 4pz 0.01428 0.00775 -0.001 0.001 -0.008
3 8 4px 0.10738 0.00109 0.000 -0.000 0.001
3 9 4Pdxy 0.01240 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00893 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00198 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00262 -0.000 0.000 0.003
3 Total 7.03221 0.07870 0.000 -0.000 -0.079
4 1 4s 1.87167 0.01134 0.000 0.000 -0.011
4 2 4s 0.04356 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70284 0.00453 0.000 -0.004 0.002
4 4 4pz 1.69938 0.01993 0.003 0.004 -0.019
4 5 4px 1.49715 0.05062 -0.002 0.000 -0.051
4 6 4py 0.03513 0.00683 0.000 0.001 -0.007
4 7 4pz 0.01546 0.00806 -0.001 -0.001 -0.008
4 8 4px 0.10899 0.00090 0.001 0.000 0.001
4 9 4Pdxy 0.01255 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00896 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01212 0.00253 0.000 0.000 0.003
4 12 4Pdxz 0.00951 0.00203 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01176 0.00267 -0.000 -0.000 0.003
4 Total 7.02908 0.07669 0.000 0.000 -0.077
5 1 4s 1.87264 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04303 0.00501 0.000 -0.000 0.005
5 3 4py 1.40003 0.07782 0.000 0.000 -0.078
5 4 4pz 1.70042 0.02204 -0.005 -0.000 -0.021
5 5 4px 1.81115 0.02898 0.004 0.000 0.029
5 6 4py 0.14231 0.00512 -0.000 -0.000 0.005
5 7 4pz 0.01354 0.00772 0.001 0.000 -0.008
5 8 4px -0.00437 0.01064 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00265 -0.000 0.000 0.003
5 10 4Pdyz 0.00973 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01200 0.00246 -0.000 -0.000 0.002
5 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00241 0.000 -0.000 0.002
5 Total 7.03303 0.07915 -0.001 0.000 -0.079
6 1 4s 1.87264 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04303 0.00501 -0.000 0.000 0.005
6 3 4py 1.70947 0.00448 0.000 0.004 0.002
6 4 4pz 1.70042 0.02204 0.002 -0.004 -0.021
6 5 4px 1.50171 0.05143 -0.002 -0.000 -0.051
6 6 4py 0.03174 0.00673 0.000 -0.001 -0.007
6 7 4pz 0.01354 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10621 0.00130 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01200 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00943 0.00197 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00260 -0.000 0.000 0.003
6 Total 7.03303 0.07915 0.000 -0.000 -0.079
7 1 4s 1.87167 0.01134 0.000 0.000 -0.011
7 2 4s 0.04356 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70190 0.00454 0.000 -0.004 0.002
7 4 4pz 1.69938 0.01993 0.003 0.004 -0.019
7 5 4px 1.49809 0.05063 -0.002 0.000 -0.051
7 6 4py 0.03564 0.00694 0.000 0.001 -0.007
7 7 4pz 0.01546 0.00806 -0.001 -0.001 -0.008
7 8 4px 0.10849 0.00099 0.001 0.000 0.001
7 9 4Pdxy 0.01255 0.00253 -0.000 -0.000 0.003
7 10 4Pdyz 0.00893 0.00146 0.000 0.000 0.001
7 11 4Pdz2 0.01212 0.00253 0.000 0.000 0.003
7 12 4Pdxz 0.00953 0.00203 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01176 0.00268 -0.000 -0.000 0.003
7 Total 7.02908 0.07669 0.000 0.000 -0.077
8 1 4s 1.87249 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04311 0.00500 0.000 -0.000 0.005
8 3 4py 1.39804 0.07757 0.000 0.000 -0.078
8 4 4pz 1.69894 0.02226 -0.005 -0.000 -0.022
8 5 4px 1.81150 0.02967 0.004 0.000 0.029
8 6 4py 0.14346 0.00491 -0.000 -0.000 0.005
8 7 4pz 0.01428 0.00775 0.001 0.000 -0.008
8 8 4px -0.00409 0.01074 -0.001 0.000 -0.011
8 9 4Pdxy 0.01134 0.00268 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00242 0.000 -0.000 0.002
8 Total 7.03221 0.07870 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00343 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 57
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.438318 0.000000 0.000000
-3.219159 5.575747 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.438318 6.438318 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1076.9333
<dSpData1D:S at geom step 57
<sparsity:sparsity for geom step 57
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 58
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 57
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00058 -0.00100 6.00350 } 6.00350
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1456.518 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203673 -3933.199608 -3933.199608 0.000643 -4.705317 0.004618
spin moment: {S} , |S| = { -0.00058 -0.00101 6.00344 } 6.00344
scf: 2 -3933.199618 -3933.199604 -3933.199604 0.000159 -4.704406 0.007901
spin moment: {S} , |S| = { -0.00059 -0.00102 6.00343 } 6.00343
scf: 3 -3933.199584 -3933.199610 -3933.199610 0.000109 -4.704989 0.000847
spin moment: {S} , |S| = { -0.00059 -0.00101 6.00344 } 6.00344
scf: 4 -3933.199612 -3933.199610 -3933.199610 0.000008 -4.704949 0.000382
spin moment: {S} , |S| = { -0.00059 -0.00102 6.00344 } 6.00344
scf: 5 -3933.199610 -3933.199610 -3933.199610 0.000018 -4.704875 0.000087
spin moment: {S} , |S| = { -0.00059 -0.00102 6.00344 } 6.00344
scf: 6 -3933.199610 -3933.199610 -3933.199610 0.000005 -4.704867 0.000052
spin moment: {S} , |S| = { -0.00059 -0.00102 6.00344 } 6.00344
scf: 7 -3933.199610 -3933.199610 -3933.199610 0.000003 -4.704864 0.000019
spin moment: {S} , |S| = { -0.00059 -0.00103 6.00344 } 6.00344
scf: 8 -3933.199610 -3933.199610 -3933.199610 0.000002 -4.704867 0.000010
spin moment: {S} , |S| = { -0.00060 -0.00103 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000016863
max |H_out - H_in| (eV) : 0.0000096814
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1996
spin moment: {S} , |S| = { -0.00060 -0.00103 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 -0.001357 0.000783 0.000000
2 -0.019948 0.011517 -0.000001
3 0.021407 0.019977 0.012637
4 -0.005944 -0.029955 -0.006365
5 0.017870 0.018817 0.020374
6 -0.007361 -0.024884 -0.020374
7 0.022970 0.020126 0.006365
8 -0.006597 -0.028528 -0.012637
----------------------------------------
Tot 0.021040 -0.012147 -0.000002
----------------------------------------
Max 0.029955
Res 0.016696 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.029955 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.32 -0.07 0.07 0.09 0.05 0.22
(Free)E + p*V (eV/cell) -3933.1286
Target enthalpy (eV/cell) -3933.1996
siesta: Stress tensor (static) (eV/Ang**3):
-0.000200 0.000138 0.000033
0.000138 -0.000041 0.000057
0.000033 0.000057 0.000043
siesta: Pressure (static): 0.10557614 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000200 0.000138 0.000033
0.000138 -0.000041 0.000057
0.000033 0.000057 0.000043
siesta: Pressure (total): 0.10557614 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26633 0.03266 -0.000 -0.000 0.033
1 2 4s 0.85250 0.04207 -0.000 -0.000 0.042
1 3 4py 0.21205 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21828 0.02621 -0.000 -0.000 0.026
1 5 4px 0.21137 0.03208 0.000 0.000 0.032
1 6 3dxy 1.12062 0.68513 0.008 -0.000 0.685
1 7 3dyz 1.02012 0.40865 -0.009 0.000 0.409
1 8 3dz2 1.19447 0.93771 -0.000 -0.000 0.938
1 9 3dxz 1.01950 0.41006 0.009 -0.000 0.410
1 10 3dx2-y2 1.11912 0.68301 -0.008 -0.000 0.683
1 11 3dxy -0.15868 0.01872 -0.004 0.000 -0.018
1 12 3dyz -0.18326 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11408 0.02362 0.000 0.000 -0.024
1 14 3dxz -0.18185 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15837 0.01857 0.004 0.000 -0.018
1 Total 5.90548 3.23641 -0.000 -0.000 3.236
2 1 4s -0.26631 0.03266 -0.000 -0.000 0.033
2 2 4s 0.85249 0.04207 0.000 0.000 0.042
2 3 4py 0.21202 0.03218 -0.000 -0.000 0.032
2 4 4pz 0.21828 0.02621 -0.000 -0.000 0.026
2 5 4px 0.21139 0.03205 -0.000 -0.000 0.032
2 6 3dxy 1.12044 0.68510 0.008 -0.000 0.685
2 7 3dyz 1.02009 0.40886 -0.009 -0.000 0.409
2 8 3dz2 1.19447 0.93770 -0.000 -0.000 0.938
2 9 3dxz 1.01950 0.40984 0.009 -0.000 0.410
2 10 3dx2-y2 1.11930 0.68303 -0.008 -0.000 0.683
2 11 3dxy -0.15876 0.01885 -0.004 0.000 -0.018
2 12 3dyz -0.18332 0.00538 0.004 -0.000 0.003
2 13 3dz2 -0.11407 0.02362 0.000 0.000 -0.024
2 14 3dxz -0.18176 0.00558 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15828 0.01845 0.004 0.000 -0.018
2 Total 5.90547 3.23640 -0.000 -0.001 3.236
----------------------------------------------------------------
Total 11.81095 6.47280 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87247 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04313 0.00500 -0.000 0.000 0.005
3 3 4py 1.70963 0.00479 0.000 0.004 0.003
3 4 4pz 1.69858 0.02235 0.002 -0.004 -0.022
3 5 4px 1.49992 0.05094 -0.002 -0.000 -0.051
3 6 4py 0.03209 0.00681 0.000 -0.001 -0.007
3 7 4pz 0.01443 0.00775 -0.001 0.001 -0.008
3 8 4px 0.10741 0.00106 0.000 -0.000 0.001
3 9 4Pdxy 0.01240 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00893 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01207 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00262 -0.000 0.000 0.003
3 Total 7.03215 0.07864 0.000 -0.000 -0.079
4 1 4s 1.87170 0.01134 0.000 0.000 -0.011
4 2 4s 0.04355 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70325 0.00451 0.000 -0.004 0.002
4 4 4pz 1.69956 0.02010 0.003 0.004 -0.019
4 5 4px 1.49742 0.05071 -0.002 0.000 -0.051
4 6 4py 0.03493 0.00680 0.000 0.001 -0.007
4 7 4pz 0.01530 0.00803 -0.001 -0.001 -0.008
4 8 4px 0.10879 0.00093 0.001 0.000 0.001
4 9 4Pdxy 0.01254 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00895 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01211 0.00253 0.000 0.000 0.003
4 12 4Pdxz 0.00951 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01175 0.00266 -0.000 -0.000 0.003
4 Total 7.02934 0.07692 0.000 0.000 -0.077
5 1 4s 1.87263 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04305 0.00500 0.000 -0.000 0.005
5 3 4py 1.40007 0.07781 0.000 0.000 -0.078
5 4 4pz 1.70017 0.02210 -0.005 -0.000 -0.022
5 5 4px 1.81125 0.02906 0.004 0.000 0.029
5 6 4py 0.14231 0.00512 -0.000 -0.000 0.005
5 7 4pz 0.01363 0.00771 0.001 0.000 -0.008
5 8 4px -0.00434 0.01065 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00265 -0.000 0.000 0.003
5 10 4Pdyz 0.00973 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01201 0.00246 -0.000 -0.000 0.002
5 12 4Pdxz 0.00858 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00241 0.000 -0.000 0.002
5 Total 7.03303 0.07913 -0.001 0.000 -0.079
6 1 4s 1.87263 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04305 0.00500 -0.000 0.000 0.005
6 3 4py 1.70938 0.00447 0.000 0.004 0.002
6 4 4pz 1.70017 0.02210 0.002 -0.004 -0.022
6 5 4px 1.50194 0.05134 -0.002 -0.000 -0.051
6 6 4py 0.03182 0.00673 0.000 -0.001 -0.007
6 7 4pz 0.01363 0.00771 -0.001 0.001 -0.008
6 8 4px 0.10614 0.00129 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01201 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00943 0.00197 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00260 -0.000 0.000 0.003
6 Total 7.03303 0.07913 0.000 -0.000 -0.079
7 1 4s 1.87170 0.01134 0.000 0.000 -0.011
7 2 4s 0.04355 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70225 0.00453 0.000 -0.004 0.002
7 4 4pz 1.69956 0.02010 0.003 0.004 -0.019
7 5 4px 1.49843 0.05072 -0.002 0.000 -0.051
7 6 4py 0.03547 0.00693 0.000 0.001 -0.007
7 7 4pz 0.01530 0.00803 -0.001 -0.001 -0.008
7 8 4px 0.10825 0.00103 0.001 0.000 0.001
7 9 4Pdxy 0.01254 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00892 0.00146 0.000 0.000 0.001
7 11 4Pdz2 0.01211 0.00253 0.000 0.000 0.003
7 12 4Pdxz 0.00953 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01175 0.00268 -0.000 -0.000 0.003
7 Total 7.02934 0.07692 0.000 0.000 -0.077
8 1 4s 1.87247 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04313 0.00500 0.000 -0.000 0.005
8 3 4py 1.39793 0.07754 0.000 0.000 -0.078
8 4 4pz 1.69858 0.02235 -0.005 -0.000 -0.022
8 5 4px 1.81163 0.02981 0.004 0.000 0.029
8 6 4py 0.14354 0.00489 -0.000 -0.000 0.005
8 7 4pz 0.01443 0.00775 0.001 0.000 -0.008
8 8 4px -0.00404 0.01076 -0.001 0.000 -0.011
8 9 4Pdxy 0.01134 0.00268 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01207 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00242 0.000 -0.000 0.002
8 Total 7.03215 0.07864 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 58
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.438686 0.000000 0.000000
-3.219343 5.576065 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.438686 6.438686 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1077.0561
<dSpData1D:S at geom step 58
<sparsity:sparsity for geom step 58
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 59
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 58
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00059 -0.00103 6.00350 } 6.00350
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1456.352 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203735 -3933.199692 -3933.199692 0.000644 -4.705192 0.004619
spin moment: {S} , |S| = { -0.00060 -0.00104 6.00344 } 6.00344
scf: 2 -3933.199703 -3933.199688 -3933.199688 0.000159 -4.704282 0.007911
spin moment: {S} , |S| = { -0.00060 -0.00104 6.00344 } 6.00344
scf: 3 -3933.199668 -3933.199694 -3933.199694 0.000109 -4.704864 0.000855
spin moment: {S} , |S| = { -0.00060 -0.00104 6.00344 } 6.00344
scf: 4 -3933.199696 -3933.199694 -3933.199694 0.000008 -4.704824 0.000381
spin moment: {S} , |S| = { -0.00060 -0.00104 6.00344 } 6.00344
scf: 5 -3933.199694 -3933.199694 -3933.199694 0.000018 -4.704751 0.000089
spin moment: {S} , |S| = { -0.00060 -0.00105 6.00344 } 6.00344
scf: 6 -3933.199694 -3933.199694 -3933.199694 0.000005 -4.704744 0.000057
spin moment: {S} , |S| = { -0.00061 -0.00105 6.00344 } 6.00344
scf: 7 -3933.199694 -3933.199694 -3933.199694 0.000003 -4.704740 0.000019
spin moment: {S} , |S| = { -0.00061 -0.00105 6.00344 } 6.00344
scf: 8 -3933.199694 -3933.199694 -3933.199694 0.000002 -4.704743 0.000010
spin moment: {S} , |S| = { -0.00061 -0.00106 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000016773
max |H_out - H_in| (eV) : 0.0000097089
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1997
spin moment: {S} , |S| = { -0.00061 -0.00106 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 -0.001904 0.001099 0.000000
2 -0.016578 0.009571 -0.000001
3 0.022805 0.017948 0.014579
4 -0.004828 -0.029394 -0.002813
5 0.016234 0.018295 0.022882
6 -0.007727 -0.023207 -0.022882
7 0.023042 0.018878 0.002813
8 -0.004141 -0.028724 -0.014580
----------------------------------------
Tot 0.026903 -0.015532 -0.000002
----------------------------------------
Max 0.029394
Res 0.016476 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.029394 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.31 -0.06 0.10 0.09 0.05 0.21
(Free)E + p*V (eV/cell) -3933.1393
Target enthalpy (eV/cell) -3933.1997
siesta: Stress tensor (static) (eV/Ang**3):
-0.000193 0.000133 0.000031
0.000133 -0.000040 0.000054
0.000031 0.000054 0.000065
siesta: Pressure (static): 0.08986421 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000193 0.000133 0.000031
0.000133 -0.000040 0.000054
0.000031 0.000054 0.000065
siesta: Pressure (total): 0.08986421 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26650 0.03273 -0.000 -0.000 0.033
1 2 4s 0.85253 0.04202 -0.000 -0.000 0.042
1 3 4py 0.21199 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21836 0.02621 -0.000 -0.000 0.026
1 5 4px 0.21137 0.03208 0.000 0.000 0.032
1 6 3dxy 1.12043 0.68526 0.008 -0.000 0.685
1 7 3dyz 1.02007 0.40846 -0.009 0.000 0.408
1 8 3dz2 1.19446 0.93775 -0.000 -0.000 0.938
1 9 3dxz 1.01954 0.40996 0.009 -0.000 0.410
1 10 3dx2-y2 1.11897 0.68313 -0.008 -0.000 0.683
1 11 3dxy -0.15846 0.01863 -0.004 0.000 -0.018
1 12 3dyz -0.18328 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11408 0.02364 0.000 0.000 -0.024
1 14 3dxz -0.18193 0.00560 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15821 0.01852 0.004 0.000 -0.018
1 Total 5.90526 3.23655 -0.000 -0.000 3.237
2 1 4s -0.26648 0.03273 -0.000 -0.000 0.033
2 2 4s 0.85252 0.04202 0.000 0.000 0.042
2 3 4py 0.21196 0.03217 -0.000 -0.000 0.032
2 4 4pz 0.21836 0.02621 -0.000 -0.000 0.026
2 5 4px 0.21139 0.03204 -0.000 -0.000 0.032
2 6 3dxy 1.12023 0.68523 0.008 -0.000 0.685
2 7 3dyz 1.02004 0.40870 -0.009 -0.000 0.409
2 8 3dz2 1.19446 0.93775 -0.000 -0.000 0.938
2 9 3dxz 1.01954 0.40973 0.009 -0.000 0.410
2 10 3dx2-y2 1.11916 0.68315 -0.008 -0.000 0.683
2 11 3dxy -0.15854 0.01877 -0.004 0.000 -0.018
2 12 3dyz -0.18335 0.00538 0.004 -0.000 0.003
2 13 3dz2 -0.11408 0.02363 0.000 0.000 -0.024
2 14 3dxz -0.18184 0.00559 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15813 0.01839 0.004 0.000 -0.018
2 Total 5.90526 3.23655 -0.001 -0.001 3.237
----------------------------------------------------------------
Total 11.81053 6.47310 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87245 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04314 0.00499 -0.000 0.000 0.005
3 3 4py 1.70956 0.00481 0.000 0.004 0.003
3 4 4pz 1.69822 0.02243 0.002 -0.004 -0.022
3 5 4px 1.50001 0.05082 -0.002 -0.000 -0.051
3 6 4py 0.03219 0.00682 0.000 -0.001 -0.007
3 7 4pz 0.01459 0.00775 -0.001 0.001 -0.008
3 8 4px 0.10744 0.00103 0.000 -0.000 0.001
3 9 4Pdxy 0.01240 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00893 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01208 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01165 0.00262 -0.000 0.000 0.003
3 Total 7.03209 0.07858 0.000 -0.000 -0.079
4 1 4s 1.87172 0.01135 0.000 0.000 -0.011
4 2 4s 0.04355 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70367 0.00449 0.000 -0.004 0.002
4 4 4pz 1.69973 0.02026 0.003 0.004 -0.020
4 5 4px 1.49768 0.05080 -0.002 0.000 -0.051
4 6 4py 0.03472 0.00678 0.000 0.001 -0.007
4 7 4pz 0.01514 0.00800 -0.001 -0.001 -0.008
4 8 4px 0.10859 0.00096 0.001 0.000 0.001
4 9 4Pdxy 0.01253 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00894 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01210 0.00252 0.000 0.000 0.003
4 12 4Pdxz 0.00950 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01174 0.00265 -0.000 -0.000 0.003
4 Total 7.02960 0.07715 0.000 0.000 -0.077
5 1 4s 1.87263 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04306 0.00500 0.000 -0.000 0.005
5 3 4py 1.40012 0.07780 0.000 0.000 -0.078
5 4 4pz 1.69992 0.02217 -0.005 -0.000 -0.022
5 5 4px 1.81134 0.02914 0.004 0.000 0.029
5 6 4py 0.14230 0.00511 -0.000 -0.000 0.005
5 7 4pz 0.01373 0.00771 0.001 0.000 -0.008
5 8 4px -0.00432 0.01065 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00265 -0.000 0.000 0.003
5 10 4Pdyz 0.00973 0.00225 -0.000 -0.000 0.002
5 11 4Pdz2 0.01201 0.00246 -0.000 -0.000 0.002
5 12 4Pdxz 0.00857 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00241 0.000 -0.000 0.002
5 Total 7.03304 0.07911 -0.001 0.000 -0.079
6 1 4s 1.87263 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04306 0.00500 -0.000 0.000 0.005
6 3 4py 1.70929 0.00447 0.000 0.004 0.002
6 4 4pz 1.69992 0.02217 0.002 -0.004 -0.022
6 5 4px 1.50217 0.05125 -0.002 -0.000 -0.051
6 6 4py 0.03191 0.00673 0.000 -0.001 -0.007
6 7 4pz 0.01373 0.00771 -0.001 0.001 -0.008
6 8 4px 0.10608 0.00128 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01201 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00943 0.00197 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00260 -0.000 0.000 0.003
6 Total 7.03304 0.07911 0.000 -0.000 -0.079
7 1 4s 1.87172 0.01135 0.000 0.000 -0.011
7 2 4s 0.04355 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70259 0.00451 0.000 -0.004 0.002
7 4 4pz 1.69973 0.02026 0.003 0.004 -0.020
7 5 4px 1.49876 0.05082 -0.002 0.000 -0.051
7 6 4py 0.03530 0.00691 0.000 0.001 -0.007
7 7 4pz 0.01514 0.00800 -0.001 -0.001 -0.008
7 8 4px 0.10801 0.00107 0.001 0.000 0.001
7 9 4Pdxy 0.01253 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01210 0.00252 0.000 0.000 0.003
7 12 4Pdxz 0.00953 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01174 0.00267 -0.000 -0.000 0.003
7 Total 7.02960 0.07715 0.000 0.000 -0.077
8 1 4s 1.87245 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04314 0.00499 0.000 -0.000 0.005
8 3 4py 1.39782 0.07750 0.000 0.000 -0.078
8 4 4pz 1.69822 0.02243 -0.005 -0.000 -0.022
8 5 4px 1.81175 0.02995 0.004 -0.000 0.030
8 6 4py 0.14362 0.00487 -0.000 -0.000 0.005
8 7 4pz 0.01459 0.00775 0.001 0.000 -0.008
8 8 4px -0.00399 0.01077 -0.001 0.000 -0.011
8 9 4Pdxy 0.01134 0.00269 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01208 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00118 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01271 0.00242 0.000 -0.000 0.002
8 Total 7.03209 0.07858 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 59
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.439053 0.000000 0.000000
-3.219526 5.576383 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.439053 6.439053 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1077.1790
<dSpData1D:S at geom step 59
<sparsity:sparsity for geom step 59
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 60
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 59
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00061 -0.00105 6.00351 } 6.00351
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1456.186 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203773 -3933.199754 -3933.199754 0.000645 -4.705101 0.004621
spin moment: {S} , |S| = { -0.00061 -0.00106 6.00344 } 6.00344
scf: 2 -3933.199764 -3933.199749 -3933.199749 0.000160 -4.704193 0.007920
spin moment: {S} , |S| = { -0.00062 -0.00107 6.00344 } 6.00344
scf: 3 -3933.199729 -3933.199755 -3933.199755 0.000109 -4.704775 0.000863
spin moment: {S} , |S| = { -0.00062 -0.00107 6.00344 } 6.00344
scf: 4 -3933.199757 -3933.199755 -3933.199755 0.000008 -4.704735 0.000381
spin moment: {S} , |S| = { -0.00062 -0.00107 6.00344 } 6.00344
scf: 5 -3933.199756 -3933.199755 -3933.199755 0.000018 -4.704661 0.000092
spin moment: {S} , |S| = { -0.00062 -0.00108 6.00344 } 6.00344
scf: 6 -3933.199755 -3933.199755 -3933.199755 0.000004 -4.704655 0.000060
spin moment: {S} , |S| = { -0.00062 -0.00108 6.00344 } 6.00344
scf: 7 -3933.199755 -3933.199755 -3933.199755 0.000003 -4.704651 0.000019
spin moment: {S} , |S| = { -0.00062 -0.00108 6.00344 } 6.00344
scf: 8 -3933.199755 -3933.199755 -3933.199755 0.000002 -4.704653 0.000010
spin moment: {S} , |S| = { -0.00063 -0.00109 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000016666
max |H_out - H_in| (eV) : 0.0000097292
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1998
spin moment: {S} , |S| = { -0.00063 -0.00109 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 -0.004136 0.002388 0.000000
2 -0.013867 0.008006 -0.000001
3 0.024199 0.015930 0.016514
4 -0.003716 -0.028828 0.000728
5 0.014606 0.017775 0.025385
6 -0.008090 -0.021536 -0.025386
7 0.023108 0.017633 -0.000728
8 -0.001697 -0.028922 -0.016514
----------------------------------------
Tot 0.030406 -0.017555 -0.000002
----------------------------------------
Max 0.028922
Res 0.016509 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.028922 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.30 -0.06 0.14 0.08 0.05 0.20
(Free)E + p*V (eV/cell) -3933.1501
Target enthalpy (eV/cell) -3933.1998
siesta: Stress tensor (static) (eV/Ang**3):
-0.000186 0.000127 0.000030
0.000127 -0.000039 0.000051
0.000030 0.000051 0.000086
siesta: Pressure (static): 0.07387369 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000186 0.000127 0.000030
0.000127 -0.000039 0.000051
0.000030 0.000051 0.000086
siesta: Pressure (total): 0.07387369 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26666 0.03280 -0.000 -0.000 0.033
1 2 4s 0.85256 0.04196 -0.000 -0.000 0.042
1 3 4py 0.21192 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21844 0.02622 -0.000 -0.000 0.026
1 5 4px 0.21136 0.03208 0.000 0.000 0.032
1 6 3dxy 1.12024 0.68539 0.008 -0.000 0.685
1 7 3dyz 1.02002 0.40827 -0.009 0.000 0.408
1 8 3dz2 1.19445 0.93779 -0.000 -0.000 0.938
1 9 3dxz 1.01958 0.40986 0.009 -0.000 0.410
1 10 3dx2-y2 1.11882 0.68326 -0.008 -0.000 0.683
1 11 3dxy -0.15824 0.01855 -0.004 0.000 -0.018
1 12 3dyz -0.18330 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11409 0.02366 0.000 0.000 -0.024
1 14 3dxz -0.18200 0.00561 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15806 0.01846 0.004 0.000 -0.018
1 Total 5.90505 3.23670 -0.000 -0.000 3.237
2 1 4s -0.26664 0.03280 -0.000 -0.000 0.033
2 2 4s 0.85255 0.04196 0.000 0.000 0.042
2 3 4py 0.21190 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21844 0.02622 -0.000 -0.000 0.026
2 5 4px 0.21138 0.03204 -0.000 -0.000 0.032
2 6 3dxy 1.12003 0.68536 0.008 -0.000 0.685
2 7 3dyz 1.02000 0.40853 -0.009 -0.000 0.408
2 8 3dz2 1.19445 0.93779 -0.000 -0.000 0.938
2 9 3dxz 1.01958 0.40961 0.009 -0.000 0.410
2 10 3dx2-y2 1.11903 0.68327 -0.008 -0.000 0.683
2 11 3dxy -0.15833 0.01869 -0.004 0.000 -0.018
2 12 3dyz -0.18338 0.00538 0.004 -0.000 0.003
2 13 3dz2 -0.11408 0.02365 0.000 0.000 -0.024
2 14 3dxz -0.18191 0.00559 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15797 0.01832 0.004 0.000 -0.018
2 Total 5.90505 3.23670 -0.001 -0.001 3.237
----------------------------------------------------------------
Total 11.81010 6.47340 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87244 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04316 0.00499 -0.000 0.000 0.005
3 3 4py 1.70949 0.00484 0.000 0.004 0.003
3 4 4pz 1.69786 0.02251 0.002 -0.004 -0.022
3 5 4px 1.50010 0.05070 -0.002 -0.000 -0.051
3 6 4py 0.03230 0.00682 0.000 -0.001 -0.007
3 7 4pz 0.01474 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10746 0.00100 0.000 -0.000 0.001
3 9 4Pdxy 0.01240 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00892 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01209 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01165 0.00262 -0.000 0.000 0.003
3 Total 7.03204 0.07852 0.000 -0.000 -0.079
4 1 4s 1.87175 0.01135 0.000 0.000 -0.011
4 2 4s 0.04354 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70409 0.00447 0.000 -0.004 0.002
4 4 4pz 1.69991 0.02042 0.003 0.004 -0.020
4 5 4px 1.49795 0.05089 -0.002 0.000 -0.051
4 6 4py 0.03451 0.00676 0.000 0.001 -0.007
4 7 4pz 0.01498 0.00797 -0.001 -0.001 -0.008
4 8 4px 0.10839 0.00099 0.001 0.000 0.001
4 9 4Pdxy 0.01251 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00893 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01208 0.00251 0.000 0.000 0.003
4 12 4Pdxz 0.00950 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01173 0.00265 -0.000 -0.000 0.003
4 Total 7.02987 0.07738 0.000 0.000 -0.077
5 1 4s 1.87262 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04307 0.00499 0.000 -0.000 0.005
5 3 4py 1.40016 0.07779 0.000 0.000 -0.078
5 4 4pz 1.69968 0.02223 -0.005 -0.000 -0.022
5 5 4px 1.81144 0.02922 0.004 0.000 0.029
5 6 4py 0.14229 0.00511 -0.000 -0.000 0.005
5 7 4pz 0.01382 0.00771 0.001 0.000 -0.008
5 8 4px -0.00429 0.01066 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00265 -0.000 0.000 0.003
5 10 4Pdyz 0.00973 0.00226 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00246 -0.000 -0.000 0.002
5 12 4Pdxz 0.00857 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00241 0.000 -0.000 0.002
5 Total 7.03305 0.07908 -0.001 0.000 -0.079
6 1 4s 1.87262 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04307 0.00499 -0.000 0.000 0.005
6 3 4py 1.70920 0.00447 0.000 0.004 0.002
6 4 4pz 1.69968 0.02223 0.002 -0.004 -0.022
6 5 4px 1.50240 0.05116 -0.002 -0.000 -0.051
6 6 4py 0.03199 0.00673 0.000 -0.001 -0.007
6 7 4pz 0.01382 0.00771 -0.001 0.001 -0.008
6 8 4px 0.10601 0.00127 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00887 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00943 0.00198 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00260 -0.000 0.000 0.003
6 Total 7.03305 0.07908 0.000 -0.000 -0.079
7 1 4s 1.87175 0.01135 0.000 0.000 -0.011
7 2 4s 0.04354 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70293 0.00450 0.000 -0.004 0.002
7 4 4pz 1.69991 0.02042 0.003 0.004 -0.020
7 5 4px 1.49910 0.05091 -0.002 0.000 -0.051
7 6 4py 0.03513 0.00690 0.000 0.001 -0.007
7 7 4pz 0.01498 0.00797 -0.001 -0.001 -0.008
7 8 4px 0.10778 0.00111 0.001 0.000 0.001
7 9 4Pdxy 0.01251 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01208 0.00251 0.000 0.000 0.003
7 12 4Pdxz 0.00953 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01173 0.00267 -0.000 -0.000 0.003
7 Total 7.02987 0.07738 0.000 0.000 -0.077
8 1 4s 1.87244 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04316 0.00499 0.000 -0.000 0.005
8 3 4py 1.39771 0.07747 0.000 0.000 -0.077
8 4 4pz 1.69786 0.02251 -0.005 -0.000 -0.022
8 5 4px 1.81187 0.03008 0.004 -0.000 0.030
8 6 4py 0.14370 0.00485 -0.000 -0.000 0.005
8 7 4pz 0.01474 0.00776 0.001 0.000 -0.008
8 8 4px -0.00395 0.01079 -0.001 0.000 -0.011
8 9 4Pdxy 0.01134 0.00269 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01209 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00118 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01271 0.00242 0.000 -0.000 0.002
8 Total 7.03204 0.07852 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 60
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.439420 0.000000 0.000000
-3.219710 5.576701 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.439420 6.439420 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1077.3018
<dSpData1D:S at geom step 60
<sparsity:sparsity for geom step 60
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 61
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 60
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00063 -0.00108 6.00351 } 6.00351
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1456.020 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203789 -3933.199791 -3933.199791 0.000647 -4.705045 0.004622
spin moment: {S} , |S| = { -0.00063 -0.00109 6.00345 } 6.00345
scf: 2 -3933.199802 -3933.199787 -3933.199787 0.000160 -4.704139 0.007929
spin moment: {S} , |S| = { -0.00064 -0.00110 6.00345 } 6.00345
scf: 3 -3933.199766 -3933.199793 -3933.199793 0.000110 -4.704720 0.000871
spin moment: {S} , |S| = { -0.00063 -0.00110 6.00345 } 6.00345
scf: 4 -3933.199795 -3933.199793 -3933.199793 0.000008 -4.704680 0.000381
spin moment: {S} , |S| = { -0.00064 -0.00110 6.00345 } 6.00345
scf: 5 -3933.199794 -3933.199793 -3933.199793 0.000018 -4.704607 0.000095
spin moment: {S} , |S| = { -0.00064 -0.00111 6.00345 } 6.00345
scf: 6 -3933.199793 -3933.199793 -3933.199793 0.000004 -4.704601 0.000063
spin moment: {S} , |S| = { -0.00064 -0.00111 6.00345 } 6.00345
scf: 7 -3933.199793 -3933.199793 -3933.199793 0.000004 -4.704596 0.000019
spin moment: {S} , |S| = { -0.00064 -0.00111 6.00345 } 6.00345
scf: 8 -3933.199793 -3933.199793 -3933.199793 0.000002 -4.704599 0.000010
spin moment: {S} , |S| = { -0.00065 -0.00112 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000016599
max |H_out - H_in| (eV) : 0.0000097431
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1998
spin moment: {S} , |S| = { -0.00065 -0.00112 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.010396 0.006002 -0.000000
2 -0.011417 0.006592 -0.000001
3 0.025590 0.013919 0.018444
4 -0.002610 -0.028261 0.004262
5 0.012984 0.017256 0.027883
6 -0.008452 -0.019873 -0.027883
7 0.023170 0.016391 -0.004263
8 0.000740 -0.029121 -0.018445
----------------------------------------
Tot 0.029610 -0.017095 -0.000002
----------------------------------------
Max 0.029121
Res 0.016870 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.029121 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.29 -0.06 0.17 0.08 0.04 0.20
(Free)E + p*V (eV/cell) -3933.1610
Target enthalpy (eV/cell) -3933.1998
siesta: Stress tensor (static) (eV/Ang**3):
-0.000178 0.000122 0.000028
0.000122 -0.000037 0.000048
0.000028 0.000048 0.000108
siesta: Pressure (static): 0.05771704 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000178 0.000122 0.000028
0.000122 -0.000037 0.000048
0.000028 0.000048 0.000108
siesta: Pressure (total): 0.05771704 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26683 0.03287 -0.000 -0.000 0.033
1 2 4s 0.85259 0.04191 -0.000 -0.000 0.042
1 3 4py 0.21186 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21851 0.02622 -0.000 -0.000 0.026
1 5 4px 0.21135 0.03207 0.000 0.000 0.032
1 6 3dxy 1.12006 0.68553 0.008 -0.000 0.685
1 7 3dyz 1.01997 0.40808 -0.009 0.000 0.408
1 8 3dz2 1.19444 0.93784 -0.000 -0.000 0.938
1 9 3dxz 1.01962 0.40976 0.009 -0.000 0.410
1 10 3dx2-y2 1.11866 0.68338 -0.008 -0.000 0.683
1 11 3dxy -0.15802 0.01846 -0.004 0.000 -0.018
1 12 3dyz -0.18331 0.00536 0.004 -0.000 0.003
1 13 3dz2 -0.11409 0.02368 0.000 0.000 -0.024
1 14 3dxz -0.18208 0.00562 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15790 0.01841 0.004 0.000 -0.018
1 Total 5.90483 3.23685 -0.000 -0.000 3.237
2 1 4s -0.26681 0.03286 -0.000 -0.000 0.033
2 2 4s 0.85257 0.04191 0.000 0.000 0.042
2 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21852 0.02622 -0.000 -0.000 0.026
2 5 4px 0.21138 0.03203 -0.000 -0.000 0.032
2 6 3dxy 1.11982 0.68549 0.008 -0.000 0.685
2 7 3dyz 1.01995 0.40836 -0.009 -0.000 0.408
2 8 3dz2 1.19444 0.93784 -0.000 -0.000 0.938
2 9 3dxz 1.01963 0.40949 0.009 -0.000 0.409
2 10 3dx2-y2 1.11889 0.68340 -0.008 -0.000 0.683
2 11 3dxy -0.15811 0.01862 -0.004 0.000 -0.018
2 12 3dyz -0.18340 0.00538 0.004 -0.000 0.003
2 13 3dz2 -0.11409 0.02367 0.000 0.000 -0.024
2 14 3dxz -0.18198 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15781 0.01826 0.004 0.000 -0.018
2 Total 5.90484 3.23685 -0.001 -0.001 3.237
----------------------------------------------------------------
Total 11.80967 6.47369 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87242 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04317 0.00498 -0.000 0.000 0.005
3 3 4py 1.70941 0.00486 0.000 0.004 0.003
3 4 4pz 1.69750 0.02259 0.002 -0.004 -0.022
3 5 4px 1.50019 0.05058 -0.002 -0.000 -0.051
3 6 4py 0.03240 0.00683 0.000 -0.001 -0.007
3 7 4pz 0.01488 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10748 0.00098 0.000 -0.000 0.001
3 9 4Pdxy 0.01241 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00892 0.00147 0.000 -0.000 0.001
3 11 4Pdz2 0.01210 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01165 0.00262 -0.000 0.000 0.003
3 Total 7.03198 0.07846 0.000 -0.000 -0.078
4 1 4s 1.87178 0.01135 0.000 0.000 -0.011
4 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70450 0.00446 0.000 -0.004 0.002
4 4 4pz 1.70008 0.02059 0.003 0.004 -0.020
4 5 4px 1.49821 0.05098 -0.002 0.000 -0.051
4 6 4py 0.03430 0.00673 0.000 0.001 -0.007
4 7 4pz 0.01482 0.00794 -0.001 -0.001 -0.008
4 8 4px 0.10819 0.00102 0.001 0.000 0.001
4 9 4Pdxy 0.01250 0.00251 -0.000 -0.000 0.003
4 10 4Pdyz 0.00893 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01172 0.00264 -0.000 -0.000 0.003
4 Total 7.03013 0.07761 0.000 0.000 -0.078
5 1 4s 1.87261 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04308 0.00499 0.000 -0.000 0.005
5 3 4py 1.40021 0.07777 0.000 0.000 -0.078
5 4 4pz 1.69943 0.02229 -0.005 -0.000 -0.022
5 5 4px 1.81153 0.02930 0.004 -0.000 0.029
5 6 4py 0.14229 0.00510 -0.000 -0.000 0.005
5 7 4pz 0.01391 0.00771 0.001 0.000 -0.008
5 8 4px -0.00427 0.01067 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00265 -0.000 0.000 0.003
5 10 4Pdyz 0.00973 0.00226 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00246 -0.000 -0.000 0.002
5 12 4Pdxz 0.00856 0.00118 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00241 0.000 -0.000 0.002
5 Total 7.03305 0.07906 -0.001 0.000 -0.079
6 1 4s 1.87261 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04308 0.00499 -0.000 0.000 0.005
6 3 4py 1.70911 0.00447 0.000 0.004 0.002
6 4 4pz 1.69943 0.02229 0.002 -0.004 -0.022
6 5 4px 1.50263 0.05107 -0.002 -0.000 -0.051
6 6 4py 0.03207 0.00673 0.000 -0.001 -0.007
6 7 4pz 0.01391 0.00771 -0.001 0.001 -0.008
6 8 4px 0.10595 0.00126 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00886 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00943 0.00198 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00260 -0.000 0.000 0.003
6 Total 7.03305 0.07906 0.000 -0.000 -0.079
7 1 4s 1.87178 0.01135 0.000 0.000 -0.011
7 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70328 0.00448 0.000 -0.004 0.002
7 4 4pz 1.70008 0.02059 0.003 0.004 -0.020
7 5 4px 1.49944 0.05100 -0.002 0.000 -0.051
7 6 4py 0.03496 0.00688 0.000 0.001 -0.007
7 7 4pz 0.01482 0.00794 -0.001 -0.001 -0.008
7 8 4px 0.10754 0.00115 0.001 0.000 0.001
7 9 4Pdxy 0.01250 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.002
7 12 4Pdxz 0.00952 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01172 0.00266 -0.000 -0.000 0.003
7 Total 7.03013 0.07761 0.000 0.000 -0.078
8 1 4s 1.87242 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04317 0.00498 0.000 -0.000 0.005
8 3 4py 1.39761 0.07744 0.000 0.000 -0.077
8 4 4pz 1.69750 0.02259 -0.005 -0.000 -0.022
8 5 4px 1.81199 0.03022 0.004 -0.000 0.030
8 6 4py 0.14379 0.00483 -0.000 -0.000 0.005
8 7 4pz 0.01488 0.00776 0.001 0.000 -0.008
8 8 4px -0.00390 0.01080 -0.001 0.000 -0.011
8 9 4Pdxy 0.01134 0.00269 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01210 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00119 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01272 0.00242 0.000 -0.000 0.002
8 Total 7.03198 0.07846 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 61
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.439787 0.000000 0.000000
-3.219894 5.577019 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.439787 6.439787 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1077.4247
<dSpData1D:S at geom step 61
<sparsity:sparsity for geom step 61
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 62
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 61
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00065 -0.00112 6.00352 } 6.00352
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1455.854 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203775 -3933.199801 -3933.199801 0.000648 -4.705023 0.004623
spin moment: {S} , |S| = { -0.00065 -0.00113 6.00345 } 6.00345
scf: 2 -3933.199811 -3933.199796 -3933.199796 0.000160 -4.704120 0.007938
spin moment: {S} , |S| = { -0.00066 -0.00114 6.00345 } 6.00345
scf: 3 -3933.199775 -3933.199802 -3933.199802 0.000112 -4.704700 0.000880
spin moment: {S} , |S| = { -0.00065 -0.00113 6.00345 } 6.00345
scf: 4 -3933.199805 -3933.199802 -3933.199802 0.000008 -4.704660 0.000381
spin moment: {S} , |S| = { -0.00066 -0.00114 6.00345 } 6.00345
scf: 5 -3933.199803 -3933.199803 -3933.199803 0.000018 -4.704588 0.000097
spin moment: {S} , |S| = { -0.00066 -0.00114 6.00345 } 6.00345
scf: 6 -3933.199803 -3933.199803 -3933.199803 0.000004 -4.704582 0.000064
spin moment: {S} , |S| = { -0.00066 -0.00115 6.00345 } 6.00345
scf: 7 -3933.199803 -3933.199803 -3933.199803 0.000004 -4.704577 0.000019
spin moment: {S} , |S| = { -0.00066 -0.00115 6.00345 } 6.00345
scf: 8 -3933.199802 -3933.199803 -3933.199803 0.000002 -4.704579 0.000010
spin moment: {S} , |S| = { -0.00067 -0.00116 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000016513
max |H_out - H_in| (eV) : 0.0000097518
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1998
spin moment: {S} , |S| = { -0.00067 -0.00116 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.019683 0.011364 0.000000
2 -0.008995 0.005193 -0.000001
3 0.026977 0.011915 0.020366
4 -0.001506 -0.027692 0.007788
5 0.011370 0.016735 0.030378
6 -0.008808 -0.018214 -0.030378
7 0.023229 0.015151 -0.007788
8 0.003169 -0.029321 -0.020366
----------------------------------------
Tot 0.025753 -0.014869 -0.000002
----------------------------------------
Max 0.030378
Res 0.017698 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.030378 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.27 -0.06 0.21 0.07 0.04 0.19
(Free)E + p*V (eV/cell) -3933.1719
Target enthalpy (eV/cell) -3933.1998
siesta: Stress tensor (static) (eV/Ang**3):
-0.000171 0.000116 0.000026
0.000116 -0.000036 0.000045
0.000026 0.000045 0.000129
siesta: Pressure (static): 0.04147308 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000171 0.000116 0.000026
0.000116 -0.000036 0.000045
0.000026 0.000045 0.000129
siesta: Pressure (total): 0.04147308 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26700 0.03294 -0.000 -0.000 0.033
1 2 4s 0.85262 0.04185 -0.000 -0.000 0.042
1 3 4py 0.21180 0.03209 -0.000 -0.000 0.032
1 4 4pz 0.21859 0.02622 -0.000 -0.000 0.026
1 5 4px 0.21135 0.03207 0.000 0.000 0.032
1 6 3dxy 1.11987 0.68566 0.008 -0.000 0.686
1 7 3dyz 1.01992 0.40789 -0.009 0.000 0.408
1 8 3dz2 1.19443 0.93788 -0.000 -0.000 0.938
1 9 3dxz 1.01965 0.40966 0.009 -0.000 0.410
1 10 3dx2-y2 1.11851 0.68350 -0.008 -0.000 0.683
1 11 3dxy -0.15780 0.01838 -0.004 0.000 -0.018
1 12 3dyz -0.18333 0.00537 0.004 -0.000 0.003
1 13 3dz2 -0.11410 0.02370 0.000 0.000 -0.024
1 14 3dxz -0.18215 0.00563 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15775 0.01835 0.004 0.000 -0.018
1 Total 5.90461 3.23699 -0.000 -0.000 3.237
2 1 4s -0.26697 0.03293 -0.000 -0.000 0.033
2 2 4s 0.85260 0.04186 0.000 0.000 0.042
2 3 4py 0.21177 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21859 0.02622 -0.000 -0.000 0.026
2 5 4px 0.21137 0.03202 -0.000 -0.000 0.032
2 6 3dxy 1.11962 0.68562 0.008 -0.000 0.686
2 7 3dyz 1.01990 0.40819 -0.009 -0.000 0.408
2 8 3dz2 1.19443 0.93789 -0.000 -0.000 0.938
2 9 3dxz 1.01967 0.40938 0.009 -0.000 0.409
2 10 3dx2-y2 1.11875 0.68352 -0.008 -0.000 0.683
2 11 3dxy -0.15790 0.01854 -0.004 0.000 -0.018
2 12 3dyz -0.18343 0.00538 0.004 -0.000 0.003
2 13 3dz2 -0.11410 0.02369 0.000 0.000 -0.024
2 14 3dxz -0.18205 0.00561 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15765 0.01819 0.004 0.000 -0.018
2 Total 5.90462 3.23700 -0.001 -0.001 3.237
----------------------------------------------------------------
Total 11.80923 6.47399 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87241 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04319 0.00498 -0.000 0.000 0.005
3 3 4py 1.70934 0.00489 0.000 0.004 0.003
3 4 4pz 1.69714 0.02268 0.002 -0.004 -0.022
3 5 4px 1.50028 0.05046 -0.002 -0.000 -0.050
3 6 4py 0.03250 0.00683 0.000 -0.001 -0.007
3 7 4pz 0.01503 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10751 0.00095 0.000 -0.000 0.001
3 9 4Pdxy 0.01241 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00891 0.00147 0.000 -0.000 0.001
3 11 4Pdz2 0.01211 0.00250 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00200 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01165 0.00263 -0.000 0.000 0.003
3 Total 7.03193 0.07840 0.000 -0.000 -0.078
4 1 4s 1.87180 0.01135 0.000 0.000 -0.011
4 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70492 0.00444 0.000 -0.004 0.002
4 4 4pz 1.70026 0.02075 0.003 0.004 -0.020
4 5 4px 1.49848 0.05107 -0.002 0.000 -0.051
4 6 4py 0.03410 0.00671 0.000 0.001 -0.007
4 7 4pz 0.01466 0.00791 -0.001 -0.001 -0.008
4 8 4px 0.10799 0.00105 0.001 0.000 0.001
4 9 4Pdxy 0.01249 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00892 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01171 0.00263 -0.000 -0.000 0.003
4 Total 7.03039 0.07784 0.000 0.000 -0.078
5 1 4s 1.87261 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04309 0.00499 0.000 -0.000 0.005
5 3 4py 1.40026 0.07776 0.000 0.000 -0.078
5 4 4pz 1.69919 0.02236 -0.005 -0.000 -0.022
5 5 4px 1.81163 0.02938 0.004 -0.000 0.029
5 6 4py 0.14228 0.00510 -0.000 -0.000 0.005
5 7 4pz 0.01400 0.00771 0.001 0.000 -0.008
5 8 4px -0.00424 0.01068 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00265 -0.000 0.000 0.003
5 10 4Pdyz 0.00973 0.00226 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00246 -0.000 -0.000 0.002
5 12 4Pdxz 0.00856 0.00118 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00241 0.000 -0.000 0.002
5 Total 7.03306 0.07904 -0.001 0.000 -0.079
6 1 4s 1.87261 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04309 0.00499 -0.000 0.000 0.005
6 3 4py 1.70902 0.00447 0.000 0.004 0.002
6 4 4pz 1.69919 0.02236 0.002 -0.004 -0.022
6 5 4px 1.50287 0.05098 -0.002 -0.000 -0.051
6 6 4py 0.03216 0.00673 0.000 -0.001 -0.007
6 7 4pz 0.01400 0.00771 -0.001 0.001 -0.008
6 8 4px 0.10588 0.00125 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00886 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00943 0.00198 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00260 -0.000 0.000 0.003
6 Total 7.03306 0.07904 0.000 -0.000 -0.079
7 1 4s 1.87180 0.01135 0.000 0.000 -0.011
7 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70362 0.00447 0.000 -0.004 0.002
7 4 4pz 1.70026 0.02075 0.003 0.004 -0.020
7 5 4px 1.49978 0.05109 -0.002 0.000 -0.051
7 6 4py 0.03479 0.00687 0.000 0.001 -0.007
7 7 4pz 0.01466 0.00791 -0.001 -0.001 -0.008
7 8 4px 0.10730 0.00119 0.001 0.000 0.001
7 9 4Pdxy 0.01249 0.00248 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00952 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01171 0.00265 -0.000 -0.000 0.003
7 Total 7.03039 0.07784 0.000 0.000 -0.078
8 1 4s 1.87241 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04319 0.00498 0.000 -0.000 0.005
8 3 4py 1.39750 0.07741 0.000 0.000 -0.077
8 4 4pz 1.69714 0.02268 -0.005 -0.000 -0.022
8 5 4px 1.81212 0.03035 0.004 -0.000 0.030
8 6 4py 0.14387 0.00481 -0.000 -0.000 0.005
8 7 4pz 0.01503 0.00776 0.001 0.000 -0.008
8 8 4px -0.00385 0.01082 -0.001 0.000 -0.011
8 9 4Pdxy 0.01134 0.00270 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01211 0.00250 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00119 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01272 0.00242 0.000 -0.000 0.002
8 Total 7.03193 0.07840 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 62
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.439721 0.000000 0.000000
-3.219861 5.576962 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.439721 6.439721 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1077.4027
<dSpData1D:S at geom step 62
<sparsity:sparsity for geom step 62
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 63
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 62
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00067 -0.00116 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1455.883 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.199092 -3933.199803 -3933.199803 0.000116 -4.704595 0.000824
spin moment: {S} , |S| = { -0.00067 -0.00117 6.00345 } 6.00345
scf: 2 -3933.199797 -3933.199803 -3933.199803 0.000028 -4.704755 0.001417
spin moment: {S} , |S| = { -0.00068 -0.00118 6.00345 } 6.00345
scf: 3 -3933.199808 -3933.199803 -3933.199803 0.000020 -4.704652 0.000155
spin moment: {S} , |S| = { -0.00068 -0.00117 6.00345 } 6.00345
scf: 4 -3933.199803 -3933.199803 -3933.199803 0.000001 -4.704659 0.000066
spin moment: {S} , |S| = { -0.00068 -0.00117 6.00345 } 6.00345
scf: 5 -3933.199803 -3933.199803 -3933.199803 0.000003 -4.704672 0.000017
spin moment: {S} , |S| = { -0.00068 -0.00118 6.00345 } 6.00345
scf: 6 -3933.199803 -3933.199803 -3933.199803 0.000001 -4.704673 0.000011
spin moment: {S} , |S| = { -0.00068 -0.00118 6.00345 } 6.00345
scf: 7 -3933.199803 -3933.199803 -3933.199803 0.000001 -4.704674 0.000007
spin moment: {S} , |S| = { -0.00069 -0.00119 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000009777
max |H_out - H_in| (eV) : 0.0000072151
SCF cycle converged after 7 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.1998
spin moment: {S} , |S| = { -0.00069 -0.00119 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.017892 0.010330 0.000000
2 -0.009436 0.005448 -0.000001
3 0.026729 0.012276 0.020019
4 -0.001703 -0.027794 0.007156
5 0.011658 0.016829 0.029929
6 -0.008745 -0.018511 -0.029929
7 0.023219 0.015372 -0.007156
8 0.002733 -0.029286 -0.020020
----------------------------------------
Tot 0.026564 -0.015337 -0.000002
----------------------------------------
Max 0.029929
Res 0.017512 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.029929 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.28 -0.06 0.20 0.07 0.04 0.19
(Free)E + p*V (eV/cell) -3933.1700
Target enthalpy (eV/cell) -3933.1998
siesta: Stress tensor (static) (eV/Ang**3):
-0.000172 0.000117 0.000026
0.000117 -0.000036 0.000046
0.000026 0.000046 0.000125
siesta: Pressure (static): 0.04439268 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000172 0.000117 0.000026
0.000117 -0.000036 0.000046
0.000026 0.000046 0.000125
siesta: Pressure (total): 0.04439268 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26697 0.03293 -0.000 -0.000 0.033
1 2 4s 0.85261 0.04186 -0.000 -0.000 0.042
1 3 4py 0.21181 0.03210 -0.000 -0.000 0.032
1 4 4pz 0.21858 0.02622 -0.000 -0.000 0.026
1 5 4px 0.21135 0.03207 0.000 0.000 0.032
1 6 3dxy 1.11990 0.68564 0.008 -0.000 0.686
1 7 3dyz 1.01993 0.40793 -0.009 0.000 0.408
1 8 3dz2 1.19444 0.93787 -0.000 -0.000 0.938
1 9 3dxz 1.01965 0.40967 0.009 -0.000 0.410
1 10 3dx2-y2 1.11854 0.68348 -0.008 -0.000 0.683
1 11 3dxy -0.15784 0.01839 -0.004 0.000 -0.018
1 12 3dyz -0.18333 0.00537 0.004 -0.000 0.003
1 13 3dz2 -0.11410 0.02369 0.000 0.000 -0.024
1 14 3dxz -0.18214 0.00562 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15778 0.01836 0.004 0.000 -0.018
1 Total 5.90465 3.23697 -0.000 -0.000 3.237
2 1 4s -0.26694 0.03292 -0.000 -0.000 0.033
2 2 4s 0.85259 0.04187 0.000 0.000 0.042
2 3 4py 0.21178 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21858 0.02622 -0.000 -0.000 0.026
2 5 4px 0.21137 0.03202 -0.000 -0.000 0.032
2 6 3dxy 1.11966 0.68560 0.008 -0.000 0.686
2 7 3dyz 1.01991 0.40822 -0.009 -0.000 0.408
2 8 3dz2 1.19444 0.93788 -0.000 -0.000 0.938
2 9 3dxz 1.01966 0.40940 0.009 -0.000 0.409
2 10 3dx2-y2 1.11878 0.68350 -0.008 -0.000 0.683
2 11 3dxy -0.15793 0.01856 -0.004 0.000 -0.018
2 12 3dyz -0.18343 0.00538 0.004 -0.000 0.003
2 13 3dz2 -0.11409 0.02369 0.000 0.000 -0.024
2 14 3dxz -0.18204 0.00561 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15768 0.01821 0.004 0.000 -0.018
2 Total 5.90466 3.23697 -0.001 -0.001 3.237
----------------------------------------------------------------
Total 11.80931 6.47394 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87241 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04319 0.00498 -0.000 0.000 0.005
3 3 4py 1.70935 0.00488 0.000 0.004 0.003
3 4 4pz 1.69721 0.02266 0.002 -0.004 -0.022
3 5 4px 1.50026 0.05048 -0.002 -0.000 -0.050
3 6 4py 0.03248 0.00683 0.000 -0.001 -0.007
3 7 4pz 0.01501 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10750 0.00095 0.000 -0.000 0.001
3 9 4Pdxy 0.01241 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00892 0.00147 0.000 -0.000 0.001
3 11 4Pdz2 0.01211 0.00250 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00200 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01165 0.00263 -0.000 0.000 0.003
3 Total 7.03194 0.07841 0.000 -0.000 -0.078
4 1 4s 1.87180 0.01135 0.000 0.000 -0.011
4 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70484 0.00444 0.000 -0.004 0.002
4 4 4pz 1.70022 0.02072 0.003 0.004 -0.020
4 5 4px 1.49843 0.05105 -0.002 0.000 -0.051
4 6 4py 0.03413 0.00671 0.000 0.001 -0.007
4 7 4pz 0.01469 0.00791 -0.001 -0.001 -0.008
4 8 4px 0.10803 0.00105 0.001 0.000 0.001
4 9 4Pdxy 0.01249 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00892 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01171 0.00264 -0.000 -0.000 0.003
4 Total 7.03034 0.07780 0.000 0.000 -0.078
5 1 4s 1.87261 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04309 0.00499 0.000 -0.000 0.005
5 3 4py 1.40025 0.07776 0.000 0.000 -0.078
5 4 4pz 1.69923 0.02235 -0.005 -0.000 -0.022
5 5 4px 1.81161 0.02937 0.004 -0.000 0.029
5 6 4py 0.14228 0.00510 -0.000 -0.000 0.005
5 7 4pz 0.01398 0.00771 0.001 0.000 -0.008
5 8 4px -0.00425 0.01067 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00265 -0.000 0.000 0.003
5 10 4Pdyz 0.00973 0.00226 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00246 -0.000 -0.000 0.002
5 12 4Pdxz 0.00856 0.00118 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00241 0.000 -0.000 0.002
5 Total 7.03306 0.07904 -0.001 0.000 -0.079
6 1 4s 1.87261 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04309 0.00499 -0.000 0.000 0.005
6 3 4py 1.70903 0.00447 0.000 0.004 0.002
6 4 4pz 1.69923 0.02235 0.002 -0.004 -0.022
6 5 4px 1.50282 0.05100 -0.002 -0.000 -0.051
6 6 4py 0.03214 0.00673 0.000 -0.001 -0.007
6 7 4pz 0.01398 0.00771 -0.001 0.001 -0.008
6 8 4px 0.10589 0.00125 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00886 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00943 0.00198 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00260 -0.000 0.000 0.003
6 Total 7.03306 0.07904 0.000 -0.000 -0.079
7 1 4s 1.87180 0.01135 0.000 0.000 -0.011
7 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70356 0.00447 0.000 -0.004 0.002
7 4 4pz 1.70022 0.02072 0.003 0.004 -0.020
7 5 4px 1.49972 0.05107 -0.002 0.000 -0.051
7 6 4py 0.03482 0.00687 0.000 0.001 -0.007
7 7 4pz 0.01469 0.00791 -0.001 -0.001 -0.008
7 8 4px 0.10735 0.00118 0.001 0.000 0.001
7 9 4Pdxy 0.01249 0.00248 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00952 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01171 0.00266 -0.000 -0.000 0.003
7 Total 7.03034 0.07780 0.000 0.000 -0.078
8 1 4s 1.87241 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04319 0.00498 0.000 -0.000 0.005
8 3 4py 1.39752 0.07741 0.000 0.000 -0.077
8 4 4pz 1.69721 0.02266 -0.005 -0.000 -0.022
8 5 4px 1.81209 0.03033 0.004 -0.000 0.030
8 6 4py 0.14385 0.00481 -0.000 -0.000 0.005
8 7 4pz 0.01501 0.00776 0.001 0.000 -0.008
8 8 4px -0.00386 0.01082 -0.001 0.000 -0.011
8 9 4Pdxy 0.01134 0.00270 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01211 0.00250 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00119 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01272 0.00242 0.000 -0.000 0.002
8 Total 7.03194 0.07841 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0018
====================================
Begin CG opt. move = 63
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.440654 0.000000 0.000000
-3.220327 5.577770 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.440654 6.440654 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1077.7147
<dSpData1D:S at geom step 63
<sparsity:sparsity for geom step 63
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 64
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 63
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00068 -0.00119 6.00350 } 6.00350
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1455.462 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201211 -3933.199981 -3933.199981 0.000592 -4.704540 0.003866
spin moment: {S} , |S| = { -0.00069 -0.00120 6.00345 } 6.00345
scf: 2 -3933.199861 -3933.199971 -3933.199971 0.000287 -4.706059 0.015049
spin moment: {S} , |S| = { -0.00070 -0.00121 6.00345 } 6.00345
scf: 3 -3933.200061 -3933.199983 -3933.199983 0.000284 -4.704654 0.000821
spin moment: {S} , |S| = { -0.00069 -0.00120 6.00345 } 6.00345
scf: 4 -3933.199981 -3933.199983 -3933.199983 0.000014 -4.704688 0.000113
spin moment: {S} , |S| = { -0.00070 -0.00121 6.00345 } 6.00345
scf: 5 -3933.199984 -3933.199983 -3933.199983 0.000013 -4.704692 0.000105
spin moment: {S} , |S| = { -0.00070 -0.00121 6.00345 } 6.00345
scf: 6 -3933.199984 -3933.199983 -3933.199983 0.000008 -4.704694 0.000039
spin moment: {S} , |S| = { -0.00070 -0.00121 6.00345 } 6.00345
scf: 7 -3933.199984 -3933.199983 -3933.199983 0.000004 -4.704694 0.000018
spin moment: {S} , |S| = { -0.00070 -0.00122 6.00345 } 6.00345
scf: 8 -3933.199983 -3933.199983 -3933.199983 0.000001 -4.704696 0.000005
spin moment: {S} , |S| = { -0.00071 -0.00122 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010710
max |H_out - H_in| (eV) : 0.0000053924
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2000
spin moment: {S} , |S| = { -0.00071 -0.00122 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.009844 0.005684 -0.000000
2 -0.004363 0.002519 -0.000001
3 0.022538 0.011040 0.020221
4 -0.004066 -0.024469 0.006507
5 0.009077 0.015623 0.026673
6 -0.008991 -0.015672 -0.026673
7 0.019158 0.015756 -0.006507
8 0.001708 -0.025039 -0.020222
----------------------------------------
Tot 0.025216 -0.014559 -0.000003
----------------------------------------
Max 0.026673
Res 0.015307 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.026673 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.26 -0.06 0.18 0.06 0.03 0.18
(Free)E + p*V (eV/cell) -3933.1700
Target enthalpy (eV/cell) -3933.2000
siesta: Stress tensor (static) (eV/Ang**3):
-0.000162 0.000109 0.000021
0.000109 -0.000036 0.000037
0.000021 0.000037 0.000115
siesta: Pressure (static): 0.04453216 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000162 0.000109 0.000021
0.000109 -0.000036 0.000037
0.000021 0.000037 0.000115
siesta: Pressure (total): 0.04453216 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26658 0.03287 -0.000 -0.000 0.033
1 2 4s 0.85232 0.04191 -0.000 -0.000 0.042
1 3 4py 0.21179 0.03210 -0.000 -0.000 0.032
1 4 4pz 0.21856 0.02621 -0.000 -0.000 0.026
1 5 4px 0.21137 0.03207 0.000 0.000 0.032
1 6 3dxy 1.11982 0.68552 0.008 -0.000 0.685
1 7 3dyz 1.01991 0.40799 -0.009 0.000 0.408
1 8 3dz2 1.19439 0.93787 -0.000 -0.000 0.938
1 9 3dxz 1.01969 0.40968 0.009 -0.000 0.410
1 10 3dx2-y2 1.11862 0.68344 -0.008 -0.000 0.683
1 11 3dxy -0.15783 0.01839 -0.004 0.000 -0.018
1 12 3dyz -0.18326 0.00539 0.004 -0.000 0.003
1 13 3dz2 -0.11408 0.02369 0.000 0.000 -0.024
1 14 3dxz -0.18214 0.00562 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15781 0.01834 0.004 0.000 -0.018
1 Total 5.90477 3.23691 -0.000 -0.000 3.237
2 1 4s -0.26651 0.03287 -0.000 -0.000 0.033
2 2 4s 0.85223 0.04192 0.000 0.000 0.042
2 3 4py 0.21178 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21856 0.02622 -0.000 -0.000 0.026
2 5 4px 0.21140 0.03204 -0.000 -0.000 0.032
2 6 3dxy 1.11964 0.68551 0.008 -0.000 0.685
2 7 3dyz 1.01987 0.40821 -0.009 -0.000 0.408
2 8 3dz2 1.19436 0.93786 -0.000 -0.000 0.938
2 9 3dxz 1.01970 0.40950 0.009 -0.000 0.409
2 10 3dx2-y2 1.11877 0.68343 -0.008 -0.000 0.683
2 11 3dxy -0.15790 0.01851 -0.004 0.000 -0.018
2 12 3dyz -0.18333 0.00540 0.004 -0.000 0.003
2 13 3dz2 -0.11405 0.02367 0.000 0.000 -0.024
2 14 3dxz -0.18207 0.00561 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15772 0.01821 0.004 0.000 -0.018
2 Total 5.90475 3.23698 -0.001 -0.001 3.237
----------------------------------------------------------------
Total 11.80952 6.47389 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87238 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04320 0.00498 -0.000 0.000 0.005
3 3 4py 1.70917 0.00484 0.000 0.004 0.003
3 4 4pz 1.69749 0.02262 0.002 -0.004 -0.022
3 5 4px 1.50059 0.05055 -0.002 -0.000 -0.050
3 6 4py 0.03255 0.00683 0.000 -0.001 -0.007
3 7 4pz 0.01488 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10730 0.00099 0.000 -0.000 0.001
3 9 4Pdxy 0.01240 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00147 0.000 -0.000 0.001
3 11 4Pdz2 0.01209 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00263 -0.000 0.000 0.003
3 Total 7.03205 0.07845 0.000 -0.000 -0.078
4 1 4s 1.87179 0.01135 0.000 0.000 -0.011
4 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70480 0.00445 0.000 -0.004 0.002
4 4 4pz 1.70022 0.02081 0.003 0.004 -0.020
4 5 4px 1.49862 0.05107 -0.002 0.000 -0.051
4 6 4py 0.03419 0.00674 0.000 0.001 -0.007
4 7 4pz 0.01466 0.00790 -0.001 -0.001 -0.008
4 8 4px 0.10793 0.00107 0.001 0.000 0.001
4 9 4Pdxy 0.01248 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01170 0.00264 -0.000 -0.000 0.003
4 Total 7.03039 0.07788 0.000 0.000 -0.078
5 1 4s 1.87252 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04313 0.00499 0.000 -0.000 0.005
5 3 4py 1.39966 0.07770 0.000 0.000 -0.078
5 4 4pz 1.69899 0.02236 -0.005 -0.000 -0.022
5 5 4px 1.81158 0.02952 0.004 -0.000 0.029
5 6 4py 0.14262 0.00505 -0.000 -0.000 0.005
5 7 4pz 0.01414 0.00773 0.001 0.000 -0.008
5 8 4px -0.00413 0.01070 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00266 -0.000 0.000 0.003
5 10 4Pdyz 0.00973 0.00226 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00857 0.00118 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00241 0.000 -0.000 0.002
5 Total 7.03281 0.07890 -0.001 0.000 -0.079
6 1 4s 1.87252 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04313 0.00499 -0.000 0.000 0.005
6 3 4py 1.70886 0.00453 0.000 0.004 0.002
6 4 4pz 1.69899 0.02236 0.002 -0.004 -0.022
6 5 4px 1.50238 0.05093 -0.002 -0.000 -0.051
6 6 4py 0.03233 0.00676 0.000 -0.001 -0.007
6 7 4pz 0.01414 0.00773 -0.001 0.001 -0.008
6 8 4px 0.10616 0.00121 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00887 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00198 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00261 -0.000 0.000 0.003
6 Total 7.03281 0.07890 0.000 -0.000 -0.079
7 1 4s 1.87179 0.01135 0.000 0.000 -0.011
7 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70388 0.00447 0.000 -0.004 0.002
7 4 4pz 1.70022 0.02081 0.003 0.004 -0.020
7 5 4px 1.49954 0.05109 -0.002 0.000 -0.051
7 6 4py 0.03468 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01466 0.00790 -0.001 -0.001 -0.008
7 8 4px 0.10744 0.00117 0.001 0.000 0.001
7 9 4Pdxy 0.01248 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00951 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01170 0.00265 -0.000 -0.000 0.003
7 Total 7.03039 0.07788 0.000 0.000 -0.078
8 1 4s 1.87238 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04320 0.00498 0.000 -0.000 0.005
8 3 4py 1.39775 0.07745 0.000 0.000 -0.077
8 4 4pz 1.69749 0.02262 -0.005 -0.000 -0.022
8 5 4px 1.81202 0.03023 0.004 -0.000 0.030
8 6 4py 0.14373 0.00484 -0.000 -0.000 0.005
8 7 4pz 0.01488 0.00776 0.001 0.000 -0.008
8 8 4px -0.00388 0.01080 -0.001 0.000 -0.011
8 9 4Pdxy 0.01133 0.00270 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01209 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00119 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01271 0.00242 0.000 -0.000 0.002
8 Total 7.03205 0.07845 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 64
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.441586 0.000000 0.000000
-3.220793 5.578577 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.441586 6.441586 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1078.0268
<dSpData1D:S at geom step 64
<sparsity:sparsity for geom step 64
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 65
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 64
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00071 -0.00122 6.00350 } 6.00350
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1455.040 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201344 -3933.200134 -3933.200134 0.000591 -4.704619 0.003865
spin moment: {S} , |S| = { -0.00071 -0.00123 6.00345 } 6.00345
scf: 2 -3933.200015 -3933.200124 -3933.200124 0.000287 -4.706138 0.015034
spin moment: {S} , |S| = { -0.00072 -0.00124 6.00345 } 6.00345
scf: 3 -3933.200213 -3933.200136 -3933.200136 0.000283 -4.704733 0.000818
spin moment: {S} , |S| = { -0.00071 -0.00124 6.00345 } 6.00345
scf: 4 -3933.200134 -3933.200136 -3933.200136 0.000014 -4.704767 0.000113
spin moment: {S} , |S| = { -0.00072 -0.00124 6.00345 } 6.00345
scf: 5 -3933.200136 -3933.200136 -3933.200136 0.000013 -4.704771 0.000105
spin moment: {S} , |S| = { -0.00072 -0.00124 6.00345 } 6.00345
scf: 6 -3933.200136 -3933.200136 -3933.200136 0.000009 -4.704773 0.000040
spin moment: {S} , |S| = { -0.00072 -0.00125 6.00345 } 6.00345
scf: 7 -3933.200136 -3933.200136 -3933.200136 0.000004 -4.704773 0.000018
spin moment: {S} , |S| = { -0.00072 -0.00125 6.00345 } 6.00345
scf: 8 -3933.200136 -3933.200136 -3933.200136 0.000001 -4.704775 0.000005
spin moment: {S} , |S| = { -0.00073 -0.00126 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000008759
max |H_out - H_in| (eV) : 0.0000052130
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2001
spin moment: {S} , |S| = { -0.00073 -0.00126 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.002325 0.001343 -0.000000
2 0.000889 -0.000513 -0.000002
3 0.018358 0.009800 0.020404
4 -0.006423 -0.021144 0.005841
5 0.006494 0.014415 0.023413
6 -0.009236 -0.012831 -0.023413
7 0.015100 0.016135 -0.005842
8 0.000692 -0.020799 -0.020405
----------------------------------------
Tot 0.023549 -0.013596 -0.000003
----------------------------------------
Max 0.023413
Res 0.013460 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.023413 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.24 -0.06 0.17 0.04 0.03 0.16
(Free)E + p*V (eV/cell) -3933.1700
Target enthalpy (eV/cell) -3933.2001
siesta: Stress tensor (static) (eV/Ang**3):
-0.000153 0.000102 0.000016
0.000102 -0.000036 0.000028
0.000016 0.000028 0.000105
siesta: Pressure (static): 0.04474169 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000153 0.000102 0.000016
0.000102 -0.000036 0.000028
0.000016 0.000028 0.000105
siesta: Pressure (total): 0.04474169 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26620 0.03282 -0.000 -0.000 0.033
1 2 4s 0.85203 0.04196 -0.000 -0.000 0.042
1 3 4py 0.21178 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21854 0.02621 -0.000 -0.000 0.026
1 5 4px 0.21140 0.03207 0.000 0.000 0.032
1 6 3dxy 1.11974 0.68540 0.008 -0.000 0.685
1 7 3dyz 1.01988 0.40805 -0.009 0.000 0.408
1 8 3dz2 1.19435 0.93786 -0.000 -0.000 0.938
1 9 3dxz 1.01972 0.40968 0.009 -0.000 0.410
1 10 3dx2-y2 1.11871 0.68339 -0.008 -0.000 0.683
1 11 3dxy -0.15782 0.01839 -0.004 0.000 -0.018
1 12 3dyz -0.18319 0.00541 0.004 -0.000 0.003
1 13 3dz2 -0.11406 0.02368 0.000 0.000 -0.024
1 14 3dxz -0.18215 0.00561 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15785 0.01831 0.004 0.000 -0.018
1 Total 5.90489 3.23685 -0.000 -0.000 3.237
2 1 4s -0.26607 0.03282 -0.000 -0.000 0.033
2 2 4s 0.85187 0.04198 0.000 0.000 0.042
2 3 4py 0.21178 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21854 0.02621 -0.000 -0.000 0.026
2 5 4px 0.21142 0.03205 -0.000 -0.000 0.032
2 6 3dxy 1.11963 0.68542 0.008 -0.000 0.685
2 7 3dyz 1.01983 0.40819 -0.009 -0.000 0.408
2 8 3dz2 1.19428 0.93784 -0.000 -0.000 0.938
2 9 3dxz 1.01975 0.40961 0.009 -0.000 0.410
2 10 3dx2-y2 1.11876 0.68336 -0.008 -0.000 0.683
2 11 3dxy -0.15787 0.01846 -0.004 0.000 -0.018
2 12 3dyz -0.18323 0.00542 0.004 -0.000 0.003
2 13 3dz2 -0.11400 0.02364 0.000 0.000 -0.024
2 14 3dxz -0.18210 0.00561 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15777 0.01822 0.004 0.000 -0.018
2 Total 5.90483 3.23699 -0.001 -0.001 3.237
----------------------------------------------------------------
Total 11.80972 6.47384 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87236 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04322 0.00498 -0.000 0.000 0.005
3 3 4py 1.70899 0.00480 0.000 0.004 0.003
3 4 4pz 1.69777 0.02258 0.002 -0.004 -0.022
3 5 4px 1.50092 0.05061 -0.002 -0.000 -0.051
3 6 4py 0.03262 0.00682 0.000 -0.001 -0.007
3 7 4pz 0.01475 0.00775 -0.001 0.001 -0.008
3 8 4px 0.10710 0.00104 0.000 -0.000 0.001
3 9 4Pdxy 0.01238 0.00248 -0.000 0.000 0.002
3 10 4Pdyz 0.00889 0.00147 0.000 -0.000 0.001
3 11 4Pdz2 0.01208 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00262 -0.000 0.000 0.003
3 Total 7.03215 0.07850 0.000 -0.000 -0.078
4 1 4s 1.87178 0.01135 0.000 0.000 -0.011
4 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70475 0.00446 0.000 -0.004 0.002
4 4 4pz 1.70022 0.02089 0.003 0.004 -0.020
4 5 4px 1.49881 0.05108 -0.002 0.000 -0.051
4 6 4py 0.03424 0.00676 0.000 0.001 -0.007
4 7 4pz 0.01462 0.00789 -0.001 -0.001 -0.008
4 8 4px 0.10783 0.00109 0.001 0.000 0.001
4 9 4Pdxy 0.01247 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00950 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01170 0.00264 -0.000 -0.000 0.003
4 Total 7.03043 0.07795 0.000 0.000 -0.078
5 1 4s 1.87242 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04318 0.00499 0.000 -0.000 0.005
5 3 4py 1.39907 0.07764 0.000 0.000 -0.078
5 4 4pz 1.69874 0.02237 -0.005 -0.000 -0.022
5 5 4px 1.81156 0.02968 0.004 -0.000 0.029
5 6 4py 0.14296 0.00500 -0.000 -0.000 0.005
5 7 4pz 0.01429 0.00774 0.001 0.000 -0.008
5 8 4px -0.00401 0.01072 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00267 -0.000 0.000 0.003
5 10 4Pdyz 0.00974 0.00227 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00857 0.00118 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00241 0.000 -0.000 0.002
5 Total 7.03255 0.07875 -0.001 0.000 -0.079
6 1 4s 1.87242 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04318 0.00499 -0.000 0.000 0.005
6 3 4py 1.70869 0.00460 0.000 0.004 0.003
6 4 4pz 1.69874 0.02237 0.002 -0.004 -0.022
6 5 4px 1.50194 0.05085 -0.002 -0.000 -0.051
6 6 4py 0.03252 0.00679 0.000 -0.001 -0.007
6 7 4pz 0.01429 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10643 0.00117 0.000 -0.000 0.001
6 9 4Pdxy 0.01237 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00887 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00261 -0.000 0.000 0.003
6 Total 7.03255 0.07875 0.000 -0.000 -0.079
7 1 4s 1.87178 0.01135 0.000 0.000 -0.011
7 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70420 0.00448 0.000 -0.004 0.002
7 4 4pz 1.70022 0.02089 0.003 0.004 -0.020
7 5 4px 1.49936 0.05110 -0.002 0.000 -0.051
7 6 4py 0.03454 0.00684 0.000 0.001 -0.007
7 7 4pz 0.01462 0.00789 -0.001 -0.001 -0.008
7 8 4px 0.10754 0.00115 0.001 0.000 0.001
7 9 4Pdxy 0.01247 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00951 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01170 0.00265 -0.000 -0.000 0.003
7 Total 7.03043 0.07795 0.000 0.000 -0.078
8 1 4s 1.87236 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04322 0.00498 0.000 -0.000 0.005
8 3 4py 1.39797 0.07749 0.000 0.000 -0.077
8 4 4pz 1.69777 0.02258 -0.005 -0.000 -0.022
8 5 4px 1.81194 0.03014 0.004 -0.000 0.030
8 6 4py 0.14360 0.00488 -0.000 -0.000 0.005
8 7 4pz 0.01475 0.00775 0.001 0.000 -0.008
8 8 4px -0.00389 0.01078 -0.001 0.000 -0.011
8 9 4Pdxy 0.01131 0.00269 -0.000 0.000 0.003
8 10 4Pdyz 0.00975 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01208 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00859 0.00118 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00242 0.000 -0.000 0.002
8 Total 7.03215 0.07850 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 65
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.442518 0.000000 0.000000
-3.221259 5.579385 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.442518 6.442518 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1078.3388
<dSpData1D:S at geom step 65
<sparsity:sparsity for geom step 65
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 66
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 65
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00072 -0.00125 6.00350 } 6.00350
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1454.619 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201450 -3933.200260 -3933.200260 0.000589 -4.704753 0.003863
spin moment: {S} , |S| = { -0.00073 -0.00126 6.00345 } 6.00345
scf: 2 -3933.200141 -3933.200249 -3933.200249 0.000286 -4.706273 0.015009
spin moment: {S} , |S| = { -0.00073 -0.00127 6.00345 } 6.00345
scf: 3 -3933.200338 -3933.200261 -3933.200261 0.000283 -4.704868 0.000815
spin moment: {S} , |S| = { -0.00073 -0.00127 6.00345 } 6.00345
scf: 4 -3933.200259 -3933.200262 -3933.200262 0.000013 -4.704902 0.000112
spin moment: {S} , |S| = { -0.00073 -0.00127 6.00345 } 6.00345
scf: 5 -3933.200262 -3933.200262 -3933.200262 0.000012 -4.704906 0.000106
spin moment: {S} , |S| = { -0.00073 -0.00127 6.00345 } 6.00345
scf: 6 -3933.200262 -3933.200262 -3933.200262 0.000009 -4.704908 0.000040
spin moment: {S} , |S| = { -0.00074 -0.00127 6.00345 } 6.00345
scf: 7 -3933.200262 -3933.200262 -3933.200262 0.000004 -4.704909 0.000018
spin moment: {S} , |S| = { -0.00074 -0.00128 6.00345 } 6.00345
scf: 8 -3933.200262 -3933.200262 -3933.200262 0.000001 -4.704910 0.000005
spin moment: {S} , |S| = { -0.00074 -0.00128 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000008788
max |H_out - H_in| (eV) : 0.0000051966
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2003
spin moment: {S} , |S| = { -0.00074 -0.00128 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.004407 -0.002544 -0.000000
2 0.005760 -0.003326 -0.000002
3 0.014188 0.008557 0.020578
4 -0.008773 -0.017818 0.005164
5 0.003911 0.013205 0.020149
6 -0.009480 -0.009989 -0.020149
7 0.011044 0.016506 -0.005164
8 -0.000317 -0.016566 -0.020579
----------------------------------------
Tot 0.020740 -0.011974 -0.000004
----------------------------------------
Max 0.020579
Res 0.012075 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.020579 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.23 -0.06 0.15 0.03 0.02 0.15
(Free)E + p*V (eV/cell) -3933.1699
Target enthalpy (eV/cell) -3933.2003
siesta: Stress tensor (static) (eV/Ang**3):
-0.000143 0.000094 0.000011
0.000094 -0.000035 0.000019
0.000011 0.000019 0.000094
siesta: Pressure (static): 0.04505076 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000143 0.000094 0.000011
0.000094 -0.000035 0.000019
0.000011 0.000019 0.000094
siesta: Pressure (total): 0.04505076 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26581 0.03277 -0.000 -0.000 0.033
1 2 4s 0.85175 0.04201 -0.000 -0.000 0.042
1 3 4py 0.21176 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21851 0.02620 -0.000 -0.000 0.026
1 5 4px 0.21142 0.03207 0.000 0.000 0.032
1 6 3dxy 1.11965 0.68527 0.008 -0.000 0.685
1 7 3dyz 1.01986 0.40811 -0.009 0.000 0.408
1 8 3dz2 1.19431 0.93785 -0.000 -0.000 0.938
1 9 3dxz 1.01976 0.40968 0.009 -0.000 0.410
1 10 3dx2-y2 1.11879 0.68334 -0.008 -0.000 0.683
1 11 3dxy -0.15781 0.01839 -0.004 0.000 -0.018
1 12 3dyz -0.18312 0.00543 0.004 -0.000 0.003
1 13 3dz2 -0.11404 0.02368 0.000 0.000 -0.024
1 14 3dxz -0.18216 0.00561 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15788 0.01829 0.004 0.000 -0.018
1 Total 5.90501 3.23678 -0.000 -0.000 3.237
2 1 4s -0.26564 0.03276 -0.000 -0.000 0.033
2 2 4s 0.85152 0.04203 -0.000 -0.000 0.042
2 3 4py 0.21178 0.03212 -0.000 -0.000 0.032
2 4 4pz 0.21852 0.02621 -0.000 -0.000 0.026
2 5 4px 0.21144 0.03207 -0.000 -0.000 0.032
2 6 3dxy 1.11962 0.68533 0.008 -0.000 0.685
2 7 3dyz 1.01979 0.40818 -0.009 -0.000 0.408
2 8 3dz2 1.19420 0.93783 -0.000 -0.000 0.938
2 9 3dxz 1.01979 0.40972 0.009 -0.000 0.410
2 10 3dx2-y2 1.11874 0.68329 -0.008 -0.000 0.683
2 11 3dxy -0.15783 0.01842 -0.004 0.000 -0.018
2 12 3dyz -0.18312 0.00544 0.004 -0.000 0.003
2 13 3dz2 -0.11395 0.02362 0.000 0.000 -0.024
2 14 3dxz -0.18213 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15781 0.01823 0.004 0.000 -0.018
2 Total 5.90492 3.23700 -0.001 -0.001 3.237
----------------------------------------------------------------
Total 11.80993 6.47378 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87233 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04323 0.00498 -0.000 0.000 0.005
3 3 4py 1.70881 0.00476 0.000 0.004 0.003
3 4 4pz 1.69804 0.02253 0.002 -0.004 -0.022
3 5 4px 1.50125 0.05067 -0.002 -0.000 -0.051
3 6 4py 0.03268 0.00682 0.000 -0.001 -0.007
3 7 4pz 0.01462 0.00774 -0.001 0.001 -0.008
3 8 4px 0.10689 0.00108 0.000 -0.000 0.001
3 9 4Pdxy 0.01237 0.00248 -0.000 0.000 0.002
3 10 4Pdyz 0.00888 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01207 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00262 -0.000 0.000 0.003
3 Total 7.03226 0.07854 0.000 -0.000 -0.079
4 1 4s 1.87178 0.01135 0.000 0.000 -0.011
4 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70471 0.00447 0.000 -0.004 0.002
4 4 4pz 1.70022 0.02098 0.003 0.004 -0.020
4 5 4px 1.49900 0.05109 -0.002 0.000 -0.051
4 6 4py 0.03430 0.00679 0.000 0.001 -0.007
4 7 4pz 0.01459 0.00788 -0.001 -0.001 -0.008
4 8 4px 0.10773 0.00110 0.001 0.000 0.001
4 9 4Pdxy 0.01246 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00950 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01170 0.00264 -0.000 -0.000 0.003
4 Total 7.03048 0.07803 0.000 0.000 -0.078
5 1 4s 1.87233 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04323 0.00499 0.000 -0.000 0.005
5 3 4py 1.39848 0.07758 0.000 0.000 -0.078
5 4 4pz 1.69850 0.02238 -0.005 -0.000 -0.022
5 5 4px 1.81153 0.02983 0.004 -0.000 0.030
5 6 4py 0.14329 0.00495 -0.000 -0.000 0.005
5 7 4pz 0.01445 0.00775 0.001 0.000 -0.008
5 8 4px -0.00389 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00268 -0.000 0.000 0.003
5 10 4Pdyz 0.00974 0.00227 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00858 0.00118 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00242 0.000 -0.000 0.002
5 Total 7.03230 0.07861 -0.001 0.000 -0.079
6 1 4s 1.87233 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04323 0.00499 -0.000 0.000 0.005
6 3 4py 1.70852 0.00467 0.000 0.004 0.003
6 4 4pz 1.69850 0.02238 0.002 -0.004 -0.022
6 5 4px 1.50149 0.05078 -0.002 -0.000 -0.051
6 6 4py 0.03271 0.00681 0.000 -0.001 -0.007
6 7 4pz 0.01445 0.00775 -0.001 0.001 -0.008
6 8 4px 0.10670 0.00112 0.000 -0.000 0.001
6 9 4Pdxy 0.01237 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00262 -0.000 0.000 0.003
6 Total 7.03230 0.07861 0.000 -0.000 -0.079
7 1 4s 1.87178 0.01135 0.000 0.000 -0.011
7 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70453 0.00448 0.000 -0.004 0.002
7 4 4pz 1.70022 0.02098 0.003 0.004 -0.020
7 5 4px 1.49919 0.05111 -0.002 0.000 -0.051
7 6 4py 0.03440 0.00682 0.000 0.001 -0.007
7 7 4pz 0.01459 0.00788 -0.001 -0.001 -0.008
7 8 4px 0.10763 0.00113 0.001 0.000 0.001
7 9 4Pdxy 0.01246 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00950 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01169 0.00265 -0.000 -0.000 0.003
7 Total 7.03048 0.07803 0.000 0.000 -0.078
8 1 4s 1.87233 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04323 0.00498 0.000 -0.000 0.005
8 3 4py 1.39820 0.07753 0.000 0.000 -0.078
8 4 4pz 1.69804 0.02253 -0.005 -0.000 -0.022
8 5 4px 1.81187 0.03005 0.004 -0.000 0.030
8 6 4py 0.14348 0.00491 -0.000 -0.000 0.005
8 7 4pz 0.01462 0.00774 0.001 0.000 -0.008
8 8 4px -0.00391 0.01077 -0.001 0.000 -0.011
8 9 4Pdxy 0.01130 0.00269 -0.000 0.000 0.003
8 10 4Pdyz 0.00974 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01207 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00859 0.00118 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00241 0.000 -0.000 0.002
8 Total 7.03226 0.07854 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 66
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.443451 0.000000 0.000000
-3.221725 5.580192 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.443451 6.443451 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1078.6510
<dSpData1D:S at geom step 66
<sparsity:sparsity for geom step 66
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 67
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 66
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00074 -0.00128 6.00350 } 6.00350
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1454.198 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201529 -3933.200358 -3933.200358 0.000587 -4.704944 0.003861
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00345 } 6.00345
scf: 2 -3933.200240 -3933.200348 -3933.200348 0.000286 -4.706464 0.014980
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00345 } 6.00345
scf: 3 -3933.200435 -3933.200360 -3933.200360 0.000282 -4.705059 0.000812
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00345 } 6.00345
scf: 4 -3933.200357 -3933.200360 -3933.200360 0.000014 -4.705093 0.000112
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00345 } 6.00345
scf: 5 -3933.200360 -3933.200360 -3933.200360 0.000012 -4.705097 0.000106
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00345 } 6.00345
scf: 6 -3933.200360 -3933.200360 -3933.200360 0.000009 -4.705099 0.000040
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00345 } 6.00345
scf: 7 -3933.200360 -3933.200360 -3933.200360 0.000004 -4.705100 0.000018
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00345 } 6.00345
scf: 8 -3933.200360 -3933.200360 -3933.200360 0.000001 -4.705101 0.000005
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000008823
max |H_out - H_in| (eV) : 0.0000052163
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2004
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.010107 -0.005835 0.000000
2 0.010310 -0.005953 -0.000002
3 0.010031 0.007315 0.020738
4 -0.011118 -0.014485 0.004473
5 0.001323 0.011992 0.016881
6 -0.009723 -0.007142 -0.016881
7 0.006985 0.016872 -0.004473
8 -0.001319 -0.012345 -0.020739
----------------------------------------
Tot 0.016596 -0.009581 -0.000004
----------------------------------------
Max 0.020739
Res 0.011207 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.020739 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.21 -0.06 0.13 0.02 0.01 0.14
(Free)E + p*V (eV/cell) -3933.1698
Target enthalpy (eV/cell) -3933.2004
siesta: Stress tensor (static) (eV/Ang**3):
-0.000134 0.000086 0.000006
0.000086 -0.000035 0.000010
0.000006 0.000010 0.000084
siesta: Pressure (static): 0.04546306 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000134 0.000086 0.000006
0.000086 -0.000035 0.000010
0.000006 0.000010 0.000084
siesta: Pressure (total): 0.04546306 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26543 0.03271 -0.000 -0.000 0.033
1 2 4s 0.85146 0.04205 -0.000 -0.000 0.042
1 3 4py 0.21175 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21849 0.02619 -0.000 -0.000 0.026
1 5 4px 0.21145 0.03207 0.000 -0.000 0.032
1 6 3dxy 1.11957 0.68515 0.008 -0.000 0.685
1 7 3dyz 1.01984 0.40817 -0.009 0.000 0.408
1 8 3dz2 1.19427 0.93784 -0.000 -0.000 0.938
1 9 3dxz 1.01979 0.40968 0.009 -0.000 0.410
1 10 3dx2-y2 1.11887 0.68330 -0.008 -0.000 0.683
1 11 3dxy -0.15780 0.01839 -0.004 0.000 -0.018
1 12 3dyz -0.18304 0.00546 0.004 -0.000 0.004
1 13 3dz2 -0.11402 0.02367 0.000 0.000 -0.024
1 14 3dxz -0.18216 0.00560 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15791 0.01826 0.004 0.000 -0.018
1 Total 5.90512 3.23672 -0.000 -0.000 3.237
2 1 4s -0.26521 0.03271 -0.000 -0.000 0.033
2 2 4s 0.85116 0.04208 -0.000 -0.000 0.042
2 3 4py 0.21178 0.03211 -0.000 -0.000 0.032
2 4 4pz 0.21850 0.02620 -0.000 -0.000 0.026
2 5 4px 0.21147 0.03208 -0.000 -0.000 0.032
2 6 3dxy 1.11961 0.68524 0.008 -0.000 0.685
2 7 3dyz 1.01974 0.40816 -0.009 -0.000 0.408
2 8 3dz2 1.19412 0.93781 -0.000 -0.000 0.938
2 9 3dxz 1.01983 0.40983 0.009 -0.000 0.410
2 10 3dx2-y2 1.11873 0.68323 -0.008 -0.000 0.683
2 11 3dxy -0.15780 0.01837 -0.004 0.000 -0.018
2 12 3dyz -0.18302 0.00546 0.004 -0.000 0.004
2 13 3dz2 -0.11390 0.02360 0.000 0.000 -0.024
2 14 3dxz -0.18216 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15785 0.01823 0.004 0.000 -0.018
2 Total 5.90501 3.23701 -0.001 -0.001 3.237
----------------------------------------------------------------
Total 11.81013 6.47372 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87230 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04325 0.00499 -0.000 0.000 0.005
3 3 4py 1.70863 0.00472 0.000 0.004 0.003
3 4 4pz 1.69832 0.02249 0.002 -0.004 -0.022
3 5 4px 1.50158 0.05073 -0.002 -0.000 -0.051
3 6 4py 0.03275 0.00681 0.000 -0.001 -0.007
3 7 4pz 0.01449 0.00774 -0.001 0.001 -0.008
3 8 4px 0.10669 0.00112 0.000 -0.000 0.001
3 9 4Pdxy 0.01236 0.00248 -0.000 0.000 0.002
3 10 4Pdyz 0.00887 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00262 -0.000 0.000 0.003
3 Total 7.03237 0.07858 0.000 -0.000 -0.079
4 1 4s 1.87177 0.01135 0.000 0.000 -0.011
4 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70466 0.00448 0.000 -0.004 0.002
4 4 4pz 1.70022 0.02106 0.003 0.004 -0.020
4 5 4px 1.49920 0.05110 -0.002 0.000 -0.051
4 6 4py 0.03435 0.00681 0.000 0.001 -0.007
4 7 4pz 0.01455 0.00788 -0.001 -0.001 -0.008
4 8 4px 0.10763 0.00112 0.001 0.000 0.001
4 9 4Pdxy 0.01245 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00950 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01169 0.00265 -0.000 -0.000 0.003
4 Total 7.03052 0.07811 0.000 0.000 -0.078
5 1 4s 1.87224 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04327 0.00498 0.000 -0.000 0.005
5 3 4py 1.39790 0.07752 0.000 0.000 -0.078
5 4 4pz 1.69825 0.02239 -0.005 -0.000 -0.022
5 5 4px 1.81150 0.02999 0.004 -0.000 0.030
5 6 4py 0.14363 0.00490 -0.000 -0.000 0.005
5 7 4pz 0.01461 0.00776 0.001 0.000 -0.008
5 8 4px -0.00377 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01130 0.00269 -0.000 0.000 0.003
5 10 4Pdyz 0.00975 0.00228 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00859 0.00118 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01270 0.00242 0.000 -0.000 0.002
5 Total 7.03205 0.07846 -0.001 0.000 -0.078
6 1 4s 1.87224 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04327 0.00498 -0.000 0.000 0.005
6 3 4py 1.70835 0.00475 0.000 0.004 0.003
6 4 4pz 1.69825 0.02239 0.002 -0.004 -0.022
6 5 4px 1.50105 0.05071 -0.002 -0.000 -0.051
6 6 4py 0.03290 0.00684 0.000 -0.001 -0.007
6 7 4pz 0.01461 0.00776 -0.001 0.001 -0.008
6 8 4px 0.10697 0.00108 0.000 -0.000 0.001
6 9 4Pdxy 0.01237 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01207 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00263 -0.000 0.000 0.003
6 Total 7.03205 0.07846 0.000 -0.000 -0.078
7 1 4s 1.87177 0.01135 0.000 0.000 -0.011
7 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70485 0.00449 0.000 -0.004 0.002
7 4 4pz 1.70022 0.02106 0.003 0.004 -0.020
7 5 4px 1.49901 0.05112 -0.002 0.000 -0.051
7 6 4py 0.03426 0.00680 0.000 0.001 -0.007
7 7 4pz 0.01455 0.00788 -0.001 -0.001 -0.008
7 8 4px 0.10773 0.00112 0.001 0.000 0.001
7 9 4Pdxy 0.01245 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00950 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01169 0.00264 -0.000 -0.000 0.003
7 Total 7.03052 0.07811 0.000 0.000 -0.078
8 1 4s 1.87230 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04325 0.00499 0.000 -0.000 0.005
8 3 4py 1.39843 0.07757 0.000 0.000 -0.078
8 4 4pz 1.69832 0.02249 -0.005 -0.000 -0.022
8 5 4px 1.81179 0.02996 0.004 -0.000 0.030
8 6 4py 0.14336 0.00494 -0.000 -0.000 0.005
8 7 4pz 0.01449 0.00774 0.001 0.000 -0.008
8 8 4px -0.00392 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00269 -0.000 0.000 0.003
8 10 4Pdyz 0.00974 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00858 0.00118 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01268 0.00241 0.000 -0.000 0.002
8 Total 7.03237 0.07858 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 67
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.444383 0.000000 0.000000
-3.222192 5.580999 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.444383 6.444383 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1078.9631
<dSpData1D:S at geom step 67
<sparsity:sparsity for geom step 67
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 68
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 67
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00349 } 6.00349
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1453.778 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201582 -3933.200430 -3933.200430 0.000585 -4.705137 0.003860
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00345 } 6.00345
scf: 2 -3933.200314 -3933.200420 -3933.200420 0.000286 -4.706660 0.014961
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00345 } 6.00345
scf: 3 -3933.200507 -3933.200432 -3933.200432 0.000282 -4.705254 0.000809
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00345 } 6.00345
scf: 4 -3933.200430 -3933.200432 -3933.200432 0.000014 -4.705288 0.000112
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00345 } 6.00345
scf: 5 -3933.200432 -3933.200432 -3933.200432 0.000012 -4.705291 0.000106
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00345 } 6.00345
scf: 6 -3933.200433 -3933.200432 -3933.200432 0.000009 -4.705293 0.000040
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00345 } 6.00345
scf: 7 -3933.200432 -3933.200432 -3933.200432 0.000004 -4.705294 0.000018
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00345 } 6.00345
scf: 8 -3933.200432 -3933.200432 -3933.200432 0.000001 -4.705295 0.000006
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010851
max |H_out - H_in| (eV) : 0.0000063316
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2004
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.014879 -0.008590 0.000000
2 0.014368 -0.008295 -0.000002
3 0.005886 0.006066 0.020883
4 -0.013456 -0.011142 0.003769
5 -0.001266 0.010783 0.013606
6 -0.009971 -0.004295 -0.013607
7 0.002922 0.017225 -0.003770
8 -0.002310 -0.008131 -0.020884
----------------------------------------
Tot 0.011052 -0.006381 -0.000004
----------------------------------------
Max 0.020884
Res 0.010860 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.020884 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.20 -0.06 0.12 0.00 0.00 0.12
(Free)E + p*V (eV/cell) -3933.1695
Target enthalpy (eV/cell) -3933.2004
siesta: Stress tensor (static) (eV/Ang**3):
-0.000125 0.000078 0.000001
0.000078 -0.000035 0.000001
0.000001 0.000001 0.000074
siesta: Pressure (static): 0.04597387 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000125 0.000078 0.000001
0.000078 -0.000035 0.000001
0.000001 0.000001 0.000074
siesta: Pressure (total): 0.04597387 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26505 0.03266 -0.000 -0.000 0.033
1 2 4s 0.85118 0.04210 -0.000 -0.000 0.042
1 3 4py 0.21173 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21847 0.02618 -0.000 -0.000 0.026
1 5 4px 0.21147 0.03207 0.000 -0.000 0.032
1 6 3dxy 1.11949 0.68503 0.008 -0.000 0.685
1 7 3dyz 1.01981 0.40823 -0.009 0.000 0.408
1 8 3dz2 1.19423 0.93783 -0.000 -0.000 0.938
1 9 3dxz 1.01982 0.40968 0.009 -0.000 0.410
1 10 3dx2-y2 1.11896 0.68326 -0.008 -0.000 0.683
1 11 3dxy -0.15780 0.01839 -0.004 0.000 -0.018
1 12 3dyz -0.18297 0.00548 0.004 -0.000 0.004
1 13 3dz2 -0.11401 0.02367 0.000 0.000 -0.024
1 14 3dxz -0.18216 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15795 0.01824 0.004 0.000 -0.018
1 Total 5.90524 3.23665 -0.000 -0.000 3.237
2 1 4s -0.26478 0.03266 -0.000 -0.000 0.033
2 2 4s 0.85080 0.04214 -0.000 -0.000 0.042
2 3 4py 0.21178 0.03211 -0.000 -0.000 0.032
2 4 4pz 0.21848 0.02619 -0.000 -0.000 0.026
2 5 4px 0.21149 0.03210 -0.000 -0.000 0.032
2 6 3dxy 1.11960 0.68515 0.008 -0.000 0.685
2 7 3dyz 1.01970 0.40814 -0.009 -0.000 0.408
2 8 3dz2 1.19404 0.93779 -0.000 -0.000 0.938
2 9 3dxz 1.01987 0.40994 0.009 -0.000 0.410
2 10 3dx2-y2 1.11872 0.68316 -0.008 -0.000 0.683
2 11 3dxy -0.15776 0.01833 -0.004 0.000 -0.018
2 12 3dyz -0.18292 0.00548 0.004 -0.000 0.004
2 13 3dz2 -0.11385 0.02358 0.000 0.000 -0.024
2 14 3dxz -0.18218 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15789 0.01824 0.004 0.000 -0.018
2 Total 5.90509 3.23701 -0.001 -0.001 3.237
----------------------------------------------------------------
Total 11.81033 6.47366 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87228 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04326 0.00499 -0.000 0.000 0.005
3 3 4py 1.70845 0.00468 0.000 0.004 0.003
3 4 4pz 1.69860 0.02244 0.002 -0.004 -0.022
3 5 4px 1.50192 0.05079 -0.002 -0.000 -0.051
3 6 4py 0.03282 0.00681 0.000 -0.001 -0.007
3 7 4pz 0.01437 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10648 0.00116 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00247 -0.000 0.000 0.002
3 10 4Pdyz 0.00886 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01160 0.00262 -0.000 0.000 0.003
3 Total 7.03247 0.07861 0.000 -0.000 -0.079
4 1 4s 1.87176 0.01135 0.000 0.000 -0.011
4 2 4s 0.04355 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70462 0.00449 0.000 -0.004 0.002
4 4 4pz 1.70022 0.02114 0.003 0.004 -0.021
4 5 4px 1.49939 0.05111 -0.002 0.000 -0.051
4 6 4py 0.03441 0.00684 0.000 0.001 -0.007
4 7 4pz 0.01452 0.00787 -0.001 -0.001 -0.008
4 8 4px 0.10753 0.00114 0.001 0.000 0.001
4 9 4Pdxy 0.01244 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00951 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01169 0.00265 -0.000 -0.000 0.003
4 Total 7.03057 0.07818 0.000 0.000 -0.078
5 1 4s 1.87214 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04332 0.00498 0.000 -0.000 0.005
5 3 4py 1.39731 0.07746 0.000 0.000 -0.077
5 4 4pz 1.69801 0.02240 -0.005 0.000 -0.022
5 5 4px 1.81148 0.03014 0.004 -0.000 0.030
5 6 4py 0.14397 0.00485 -0.000 -0.000 0.005
5 7 4pz 0.01476 0.00777 0.001 0.000 -0.008
5 8 4px -0.00365 0.01079 -0.001 0.000 -0.011
5 9 4Pdxy 0.01131 0.00270 -0.000 0.000 0.003
5 10 4Pdyz 0.00975 0.00228 -0.000 -0.000 0.002
5 11 4Pdz2 0.01208 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00118 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01270 0.00242 0.000 -0.000 0.002
5 Total 7.03179 0.07832 -0.001 0.000 -0.078
6 1 4s 1.87214 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04332 0.00498 -0.000 0.000 0.005
6 3 4py 1.70818 0.00483 0.000 0.004 0.003
6 4 4pz 1.69801 0.02240 0.002 -0.004 -0.022
6 5 4px 1.50061 0.05063 -0.002 -0.000 -0.051
6 6 4py 0.03309 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01476 0.00777 -0.001 0.001 -0.008
6 8 4px 0.10723 0.00104 0.000 -0.000 0.001
6 9 4Pdxy 0.01237 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00147 0.000 -0.000 0.001
6 11 4Pdz2 0.01208 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01164 0.00264 -0.000 0.000 0.003
6 Total 7.03179 0.07832 0.000 -0.000 -0.078
7 1 4s 1.87176 0.01135 0.000 0.000 -0.011
7 2 4s 0.04355 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70517 0.00449 0.000 -0.004 0.002
7 4 4pz 1.70022 0.02114 0.003 0.004 -0.021
7 5 4px 1.49883 0.05113 -0.002 0.000 -0.051
7 6 4py 0.03412 0.00679 0.000 0.001 -0.007
7 7 4pz 0.01452 0.00787 -0.001 -0.001 -0.008
7 8 4px 0.10782 0.00110 0.001 0.000 0.001
7 9 4Pdxy 0.01244 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01168 0.00264 -0.000 -0.000 0.003
7 Total 7.03057 0.07818 0.000 0.000 -0.078
8 1 4s 1.87228 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04326 0.00499 0.000 -0.000 0.005
8 3 4py 1.39865 0.07761 0.000 0.000 -0.078
8 4 4pz 1.69860 0.02244 -0.005 -0.000 -0.022
8 5 4px 1.81171 0.02987 0.004 -0.000 0.030
8 6 4py 0.14323 0.00498 -0.000 -0.000 0.005
8 7 4pz 0.01437 0.00773 0.001 0.000 -0.008
8 8 4px -0.00393 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00269 -0.000 0.000 0.003
8 10 4Pdyz 0.00974 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00857 0.00118 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00241 0.000 -0.000 0.002
8 Total 7.03247 0.07861 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 68
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.445315 0.000000 0.000000
-3.222658 5.581807 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.445315 6.445315 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1079.2754
<dSpData1D:S at geom step 68
<sparsity:sparsity for geom step 68
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 69
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 68
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00349 } 6.00349
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1453.357 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201610 -3933.200478 -3933.200478 0.000584 -4.705346 0.003858
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00345 } 6.00345
scf: 2 -3933.200363 -3933.200468 -3933.200468 0.000285 -4.706869 0.014936
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00345 } 6.00345
scf: 3 -3933.200555 -3933.200480 -3933.200480 0.000281 -4.705463 0.000810
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00345 } 6.00345
scf: 4 -3933.200478 -3933.200480 -3933.200480 0.000014 -4.705497 0.000112
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00345 } 6.00345
scf: 5 -3933.200480 -3933.200480 -3933.200480 0.000012 -4.705501 0.000106
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00345 } 6.00345
scf: 6 -3933.200480 -3933.200480 -3933.200480 0.000009 -4.705503 0.000041
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
scf: 7 -3933.200480 -3933.200480 -3933.200480 0.000004 -4.705503 0.000018
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 8 -3933.200480 -3933.200480 -3933.200480 0.000001 -4.705505 0.000008
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000013223
max |H_out - H_in| (eV) : 0.0000076785
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2005
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.019307 -0.011147 0.000000
2 0.018077 -0.010437 -0.000003
3 0.001753 0.004817 0.021016
4 -0.015785 -0.007798 0.003054
5 -0.003863 0.009573 0.010322
6 -0.010221 -0.001441 -0.010323
7 -0.001140 0.017570 -0.003055
8 -0.003295 -0.003928 -0.021017
----------------------------------------
Tot 0.004834 -0.002791 -0.000005
----------------------------------------
Max 0.021017
Res 0.011056 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.021017 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.18 -0.06 0.10 -0.01 -0.01 0.11
(Free)E + p*V (eV/cell) -3933.1691
Target enthalpy (eV/cell) -3933.2005
siesta: Stress tensor (static) (eV/Ang**3):
-0.000115 0.000070 -0.000004
0.000070 -0.000035 -0.000008
-0.000004 -0.000008 0.000063
siesta: Pressure (static): 0.04654980 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000115 0.000070 -0.000004
0.000070 -0.000035 -0.000008
-0.000004 -0.000008 0.000063
siesta: Pressure (total): 0.04654980 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26467 0.03261 -0.000 -0.000 0.033
1 2 4s 0.85090 0.04214 -0.000 -0.000 0.042
1 3 4py 0.21171 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21845 0.02618 -0.000 -0.000 0.026
1 5 4px 0.21150 0.03207 0.000 -0.000 0.032
1 6 3dxy 1.11940 0.68491 0.008 -0.000 0.685
1 7 3dyz 1.01979 0.40829 -0.009 -0.000 0.408
1 8 3dz2 1.19419 0.93782 -0.000 -0.000 0.938
1 9 3dxz 1.01985 0.40968 0.009 -0.000 0.410
1 10 3dx2-y2 1.11904 0.68321 -0.008 -0.000 0.683
1 11 3dxy -0.15779 0.01840 -0.004 0.000 -0.018
1 12 3dyz -0.18289 0.00550 0.004 -0.000 0.004
1 13 3dz2 -0.11399 0.02366 0.000 0.000 -0.024
1 14 3dxz -0.18216 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15798 0.01821 0.004 0.000 -0.018
1 Total 5.90535 3.23657 -0.000 -0.000 3.237
2 1 4s -0.26435 0.03261 -0.000 -0.000 0.033
2 2 4s 0.85044 0.04219 -0.000 -0.000 0.042
2 3 4py 0.21177 0.03210 -0.000 -0.000 0.032
2 4 4pz 0.21846 0.02619 -0.000 -0.000 0.026
2 5 4px 0.21151 0.03211 -0.000 -0.000 0.032
2 6 3dxy 1.11959 0.68506 0.008 -0.000 0.685
2 7 3dyz 1.01965 0.40812 -0.009 -0.000 0.408
2 8 3dz2 1.19396 0.93777 -0.000 -0.000 0.938
2 9 3dxz 1.01991 0.41004 0.009 -0.000 0.410
2 10 3dx2-y2 1.11870 0.68309 -0.008 -0.000 0.683
2 11 3dxy -0.15773 0.01828 -0.004 0.000 -0.018
2 12 3dyz -0.18281 0.00550 0.004 -0.000 0.004
2 13 3dz2 -0.11380 0.02355 0.000 0.000 -0.024
2 14 3dxz -0.18221 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15793 0.01825 0.004 0.000 -0.018
2 Total 5.90518 3.23702 -0.001 -0.001 3.237
----------------------------------------------------------------
Total 11.81053 6.47359 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87225 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04328 0.00499 -0.000 0.000 0.005
3 3 4py 1.70827 0.00465 0.000 0.004 0.003
3 4 4pz 1.69888 0.02240 0.002 -0.004 -0.022
3 5 4px 1.50225 0.05085 -0.002 -0.000 -0.051
3 6 4py 0.03288 0.00681 0.000 -0.001 -0.007
3 7 4pz 0.01424 0.00772 -0.001 0.001 -0.008
3 8 4px 0.10628 0.00120 0.000 -0.000 0.001
3 9 4Pdxy 0.01233 0.00247 -0.000 0.000 0.002
3 10 4Pdyz 0.00885 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01159 0.00262 -0.000 0.000 0.003
3 Total 7.03258 0.07865 0.000 -0.000 -0.079
4 1 4s 1.87175 0.01135 0.000 0.000 -0.011
4 2 4s 0.04355 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70457 0.00451 0.000 -0.004 0.002
4 4 4pz 1.70021 0.02123 0.003 0.004 -0.021
4 5 4px 1.49958 0.05112 -0.002 0.000 -0.051
4 6 4py 0.03446 0.00686 0.000 0.001 -0.007
4 7 4pz 0.01449 0.00786 -0.001 -0.001 -0.008
4 8 4px 0.10743 0.00116 0.001 0.000 0.001
4 9 4Pdxy 0.01243 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00951 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01168 0.00265 -0.000 -0.000 0.003
4 Total 7.03061 0.07825 0.000 0.000 -0.078
5 1 4s 1.87205 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04337 0.00498 0.000 -0.000 0.005
5 3 4py 1.39672 0.07739 0.000 0.000 -0.077
5 4 4pz 1.69777 0.02241 -0.005 0.000 -0.022
5 5 4px 1.81145 0.03029 0.004 -0.000 0.030
5 6 4py 0.14431 0.00480 -0.000 -0.000 0.005
5 7 4pz 0.01492 0.00778 0.001 0.000 -0.008
5 8 4px -0.00353 0.01081 -0.001 0.000 -0.011
5 9 4Pdxy 0.01131 0.00271 -0.000 0.000 0.003
5 10 4Pdyz 0.00976 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01209 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00118 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01271 0.00243 0.000 -0.000 0.002
5 Total 7.03154 0.07817 -0.001 0.000 -0.078
6 1 4s 1.87205 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04337 0.00498 -0.000 0.000 0.005
6 3 4py 1.70801 0.00491 0.000 0.004 0.003
6 4 4pz 1.69777 0.02241 0.002 -0.004 -0.022
6 5 4px 1.50016 0.05056 -0.002 -0.000 -0.051
6 6 4py 0.03328 0.00690 0.000 -0.001 -0.007
6 7 4pz 0.01492 0.00778 -0.001 0.001 -0.008
6 8 4px 0.10750 0.00101 0.000 -0.000 0.001
6 9 4Pdxy 0.01238 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00147 0.000 -0.000 0.001
6 11 4Pdz2 0.01209 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01165 0.00264 -0.000 0.000 0.003
6 Total 7.03154 0.07817 0.000 -0.000 -0.078
7 1 4s 1.87175 0.01135 0.000 0.000 -0.011
7 2 4s 0.04355 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70549 0.00450 0.000 -0.004 0.002
7 4 4pz 1.70021 0.02123 0.003 0.004 -0.021
7 5 4px 1.49866 0.05114 -0.002 0.000 -0.051
7 6 4py 0.03398 0.00677 0.000 0.001 -0.007
7 7 4pz 0.01449 0.00786 -0.001 -0.001 -0.008
7 8 4px 0.10792 0.00108 0.001 0.000 0.001
7 9 4Pdxy 0.01243 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00892 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01168 0.00264 -0.000 -0.000 0.003
7 Total 7.03061 0.07825 0.000 0.000 -0.078
8 1 4s 1.87225 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04328 0.00499 0.000 -0.000 0.005
8 3 4py 1.39888 0.07765 0.000 0.000 -0.078
8 4 4pz 1.69888 0.02240 -0.005 -0.000 -0.022
8 5 4px 1.81163 0.02977 0.004 -0.000 0.029
8 6 4py 0.14311 0.00501 -0.000 -0.000 0.005
8 7 4pz 0.01424 0.00772 0.001 0.000 -0.008
8 8 4px -0.00395 0.01071 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00268 -0.000 -0.000 0.003
8 10 4Pdyz 0.00974 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01204 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00857 0.00118 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00241 0.000 -0.000 0.002
8 Total 7.03258 0.07865 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 69
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.446248 0.000000 0.000000
-3.223124 5.582614 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.446248 6.446248 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1079.5876
<dSpData1D:S at geom step 69
<sparsity:sparsity for geom step 69
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 70
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 69
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00349 } 6.00349
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1452.937 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201614 -3933.200501 -3933.200501 0.000582 -4.705609 0.003856
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 2 -3933.200386 -3933.200491 -3933.200491 0.000285 -4.707133 0.014912
spin moment: {S} , |S| = { -0.00078 -0.00136 6.00345 } 6.00345
scf: 3 -3933.200577 -3933.200503 -3933.200503 0.000281 -4.705727 0.000815
spin moment: {S} , |S| = { -0.00078 -0.00136 6.00345 } 6.00345
scf: 4 -3933.200500 -3933.200503 -3933.200503 0.000014 -4.705761 0.000112
spin moment: {S} , |S| = { -0.00078 -0.00136 6.00345 } 6.00345
scf: 5 -3933.200503 -3933.200503 -3933.200503 0.000012 -4.705764 0.000106
spin moment: {S} , |S| = { -0.00078 -0.00136 6.00345 } 6.00345
scf: 6 -3933.200503 -3933.200503 -3933.200503 0.000009 -4.705767 0.000041
spin moment: {S} , |S| = { -0.00079 -0.00136 6.00345 } 6.00345
scf: 7 -3933.200503 -3933.200503 -3933.200503 0.000004 -4.705767 0.000018
spin moment: {S} , |S| = { -0.00079 -0.00136 6.00345 } 6.00345
scf: 8 -3933.200503 -3933.200503 -3933.200503 0.000002 -4.705769 0.000009
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000015676
max |H_out - H_in| (eV) : 0.0000090555
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2005
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.023638 -0.013647 0.000000
2 0.021763 -0.012565 -0.000003
3 -0.002370 0.003569 0.021136
4 -0.018105 -0.004450 0.002324
5 -0.006459 0.008360 0.007038
6 -0.010469 0.001414 -0.007039
7 -0.005199 0.017905 -0.002325
8 -0.004276 0.000268 -0.021137
----------------------------------------
Tot -0.001478 0.000854 -0.000006
----------------------------------------
Max 0.023638
Res 0.011788 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.023638 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.17 -0.06 0.08 -0.03 -0.02 0.10
(Free)E + p*V (eV/cell) -3933.1687
Target enthalpy (eV/cell) -3933.2005
siesta: Stress tensor (static) (eV/Ang**3):
-0.000106 0.000062 -0.000010
0.000062 -0.000035 -0.000016
-0.000010 -0.000016 0.000053
siesta: Pressure (static): 0.04719279 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000106 0.000062 -0.000010
0.000062 -0.000035 -0.000016
-0.000010 -0.000016 0.000053
siesta: Pressure (total): 0.04719279 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26429 0.03256 -0.000 -0.000 0.033
1 2 4s 0.85062 0.04219 -0.000 -0.000 0.042
1 3 4py 0.21170 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21842 0.02617 -0.000 -0.000 0.026
1 5 4px 0.21152 0.03207 0.000 -0.000 0.032
1 6 3dxy 1.11932 0.68479 0.008 -0.000 0.685
1 7 3dyz 1.01976 0.40835 -0.009 -0.000 0.408
1 8 3dz2 1.19416 0.93781 -0.000 -0.000 0.938
1 9 3dxz 1.01987 0.40968 0.009 -0.000 0.410
1 10 3dx2-y2 1.11912 0.68317 -0.008 -0.000 0.683
1 11 3dxy -0.15778 0.01840 -0.004 0.000 -0.018
1 12 3dyz -0.18282 0.00553 0.004 -0.000 0.004
1 13 3dz2 -0.11397 0.02366 0.000 0.000 -0.024
1 14 3dxz -0.18216 0.00558 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15801 0.01819 0.004 0.000 -0.018
1 Total 5.90547 3.23650 -0.000 -0.000 3.237
2 1 4s -0.26392 0.03256 -0.000 -0.000 0.033
2 2 4s 0.85009 0.04224 -0.000 -0.000 0.042
2 3 4py 0.21177 0.03209 -0.000 -0.000 0.032
2 4 4pz 0.21844 0.02618 -0.000 -0.000 0.026
2 5 4px 0.21153 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11958 0.68497 0.008 -0.000 0.685
2 7 3dyz 1.01960 0.40810 -0.009 -0.000 0.408
2 8 3dz2 1.19389 0.93775 -0.000 -0.000 0.938
2 9 3dxz 1.01994 0.41015 0.009 -0.000 0.410
2 10 3dx2-y2 1.11869 0.68301 -0.008 -0.000 0.683
2 11 3dxy -0.15770 0.01823 -0.004 0.000 -0.018
2 12 3dyz -0.18271 0.00552 0.004 -0.000 0.004
2 13 3dz2 -0.11376 0.02353 0.000 0.000 -0.024
2 14 3dxz -0.18223 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15797 0.01825 0.004 0.000 -0.018
2 Total 5.90526 3.23702 -0.001 -0.001 3.237
----------------------------------------------------------------
Total 11.81073 6.47352 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87222 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04329 0.00499 -0.000 0.000 0.005
3 3 4py 1.70809 0.00461 0.000 0.004 0.003
3 4 4pz 1.69915 0.02235 0.002 -0.004 -0.022
3 5 4px 1.50258 0.05091 -0.002 -0.000 -0.051
3 6 4py 0.03295 0.00680 0.000 -0.001 -0.007
3 7 4pz 0.01411 0.00772 -0.001 0.001 -0.008
3 8 4px 0.10607 0.00125 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00247 -0.000 0.000 0.002
3 10 4Pdyz 0.00884 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00246 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01158 0.00262 -0.000 0.000 0.003
3 Total 7.03269 0.07869 0.000 -0.000 -0.079
4 1 4s 1.87174 0.01135 0.000 0.000 -0.011
4 2 4s 0.04355 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70452 0.00452 0.000 -0.004 0.002
4 4 4pz 1.70021 0.02131 0.003 0.004 -0.021
4 5 4px 1.49978 0.05112 -0.002 0.000 -0.051
4 6 4py 0.03452 0.00689 0.000 0.001 -0.007
4 7 4pz 0.01446 0.00785 -0.001 -0.001 -0.008
4 8 4px 0.10733 0.00118 0.001 0.000 0.001
4 9 4Pdxy 0.01242 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00952 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01168 0.00265 -0.000 -0.000 0.003
4 Total 7.03066 0.07833 0.000 0.000 -0.078
5 1 4s 1.87196 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04341 0.00498 0.000 -0.000 0.005
5 3 4py 1.39613 0.07733 0.000 0.000 -0.077
5 4 4pz 1.69752 0.02242 -0.005 0.000 -0.022
5 5 4px 1.81143 0.03045 0.004 -0.000 0.030
5 6 4py 0.14465 0.00474 -0.000 -0.000 0.005
5 7 4pz 0.01507 0.00779 0.001 -0.000 -0.008
5 8 4px -0.00341 0.01083 -0.001 0.000 -0.011
5 9 4Pdxy 0.01132 0.00272 -0.000 0.000 0.003
5 10 4Pdyz 0.00976 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01211 0.00250 -0.000 -0.000 0.002
5 12 4Pdxz 0.00862 0.00118 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01271 0.00243 0.000 -0.000 0.002
5 Total 7.03129 0.07803 -0.001 0.000 -0.078
6 1 4s 1.87196 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04341 0.00498 -0.000 0.000 0.005
6 3 4py 1.70784 0.00500 0.000 0.004 0.003
6 4 4pz 1.69752 0.02242 0.002 -0.004 -0.022
6 5 4px 1.49972 0.05048 -0.002 -0.000 -0.050
6 6 4py 0.03347 0.00692 0.000 -0.001 -0.007
6 7 4pz 0.01507 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10777 0.00097 0.000 -0.000 0.001
6 9 4Pdxy 0.01238 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00147 0.000 -0.000 0.001
6 11 4Pdz2 0.01211 0.00250 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01166 0.00265 -0.000 0.000 0.003
6 Total 7.03129 0.07803 0.000 -0.000 -0.078
7 1 4s 1.87174 0.01135 0.000 0.000 -0.011
7 2 4s 0.04355 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70581 0.00451 0.000 -0.004 0.002
7 4 4pz 1.70021 0.02131 0.003 0.004 -0.021
7 5 4px 1.49849 0.05115 -0.002 0.000 -0.051
7 6 4py 0.03384 0.00676 0.000 0.001 -0.007
7 7 4pz 0.01446 0.00785 -0.001 -0.001 -0.008
7 8 4px 0.10801 0.00106 0.001 0.000 0.001
7 9 4Pdxy 0.01243 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00892 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01167 0.00264 -0.000 -0.000 0.003
7 Total 7.03066 0.07833 0.000 0.000 -0.078
8 1 4s 1.87222 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04329 0.00499 0.000 -0.000 0.005
8 3 4py 1.39911 0.07769 0.000 0.000 -0.078
8 4 4pz 1.69915 0.02235 -0.005 -0.000 -0.022
8 5 4px 1.81156 0.02968 0.004 -0.000 0.029
8 6 4py 0.14298 0.00505 -0.000 -0.000 0.005
8 7 4pz 0.01411 0.00772 0.001 0.000 -0.008
8 8 4px -0.00396 0.01070 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00268 -0.000 -0.000 0.003
8 10 4Pdyz 0.00973 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00856 0.00118 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00241 0.000 -0.000 0.002
8 Total 7.03269 0.07869 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 70
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.447180 0.000000 0.000000
-3.223590 5.583422 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.447180 6.447180 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1079.8999
<dSpData1D:S at geom step 70
<sparsity:sparsity for geom step 70
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 71
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 70
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00079 -0.00136 6.00349 } 6.00349
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1452.517 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201592 -3933.200498 -3933.200498 0.000580 -4.705927 0.003854
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00345 } 6.00345
scf: 2 -3933.200384 -3933.200488 -3933.200488 0.000284 -4.707451 0.014888
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00345 } 6.00345
scf: 3 -3933.200573 -3933.200500 -3933.200500 0.000280 -4.706045 0.000820
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00345 } 6.00345
scf: 4 -3933.200498 -3933.200500 -3933.200500 0.000014 -4.706079 0.000111
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00345 } 6.00345
scf: 5 -3933.200500 -3933.200500 -3933.200500 0.000012 -4.706083 0.000106
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00345 } 6.00345
scf: 6 -3933.200500 -3933.200500 -3933.200500 0.000010 -4.706085 0.000041
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00345 } 6.00345
scf: 7 -3933.200500 -3933.200500 -3933.200500 0.000004 -4.706085 0.000018
spin moment: {S} , |S| = { -0.00079 -0.00138 6.00345 } 6.00345
scf: 8 -3933.200500 -3933.200500 -3933.200500 0.000002 -4.706087 0.000010
spin moment: {S} , |S| = { -0.00080 -0.00138 6.00345 } 6.00345
scf: 9 -3933.200500 -3933.200500 -3933.200500 0.000002 -4.706087 0.000010
spin moment: {S} , |S| = { -0.00080 -0.00138 6.00345 } 6.00345
scf: 10 -3933.200500 -3933.200500 -3933.200500 0.000001 -4.706086 0.000010
spin moment: {S} , |S| = { -0.00080 -0.00138 6.00345 } 6.00345
scf: 11 -3933.200500 -3933.200500 -3933.200500 0.000002 -4.706086 0.000010
spin moment: {S} , |S| = { -0.00080 -0.00138 6.00345 } 6.00345
scf: 12 -3933.200500 -3933.200500 -3933.200500 0.000002 -4.706086 0.000010
spin moment: {S} , |S| = { -0.00080 -0.00139 6.00345 } 6.00345
scf: 13 -3933.200500 -3933.200500 -3933.200500 0.000008 -4.706086 0.000010
spin moment: {S} , |S| = { -0.00081 -0.00139 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000082859
max |H_out - H_in| (eV) : 0.0000096977
SCF cycle converged after 13 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2005
spin moment: {S} , |S| = { -0.00081 -0.00139 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.028069 -0.016206 0.000000
2 0.025228 -0.014566 -0.000003
3 -0.006479 0.002318 0.021243
4 -0.020422 -0.001098 0.001584
5 -0.009059 0.007152 0.003752
6 -0.010723 0.004269 -0.003753
7 -0.009260 0.018235 -0.001585
8 -0.005247 0.004451 -0.021244
----------------------------------------
Tot -0.007892 0.004557 -0.000006
----------------------------------------
Max 0.028069
Res 0.012962 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.028069 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.16 -0.06 0.07 -0.04 -0.02 0.09
(Free)E + p*V (eV/cell) -3933.1682
Target enthalpy (eV/cell) -3933.2005
siesta: Stress tensor (static) (eV/Ang**3):
-0.000097 0.000054 -0.000015
0.000054 -0.000035 -0.000025
-0.000015 -0.000025 0.000042
siesta: Pressure (static): 0.04796232 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000097 0.000054 -0.000015
0.000054 -0.000035 -0.000025
-0.000015 -0.000025 0.000042
siesta: Pressure (total): 0.04796232 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26392 0.03250 -0.000 -0.000 0.033
1 2 4s 0.85034 0.04224 -0.000 -0.000 0.042
1 3 4py 0.21168 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21840 0.02616 -0.000 -0.000 0.026
1 5 4px 0.21154 0.03207 0.000 -0.000 0.032
1 6 3dxy 1.11923 0.68466 0.008 -0.000 0.685
1 7 3dyz 1.01973 0.40840 -0.009 -0.000 0.408
1 8 3dz2 1.19412 0.93780 -0.000 -0.000 0.938
1 9 3dxz 1.01989 0.40967 0.009 -0.000 0.410
1 10 3dx2-y2 1.11921 0.68313 -0.008 -0.000 0.683
1 11 3dxy -0.15777 0.01840 -0.004 0.000 -0.018
1 12 3dyz -0.18274 0.00555 0.004 -0.000 0.004
1 13 3dz2 -0.11396 0.02366 0.000 0.000 -0.024
1 14 3dxz -0.18215 0.00557 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15804 0.01816 0.004 0.000 -0.018
1 Total 5.90558 3.23642 -0.000 -0.001 3.236
2 1 4s -0.26349 0.03250 -0.000 -0.000 0.033
2 2 4s 0.84973 0.04230 -0.000 -0.000 0.042
2 3 4py 0.21177 0.03209 -0.000 -0.000 0.032
2 4 4pz 0.21842 0.02617 -0.000 -0.000 0.026
2 5 4px 0.21156 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11957 0.68488 0.008 -0.000 0.685
2 7 3dyz 1.01955 0.40808 -0.009 -0.000 0.408
2 8 3dz2 1.19381 0.93773 -0.000 -0.000 0.938
2 9 3dxz 1.01998 0.41026 0.009 -0.000 0.410
2 10 3dx2-y2 1.11867 0.68294 -0.008 -0.000 0.683
2 11 3dxy -0.15766 0.01819 -0.004 0.000 -0.018
2 12 3dyz -0.18260 0.00554 0.004 -0.000 0.004
2 13 3dz2 -0.11371 0.02351 0.000 0.000 -0.024
2 14 3dxz -0.18225 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15801 0.01826 0.004 0.000 -0.018
2 Total 5.90534 3.23702 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81093 6.47344 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87220 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04331 0.00499 -0.000 0.000 0.005
3 3 4py 1.70790 0.00457 0.000 0.004 0.002
3 4 4pz 1.69943 0.02231 0.002 -0.004 -0.022
3 5 4px 1.50291 0.05097 -0.002 -0.000 -0.051
3 6 4py 0.03301 0.00680 0.000 -0.001 -0.007
3 7 4pz 0.01399 0.00771 -0.001 0.001 -0.008
3 8 4px 0.10587 0.00129 0.000 -0.000 0.001
3 9 4Pdxy 0.01231 0.00246 -0.000 0.000 0.002
3 10 4Pdyz 0.00883 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00246 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01157 0.00262 -0.000 0.000 0.003
3 Total 7.03280 0.07873 0.000 -0.000 -0.079
4 1 4s 1.87174 0.01135 0.000 0.000 -0.011
4 2 4s 0.04356 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70448 0.00453 0.000 -0.004 0.002
4 4 4pz 1.70020 0.02139 0.003 0.004 -0.021
4 5 4px 1.49997 0.05113 -0.002 0.000 -0.051
4 6 4py 0.03457 0.00691 0.000 0.001 -0.007
4 7 4pz 0.01443 0.00784 -0.001 -0.001 -0.008
4 8 4px 0.10724 0.00120 0.001 0.000 0.001
4 9 4Pdxy 0.01241 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00888 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00952 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01168 0.00266 -0.000 -0.000 0.003
4 Total 7.03071 0.07840 0.000 0.000 -0.078
5 1 4s 1.87186 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04346 0.00498 0.000 -0.000 0.005
5 3 4py 1.39554 0.07727 0.000 0.000 -0.077
5 4 4pz 1.69728 0.02243 -0.005 0.000 -0.022
5 5 4px 1.81140 0.03060 0.004 -0.000 0.030
5 6 4py 0.14499 0.00469 -0.000 0.000 0.005
5 7 4pz 0.01523 0.00781 0.001 -0.000 -0.008
5 8 4px -0.00329 0.01085 -0.001 0.000 -0.011
5 9 4Pdxy 0.01133 0.00273 -0.000 0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01212 0.00250 -0.000 -0.000 0.003
5 12 4Pdxz 0.00863 0.00118 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01272 0.00243 0.000 -0.000 0.002
5 Total 7.03104 0.07788 -0.001 0.000 -0.078
6 1 4s 1.87186 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04346 0.00498 -0.000 0.000 0.005
6 3 4py 1.70767 0.00509 0.000 0.004 0.003
6 4 4pz 1.69728 0.02243 0.002 -0.004 -0.022
6 5 4px 1.49927 0.05041 -0.002 -0.000 -0.050
6 6 4py 0.03366 0.00695 0.000 -0.001 -0.007
6 7 4pz 0.01523 0.00781 -0.001 0.001 -0.008
6 8 4px 0.10804 0.00093 0.000 -0.000 0.001
6 9 4Pdxy 0.01238 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00891 0.00147 0.000 -0.000 0.001
6 11 4Pdz2 0.01212 0.00250 0.000 -0.000 0.003
6 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01167 0.00266 -0.000 0.000 0.003
6 Total 7.03104 0.07788 0.000 -0.000 -0.078
7 1 4s 1.87174 0.01135 0.000 0.000 -0.011
7 2 4s 0.04356 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70613 0.00451 0.000 -0.004 0.002
7 4 4pz 1.70020 0.02139 0.003 0.004 -0.021
7 5 4px 1.49832 0.05116 -0.002 0.000 -0.051
7 6 4py 0.03370 0.00674 0.000 0.001 -0.007
7 7 4pz 0.01443 0.00784 -0.001 -0.001 -0.008
7 8 4px 0.10810 0.00105 0.001 0.000 0.001
7 9 4Pdxy 0.01242 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00893 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01167 0.00263 -0.000 -0.000 0.003
7 Total 7.03071 0.07840 0.000 0.000 -0.078
8 1 4s 1.87220 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04331 0.00499 0.000 -0.000 0.005
8 3 4py 1.39934 0.07773 0.000 0.000 -0.078
8 4 4pz 1.69943 0.02231 -0.005 -0.000 -0.022
8 5 4px 1.81148 0.02959 0.004 -0.000 0.029
8 6 4py 0.14286 0.00508 -0.000 -0.000 0.005
8 7 4pz 0.01399 0.00771 0.001 0.000 -0.008
8 8 4px -0.00398 0.01068 -0.001 0.000 -0.011
8 9 4Pdxy 0.01123 0.00268 -0.000 -0.000 0.003
8 10 4Pdyz 0.00973 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00855 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00241 0.000 -0.000 0.002
8 Total 7.03280 0.07873 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 71
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.446715 0.000000 0.000000
-3.223358 5.583019 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.446715 6.446715 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1079.7443
<dSpData1D:S at geom step 71
<sparsity:sparsity for geom step 71
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 72
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 71
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00081 -0.00140 6.00343 } 6.00343
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1452.726 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.199958 -3933.200504 -3933.200504 0.000289 -4.706255 0.001922
spin moment: {S} , |S| = { -0.00081 -0.00140 6.00345 } 6.00345
scf: 2 -3933.200535 -3933.200502 -3933.200502 0.000141 -4.705495 0.007390
spin moment: {S} , |S| = { -0.00081 -0.00140 6.00345 } 6.00345
scf: 3 -3933.200469 -3933.200505 -3933.200505 0.000139 -4.706196 0.000407
spin moment: {S} , |S| = { -0.00081 -0.00140 6.00345 } 6.00345
scf: 4 -3933.200506 -3933.200505 -3933.200505 0.000007 -4.706179 0.000055
spin moment: {S} , |S| = { -0.00081 -0.00140 6.00345 } 6.00345
scf: 5 -3933.200505 -3933.200505 -3933.200505 0.000006 -4.706177 0.000053
spin moment: {S} , |S| = { -0.00081 -0.00140 6.00345 } 6.00345
scf: 6 -3933.200505 -3933.200505 -3933.200505 0.000005 -4.706176 0.000020
spin moment: {S} , |S| = { -0.00081 -0.00140 6.00345 } 6.00345
scf: 7 -3933.200505 -3933.200505 -3933.200505 0.000002 -4.706176 0.000009
spin moment: {S} , |S| = { -0.00081 -0.00141 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000018403
max |H_out - H_in| (eV) : 0.0000091165
SCF cycle converged after 7 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2005
spin moment: {S} , |S| = { -0.00081 -0.00141 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.025798 -0.014894 0.000000
2 0.023529 -0.013584 -0.000003
3 -0.004430 0.002939 0.021188
4 -0.019267 -0.002772 0.001955
5 -0.007761 0.007755 0.005396
6 -0.010596 0.002844 -0.005397
7 -0.007233 0.018072 -0.001956
8 -0.004761 0.002367 -0.021189
----------------------------------------
Tot -0.004720 0.002725 -0.000006
----------------------------------------
Max 0.025798
Res 0.012323 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.025798 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.16 -0.06 0.08 -0.03 -0.02 0.09
(Free)E + p*V (eV/cell) -3933.1685
Target enthalpy (eV/cell) -3933.2005
siesta: Stress tensor (static) (eV/Ang**3):
-0.000101 0.000058 -0.000012
0.000058 -0.000035 -0.000021
-0.000012 -0.000021 0.000047
siesta: Pressure (static): 0.04756386 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000101 0.000058 -0.000012
0.000058 -0.000035 -0.000021
-0.000012 -0.000021 0.000047
siesta: Pressure (total): 0.04756386 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26410 0.03253 -0.000 -0.000 0.033
1 2 4s 0.85048 0.04221 -0.000 -0.000 0.042
1 3 4py 0.21169 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21841 0.02616 -0.000 -0.000 0.026
1 5 4px 0.21153 0.03207 0.000 -0.000 0.032
1 6 3dxy 1.11928 0.68472 0.008 -0.000 0.685
1 7 3dyz 1.01975 0.40838 -0.009 -0.000 0.408
1 8 3dz2 1.19414 0.93781 -0.000 -0.000 0.938
1 9 3dxz 1.01988 0.40968 0.009 -0.000 0.410
1 10 3dx2-y2 1.11917 0.68315 -0.008 -0.000 0.683
1 11 3dxy -0.15777 0.01840 -0.004 0.000 -0.018
1 12 3dyz -0.18278 0.00554 0.004 -0.000 0.004
1 13 3dz2 -0.11396 0.02366 0.000 0.000 -0.024
1 14 3dxz -0.18215 0.00558 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15802 0.01818 0.004 0.000 -0.018
1 Total 5.90553 3.23646 -0.000 -0.001 3.236
2 1 4s -0.26370 0.03253 -0.000 -0.000 0.033
2 2 4s 0.84991 0.04227 -0.000 -0.000 0.042
2 3 4py 0.21177 0.03209 -0.000 -0.000 0.032
2 4 4pz 0.21843 0.02618 -0.000 -0.000 0.026
2 5 4px 0.21155 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11957 0.68493 0.008 -0.000 0.685
2 7 3dyz 1.01958 0.40809 -0.009 -0.000 0.408
2 8 3dz2 1.19385 0.93774 -0.000 -0.000 0.938
2 9 3dxz 1.01996 0.41021 0.009 -0.000 0.410
2 10 3dx2-y2 1.11868 0.68298 -0.008 -0.000 0.683
2 11 3dxy -0.15768 0.01821 -0.004 0.000 -0.018
2 12 3dyz -0.18265 0.00553 0.004 -0.000 0.004
2 13 3dz2 -0.11373 0.02352 0.000 0.000 -0.024
2 14 3dxz -0.18224 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15799 0.01826 0.004 0.000 -0.018
2 Total 5.90530 3.23702 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81083 6.47348 -0.001 -0.002 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87221 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04330 0.00499 -0.000 0.000 0.005
3 3 4py 1.70799 0.00459 0.000 0.004 0.002
3 4 4pz 1.69929 0.02233 0.002 -0.004 -0.022
3 5 4px 1.50275 0.05094 -0.002 -0.000 -0.051
3 6 4py 0.03298 0.00680 0.000 -0.001 -0.007
3 7 4pz 0.01405 0.00772 -0.001 0.001 -0.008
3 8 4px 0.10597 0.00127 0.000 -0.000 0.001
3 9 4Pdxy 0.01231 0.00246 -0.000 0.000 0.002
3 10 4Pdyz 0.00884 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00246 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01157 0.00262 -0.000 0.000 0.003
3 Total 7.03274 0.07871 0.000 -0.000 -0.079
4 1 4s 1.87174 0.01135 0.000 0.000 -0.011
4 2 4s 0.04356 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70450 0.00452 0.000 -0.004 0.002
4 4 4pz 1.70021 0.02135 0.003 0.004 -0.021
4 5 4px 1.49988 0.05113 -0.002 0.000 -0.051
4 6 4py 0.03455 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01444 0.00785 -0.001 -0.001 -0.008
4 8 4px 0.10728 0.00119 0.001 0.000 0.001
4 9 4Pdxy 0.01241 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00952 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01168 0.00265 -0.000 -0.000 0.003
4 Total 7.03068 0.07836 0.000 0.000 -0.078
5 1 4s 1.87191 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04344 0.00498 0.000 -0.000 0.005
5 3 4py 1.39583 0.07730 0.000 0.000 -0.077
5 4 4pz 1.69740 0.02243 -0.005 0.000 -0.022
5 5 4px 1.81142 0.03052 0.004 -0.000 0.030
5 6 4py 0.14482 0.00472 -0.000 0.000 0.005
5 7 4pz 0.01515 0.00780 0.001 -0.000 -0.008
5 8 4px -0.00335 0.01084 -0.001 0.000 -0.011
5 9 4Pdxy 0.01133 0.00273 -0.000 0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01211 0.00250 -0.000 -0.000 0.003
5 12 4Pdxz 0.00862 0.00118 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01272 0.00243 0.000 -0.000 0.002
5 Total 7.03116 0.07795 -0.001 0.000 -0.078
6 1 4s 1.87191 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04344 0.00498 -0.000 0.000 0.005
6 3 4py 1.70776 0.00504 0.000 0.004 0.003
6 4 4pz 1.69740 0.02243 0.002 -0.004 -0.022
6 5 4px 1.49949 0.05045 -0.002 -0.000 -0.050
6 6 4py 0.03357 0.00694 0.000 -0.001 -0.007
6 7 4pz 0.01515 0.00780 -0.001 0.001 -0.008
6 8 4px 0.10791 0.00095 0.000 -0.000 0.001
6 9 4Pdxy 0.01238 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00891 0.00147 0.000 -0.000 0.001
6 11 4Pdz2 0.01211 0.00250 0.000 -0.000 0.003
6 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01166 0.00266 -0.000 0.000 0.003
6 Total 7.03116 0.07795 0.000 -0.000 -0.078
7 1 4s 1.87174 0.01135 0.000 0.000 -0.011
7 2 4s 0.04356 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70597 0.00451 0.000 -0.004 0.002
7 4 4pz 1.70021 0.02135 0.003 0.004 -0.021
7 5 4px 1.49840 0.05116 -0.002 0.000 -0.051
7 6 4py 0.03377 0.00675 0.000 0.001 -0.007
7 7 4pz 0.01444 0.00785 -0.001 -0.001 -0.008
7 8 4px 0.10806 0.00106 0.001 0.000 0.001
7 9 4Pdxy 0.01242 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00893 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01167 0.00263 -0.000 -0.000 0.003
7 Total 7.03068 0.07836 0.000 0.000 -0.078
8 1 4s 1.87221 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04330 0.00499 0.000 -0.000 0.005
8 3 4py 1.39923 0.07771 0.000 0.000 -0.078
8 4 4pz 1.69929 0.02233 -0.005 -0.000 -0.022
8 5 4px 1.81152 0.02964 0.004 -0.000 0.029
8 6 4py 0.14292 0.00506 -0.000 -0.000 0.005
8 7 4pz 0.01405 0.00772 0.001 0.000 -0.008
8 8 4px -0.00397 0.01069 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00268 -0.000 -0.000 0.003
8 10 4Pdyz 0.00973 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00856 0.00118 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00241 0.000 -0.000 0.002
8 Total 7.03274 0.07871 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0020
====================================
Begin CG opt. move = 72
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.448009 0.000000 0.000000
-3.224005 5.584140 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.448009 6.448009 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1080.1778
<dSpData1D:S at geom step 72
<sparsity:sparsity for geom step 72
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 73
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 72
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00081 -0.00140 6.00353 } 6.00353
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1452.143 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202116 -3933.200637 -3933.200637 0.000879 -4.706598 0.004835
spin moment: {S} , |S| = { -0.00081 -0.00141 6.00345 } 6.00345
scf: 2 -3933.200440 -3933.200614 -3933.200614 0.000512 -4.708514 0.026443
spin moment: {S} , |S| = { -0.00082 -0.00141 6.00345 } 6.00345
scf: 3 -3933.200751 -3933.200639 -3933.200639 0.000511 -4.706818 0.001222
spin moment: {S} , |S| = { -0.00082 -0.00141 6.00345 } 6.00345
scf: 4 -3933.200638 -3933.200640 -3933.200640 0.000028 -4.706894 0.000260
spin moment: {S} , |S| = { -0.00082 -0.00141 6.00345 } 6.00345
scf: 5 -3933.200639 -3933.200640 -3933.200640 0.000010 -4.706906 0.000204
spin moment: {S} , |S| = { -0.00082 -0.00141 6.00345 } 6.00345
scf: 6 -3933.200640 -3933.200640 -3933.200640 0.000018 -4.706927 0.000079
spin moment: {S} , |S| = { -0.00082 -0.00142 6.00345 } 6.00345
scf: 7 -3933.200640 -3933.200640 -3933.200640 0.000006 -4.706933 0.000025
spin moment: {S} , |S| = { -0.00082 -0.00142 6.00345 } 6.00345
scf: 8 -3933.200640 -3933.200640 -3933.200640 0.000001 -4.706935 0.000009
spin moment: {S} , |S| = { -0.00082 -0.00142 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000014173
max |H_out - H_in| (eV) : 0.0000094919
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2006
spin moment: {S} , |S| = { -0.00082 -0.00142 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.023340 -0.013475 0.000000
2 0.020627 -0.011909 -0.000004
3 -0.004373 0.000182 0.016682
4 -0.014768 -0.003959 0.001067
5 -0.006531 0.003861 0.004450
6 -0.006609 0.003725 -0.004451
7 -0.003956 0.014770 -0.001068
8 -0.002344 0.003695 -0.016683
----------------------------------------
Tot 0.005386 -0.003110 -0.000007
----------------------------------------
Max 0.023340
Res 0.010233 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.023340 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.14 -0.05 0.05 -0.05 -0.03 0.08
(Free)E + p*V (eV/cell) -3933.1691
Target enthalpy (eV/cell) -3933.2006
siesta: Stress tensor (static) (eV/Ang**3):
-0.000088 0.000051 -0.000017
0.000051 -0.000030 -0.000030
-0.000017 -0.000030 0.000030
siesta: Pressure (static): 0.04680074 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000088 0.000051 -0.000017
0.000051 -0.000030 -0.000030
-0.000017 -0.000030 0.000030
siesta: Pressure (total): 0.04680074 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26343 0.03244 -0.000 -0.000 0.032
1 2 4s 0.84989 0.04231 -0.000 -0.000 0.042
1 3 4py 0.21170 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21837 0.02616 -0.000 -0.000 0.026
1 5 4px 0.21158 0.03209 0.000 -0.000 0.032
1 6 3dxy 1.11927 0.68454 0.008 -0.000 0.684
1 7 3dyz 1.01969 0.40845 -0.009 -0.000 0.408
1 8 3dz2 1.19396 0.93775 -0.000 -0.000 0.938
1 9 3dxz 1.01993 0.40986 0.009 -0.000 0.410
1 10 3dx2-y2 1.11916 0.68303 -0.008 -0.000 0.683
1 11 3dxy -0.15776 0.01834 -0.004 0.000 -0.018
1 12 3dyz -0.18263 0.00556 0.004 -0.000 0.004
1 13 3dz2 -0.11384 0.02358 0.000 0.000 -0.024
1 14 3dxz -0.18217 0.00558 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15809 0.01818 0.004 0.000 -0.018
1 Total 5.90563 3.23656 -0.000 -0.001 3.237
2 1 4s -0.26317 0.03244 -0.000 -0.000 0.032
2 2 4s 0.84954 0.04235 -0.000 -0.000 0.042
2 3 4py 0.21176 0.03210 -0.000 -0.000 0.032
2 4 4pz 0.21838 0.02617 -0.000 -0.000 0.026
2 5 4px 0.21159 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11951 0.68472 0.008 -0.000 0.685
2 7 3dyz 1.01956 0.40822 -0.009 -0.000 0.408
2 8 3dz2 1.19378 0.93771 -0.000 -0.000 0.938
2 9 3dxz 1.02000 0.41024 0.009 -0.000 0.410
2 10 3dx2-y2 1.11880 0.68288 -0.008 -0.000 0.683
2 11 3dxy -0.15772 0.01822 -0.004 0.000 -0.018
2 12 3dyz -0.18255 0.00555 0.004 -0.000 0.004
2 13 3dz2 -0.11369 0.02350 0.000 0.000 -0.023
2 14 3dxz -0.18222 0.00559 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15807 0.01824 0.004 0.000 -0.018
2 Total 5.90549 3.23691 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81112 6.47347 -0.001 -0.002 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87210 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04336 0.00499 -0.000 0.000 0.005
3 3 4py 1.70774 0.00466 0.000 0.004 0.003
3 4 4pz 1.69908 0.02232 0.002 -0.004 -0.022
3 5 4px 1.50220 0.05087 -0.002 -0.000 -0.051
3 6 4py 0.03321 0.00683 0.000 -0.001 -0.007
3 7 4pz 0.01421 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10630 0.00122 0.000 -0.000 0.001
3 9 4Pdxy 0.01231 0.00247 -0.000 0.000 0.002
3 10 4Pdyz 0.00884 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00199 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01158 0.00263 -0.000 0.000 0.003
3 Total 7.03244 0.07856 0.000 -0.000 -0.079
4 1 4s 1.87174 0.01135 0.000 0.000 -0.011
4 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70488 0.00452 0.000 -0.004 0.002
4 4 4pz 1.70027 0.02144 0.003 0.004 -0.021
4 5 4px 1.49971 0.05115 -0.002 0.000 -0.051
4 6 4py 0.03438 0.00688 0.000 0.001 -0.007
4 7 4pz 0.01437 0.00783 -0.001 -0.001 -0.008
4 8 4px 0.10737 0.00118 0.001 0.000 0.001
4 9 4Pdxy 0.01240 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00951 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01167 0.00265 -0.000 -0.000 0.003
4 Total 7.03077 0.07846 0.000 0.000 -0.078
5 1 4s 1.87187 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04346 0.00498 0.000 -0.000 0.005
5 3 4py 1.39599 0.07734 0.000 0.000 -0.077
5 4 4pz 1.69774 0.02236 -0.005 0.000 -0.022
5 5 4px 1.81126 0.03040 0.004 -0.000 0.030
5 6 4py 0.14474 0.00475 -0.000 0.000 0.005
5 7 4pz 0.01501 0.00780 0.001 -0.000 -0.008
5 8 4px -0.00334 0.01082 -0.001 0.000 -0.011
5 9 4Pdxy 0.01131 0.00273 -0.000 0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01210 0.00250 -0.000 -0.000 0.002
5 12 4Pdxz 0.00862 0.00118 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01270 0.00243 0.000 -0.000 0.002
5 Total 7.03123 0.07799 -0.001 0.000 -0.078
6 1 4s 1.87187 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04346 0.00498 -0.000 0.000 0.005
6 3 4py 1.70749 0.00499 0.000 0.004 0.003
6 4 4pz 1.69774 0.02236 0.002 -0.004 -0.022
6 5 4px 1.49976 0.05051 -0.002 -0.000 -0.050
6 6 4py 0.03367 0.00693 0.000 -0.001 -0.007
6 7 4pz 0.01501 0.00780 -0.001 0.001 -0.008
6 8 4px 0.10774 0.00099 0.000 -0.000 0.001
6 9 4Pdxy 0.01237 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00147 0.000 -0.000 0.001
6 11 4Pdz2 0.01210 0.00250 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01165 0.00266 -0.000 0.000 0.003
6 Total 7.03123 0.07799 0.000 -0.000 -0.078
7 1 4s 1.87174 0.01135 0.000 0.000 -0.011
7 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70594 0.00451 0.000 -0.004 0.002
7 4 4pz 1.70027 0.02144 0.003 0.004 -0.021
7 5 4px 1.49865 0.05118 -0.002 0.000 -0.051
7 6 4py 0.03382 0.00677 0.000 0.001 -0.007
7 7 4pz 0.01437 0.00783 -0.001 -0.001 -0.008
7 8 4px 0.10793 0.00108 0.001 0.000 0.001
7 9 4Pdxy 0.01240 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00892 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01166 0.00264 -0.000 -0.000 0.003
7 Total 7.03077 0.07846 0.000 0.000 -0.078
8 1 4s 1.87210 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04336 0.00499 0.000 -0.000 0.005
8 3 4py 1.39852 0.07765 0.000 0.000 -0.078
8 4 4pz 1.69908 0.02232 -0.005 -0.000 -0.022
8 5 4px 1.81142 0.02978 0.004 -0.000 0.029
8 6 4py 0.14333 0.00501 -0.000 -0.000 0.005
8 7 4pz 0.01421 0.00773 0.001 0.000 -0.008
8 8 4px -0.00382 0.01071 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00974 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01204 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00857 0.00118 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00241 0.000 -0.000 0.002
8 Total 7.03244 0.07856 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 73
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.449303 0.000000 0.000000
-3.224652 5.585261 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.449303 6.449303 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1080.6113
<dSpData1D:S at geom step 73
<sparsity:sparsity for geom step 73
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 74
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 73
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00082 -0.00142 6.00353 } 6.00353
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1451.560 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202196 -3933.200743 -3933.200743 0.000877 -4.706913 0.004820
spin moment: {S} , |S| = { -0.00082 -0.00142 6.00345 } 6.00345
scf: 2 -3933.200548 -3933.200721 -3933.200721 0.000509 -4.709334 0.026359
spin moment: {S} , |S| = { -0.00082 -0.00142 6.00345 } 6.00345
scf: 3 -3933.200856 -3933.200746 -3933.200746 0.000509 -4.707640 0.001227
spin moment: {S} , |S| = { -0.00082 -0.00142 6.00345 } 6.00345
scf: 4 -3933.200744 -3933.200746 -3933.200746 0.000028 -4.707716 0.000262
spin moment: {S} , |S| = { -0.00082 -0.00142 6.00345 } 6.00345
scf: 5 -3933.200746 -3933.200746 -3933.200746 0.000010 -4.707727 0.000205
spin moment: {S} , |S| = { -0.00082 -0.00142 6.00345 } 6.00345
scf: 6 -3933.200746 -3933.200746 -3933.200746 0.000018 -4.707748 0.000080
spin moment: {S} , |S| = { -0.00082 -0.00143 6.00345 } 6.00345
scf: 7 -3933.200746 -3933.200746 -3933.200746 0.000006 -4.707755 0.000026
spin moment: {S} , |S| = { -0.00082 -0.00143 6.00345 } 6.00345
scf: 8 -3933.200746 -3933.200746 -3933.200746 0.000001 -4.707757 0.000010
spin moment: {S} , |S| = { -0.00082 -0.00143 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000014290
max |H_out - H_in| (eV) : 0.0000095564
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2007
spin moment: {S} , |S| = { -0.00082 -0.00143 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.018308 -0.010570 0.000000
2 0.017814 -0.010285 -0.000005
3 -0.004312 -0.002586 0.012167
4 -0.010275 -0.005140 0.000165
5 -0.005311 -0.000026 0.003499
6 -0.002633 0.004613 -0.003500
7 -0.000687 0.011469 -0.000166
8 0.000083 0.005026 -0.012169
----------------------------------------
Tot 0.012986 -0.007498 -0.000009
----------------------------------------
Max 0.018308
Res 0.008067 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.018308 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.12 -0.04 0.02 -0.06 -0.04 0.07
(Free)E + p*V (eV/cell) -3933.1699
Target enthalpy (eV/cell) -3933.2007
siesta: Stress tensor (static) (eV/Ang**3):
-0.000075 0.000044 -0.000023
0.000044 -0.000024 -0.000039
-0.000023 -0.000039 0.000013
siesta: Pressure (static): 0.04578477 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000075 0.000044 -0.000023
0.000044 -0.000024 -0.000039
-0.000023 -0.000039 0.000013
siesta: Pressure (total): 0.04578477 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26275 0.03235 -0.000 -0.000 0.032
1 2 4s 0.84931 0.04241 -0.000 -0.000 0.042
1 3 4py 0.21171 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21832 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21164 0.03211 0.000 -0.000 0.032
1 6 3dxy 1.11926 0.68436 0.008 -0.000 0.684
1 7 3dyz 1.01963 0.40853 -0.009 -0.000 0.408
1 8 3dz2 1.19378 0.93769 -0.000 -0.000 0.938
1 9 3dxz 1.01996 0.41004 0.009 -0.000 0.410
1 10 3dx2-y2 1.11916 0.68291 -0.008 -0.000 0.683
1 11 3dxy -0.15775 0.01828 -0.004 0.000 -0.018
1 12 3dyz -0.18249 0.00559 0.004 -0.000 0.004
1 13 3dz2 -0.11371 0.02351 0.000 0.000 -0.024
1 14 3dxz -0.18218 0.00558 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15817 0.01818 0.004 0.000 -0.018
1 Total 5.90573 3.23665 -0.000 -0.001 3.237
2 1 4s -0.26265 0.03235 -0.000 -0.000 0.032
2 2 4s 0.84917 0.04243 -0.000 -0.000 0.042
2 3 4py 0.21175 0.03211 -0.000 -0.000 0.032
2 4 4pz 0.21833 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21163 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11945 0.68450 0.008 -0.000 0.684
2 7 3dyz 1.01954 0.40835 -0.009 -0.000 0.408
2 8 3dz2 1.19371 0.93767 -0.000 -0.000 0.938
2 9 3dxz 1.02003 0.41028 0.009 -0.000 0.410
2 10 3dx2-y2 1.11892 0.68278 -0.008 -0.000 0.683
2 11 3dxy -0.15775 0.01822 -0.004 0.000 -0.018
2 12 3dyz -0.18245 0.00558 0.004 -0.000 0.004
2 13 3dz2 -0.11365 0.02347 0.000 0.000 -0.023
2 14 3dxz -0.18221 0.00559 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15814 0.01822 0.004 0.000 -0.018
2 Total 5.90568 3.23680 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81141 6.47345 -0.001 -0.002 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87199 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04341 0.00499 -0.000 0.000 0.005
3 3 4py 1.70749 0.00473 0.000 0.004 0.003
3 4 4pz 1.69887 0.02231 0.002 -0.004 -0.022
3 5 4px 1.50165 0.05080 -0.002 -0.000 -0.051
3 6 4py 0.03344 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01436 0.00774 -0.001 0.001 -0.008
3 8 4px 0.10663 0.00118 0.000 -0.000 0.001
3 9 4Pdxy 0.01231 0.00248 -0.000 0.000 0.002
3 10 4Pdyz 0.00885 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00200 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
3 Total 7.03213 0.07841 0.000 -0.000 -0.078
4 1 4s 1.87173 0.01136 0.000 0.000 -0.011
4 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70525 0.00451 0.000 -0.004 0.002
4 4 4pz 1.70033 0.02154 0.003 0.004 -0.021
4 5 4px 1.49955 0.05117 -0.002 0.000 -0.051
4 6 4py 0.03421 0.00685 0.000 0.001 -0.007
4 7 4pz 0.01430 0.00782 -0.001 -0.001 -0.008
4 8 4px 0.10746 0.00116 0.001 0.000 0.001
4 9 4Pdxy 0.01238 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00950 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01166 0.00265 -0.000 -0.000 0.003
4 Total 7.03086 0.07856 0.000 0.000 -0.079
5 1 4s 1.87183 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04348 0.00499 0.000 -0.000 0.005
5 3 4py 1.39615 0.07738 0.000 0.000 -0.077
5 4 4pz 1.69808 0.02229 -0.005 0.000 -0.022
5 5 4px 1.81111 0.03029 0.004 -0.000 0.030
5 6 4py 0.14466 0.00478 -0.000 -0.000 0.005
5 7 4pz 0.01487 0.00779 0.001 0.000 -0.008
5 8 4px -0.00333 0.01080 -0.001 0.000 -0.011
5 9 4Pdxy 0.01130 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01209 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00118 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03131 0.07803 -0.001 0.000 -0.078
6 1 4s 1.87183 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00499 -0.000 0.000 0.005
6 3 4py 1.70723 0.00493 0.000 0.004 0.003
6 4 4pz 1.69808 0.02229 0.003 -0.004 -0.022
6 5 4px 1.50003 0.05058 -0.002 -0.000 -0.051
6 6 4py 0.03376 0.00693 0.000 -0.001 -0.007
6 7 4pz 0.01487 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10757 0.00103 0.000 -0.000 0.001
6 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00147 0.000 -0.000 0.001
6 11 4Pdz2 0.01209 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01164 0.00266 -0.000 0.000 0.003
6 Total 7.03131 0.07803 0.000 -0.000 -0.078
7 1 4s 1.87173 0.01136 0.000 0.000 -0.011
7 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70591 0.00452 0.000 -0.004 0.002
7 4 4pz 1.70033 0.02154 0.003 0.004 -0.021
7 5 4px 1.49889 0.05121 -0.002 0.000 -0.051
7 6 4py 0.03387 0.00679 0.000 0.001 -0.007
7 7 4pz 0.01430 0.00782 -0.001 -0.001 -0.008
7 8 4px 0.10780 0.00111 0.001 0.000 0.001
7 9 4Pdxy 0.01239 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00264 -0.000 -0.000 0.003
7 Total 7.03086 0.07856 0.000 0.000 -0.079
8 1 4s 1.87199 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04341 0.00499 0.000 -0.000 0.005
8 3 4py 1.39782 0.07759 0.000 0.000 -0.078
8 4 4pz 1.69887 0.02231 -0.005 -0.000 -0.022
8 5 4px 1.81132 0.02992 0.004 -0.000 0.030
8 6 4py 0.14373 0.00495 -0.000 -0.000 0.005
8 7 4pz 0.01436 0.00774 0.001 0.000 -0.008
8 8 4px -0.00366 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00270 -0.000 -0.000 0.003
8 10 4Pdyz 0.00974 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00858 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00242 0.000 -0.000 0.002
8 Total 7.03213 0.07841 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 74
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.450597 0.000000 0.000000
-3.225299 5.586381 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.450597 6.450597 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.0450
<dSpData1D:S at geom step 74
<sparsity:sparsity for geom step 74
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 75
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 74
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00082 -0.00143 6.00353 } 6.00353
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.978 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202241 -3933.200815 -3933.200815 0.000874 -4.707797 0.004813
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 2 -3933.200621 -3933.200793 -3933.200793 0.000508 -4.710219 0.026334
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 3 -3933.200927 -3933.200817 -3933.200817 0.000509 -4.708018 0.001230
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 4 -3933.200816 -3933.200818 -3933.200818 0.000028 -4.708094 0.000264
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 5 -3933.200817 -3933.200818 -3933.200818 0.000010 -4.708105 0.000205
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 6 -3933.200818 -3933.200818 -3933.200818 0.000018 -4.708126 0.000080
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 7 -3933.200818 -3933.200818 -3933.200818 0.000006 -4.708133 0.000026
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 8 -3933.200818 -3933.200818 -3933.200818 0.000001 -4.708135 0.000010
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000014254
max |H_out - H_in| (eV) : 0.0000095570
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2008
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.008295 -0.004789 0.000000
2 0.014782 -0.008535 -0.000005
3 -0.004246 -0.005360 0.007649
4 -0.005782 -0.006309 -0.000753
5 -0.004101 -0.003899 0.002533
6 0.001327 0.005501 -0.002534
7 0.002572 0.008163 0.000751
8 0.002518 0.006356 -0.007651
----------------------------------------
Tot 0.015365 -0.008871 -0.000011
----------------------------------------
Max 0.014782
Res 0.005839 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.014782 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.10 -0.03 -0.01 -0.08 -0.04 0.06
(Free)E + p*V (eV/cell) -3933.1706
Target enthalpy (eV/cell) -3933.2008
siesta: Stress tensor (static) (eV/Ang**3):
-0.000061 0.000037 -0.000028
0.000037 -0.000018 -0.000048
-0.000028 -0.000048 -0.000004
siesta: Pressure (static): 0.04478824 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000061 0.000037 -0.000028
0.000037 -0.000018 -0.000048
-0.000028 -0.000048 -0.000004
siesta: Pressure (total): 0.04478824 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26207 0.03226 -0.000 -0.000 0.032
1 2 4s 0.84872 0.04251 -0.000 -0.000 0.043
1 3 4py 0.21173 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21827 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21169 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11925 0.68418 0.008 -0.000 0.684
1 7 3dyz 1.01957 0.40861 -0.009 -0.000 0.409
1 8 3dz2 1.19360 0.93763 -0.000 -0.000 0.938
1 9 3dxz 1.02000 0.41022 0.009 -0.000 0.410
1 10 3dx2-y2 1.11916 0.68279 -0.008 -0.000 0.683
1 11 3dxy -0.15775 0.01822 -0.004 0.000 -0.018
1 12 3dyz -0.18234 0.00561 0.004 -0.000 0.004
1 13 3dz2 -0.11358 0.02343 0.000 0.000 -0.023
1 14 3dxz -0.18218 0.00558 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15823 0.01819 0.004 0.000 -0.018
1 Total 5.90583 3.23675 -0.000 -0.001 3.237
2 1 4s -0.26212 0.03226 -0.000 -0.000 0.032
2 2 4s 0.84880 0.04250 -0.000 -0.000 0.043
2 3 4py 0.21174 0.03211 -0.000 -0.000 0.032
2 4 4pz 0.21827 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21167 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11939 0.68429 0.008 -0.000 0.684
2 7 3dyz 1.01952 0.40848 -0.009 -0.000 0.408
2 8 3dz2 1.19364 0.93764 -0.000 -0.000 0.938
2 9 3dxz 1.02006 0.41031 0.009 -0.000 0.410
2 10 3dx2-y2 1.11904 0.68269 -0.008 -0.000 0.683
2 11 3dxy -0.15779 0.01822 -0.004 0.000 -0.018
2 12 3dyz -0.18235 0.00561 0.004 -0.000 0.004
2 13 3dz2 -0.11361 0.02345 0.000 0.000 -0.023
2 14 3dxz -0.18219 0.00559 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15821 0.01820 0.004 0.000 -0.018
2 Total 5.90587 3.23668 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81170 6.47343 -0.001 -0.002 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87188 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04346 0.00499 -0.000 0.000 0.005
3 3 4py 1.70724 0.00480 0.000 0.004 0.003
3 4 4pz 1.69866 0.02230 0.003 -0.004 -0.022
3 5 4px 1.50110 0.05073 -0.002 -0.000 -0.051
3 6 4py 0.03367 0.00689 0.000 -0.001 -0.007
3 7 4pz 0.01452 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10696 0.00113 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00886 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00200 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00265 -0.000 0.000 0.003
3 Total 7.03182 0.07827 0.000 -0.000 -0.078
4 1 4s 1.87173 0.01136 0.000 0.000 -0.011
4 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70563 0.00451 0.000 -0.004 0.002
4 4 4pz 1.70040 0.02163 0.003 0.004 -0.021
4 5 4px 1.49938 0.05119 -0.002 0.000 -0.051
4 6 4py 0.03404 0.00683 0.000 0.001 -0.007
4 7 4pz 0.01423 0.00780 -0.001 -0.001 -0.008
4 8 4px 0.10755 0.00115 0.001 0.000 0.001
4 9 4Pdxy 0.01237 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01202 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01165 0.00264 -0.000 -0.000 0.003
4 Total 7.03095 0.07866 0.000 0.000 -0.079
5 1 4s 1.87179 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04350 0.00499 0.000 -0.000 0.005
5 3 4py 1.39631 0.07742 0.000 0.000 -0.077
5 4 4pz 1.69842 0.02221 -0.005 0.000 -0.022
5 5 4px 1.81096 0.03017 0.004 -0.000 0.030
5 6 4py 0.14458 0.00481 -0.000 -0.000 0.005
5 7 4pz 0.01473 0.00779 0.001 0.000 -0.008
5 8 4px -0.00332 0.01079 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01208 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00118 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00243 0.000 -0.000 0.002
5 Total 7.03138 0.07807 -0.001 0.000 -0.078
6 1 4s 1.87179 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04350 0.00499 -0.000 0.000 0.005
6 3 4py 1.70697 0.00487 0.000 0.004 0.003
6 4 4pz 1.69842 0.02221 0.003 -0.004 -0.022
6 5 4px 1.50030 0.05064 -0.002 -0.000 -0.051
6 6 4py 0.03386 0.00692 0.000 -0.001 -0.007
6 7 4pz 0.01473 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10741 0.00107 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01208 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00266 -0.000 0.000 0.003
6 Total 7.03138 0.07807 0.000 -0.000 -0.078
7 1 4s 1.87173 0.01136 0.000 0.000 -0.011
7 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70587 0.00453 0.000 -0.004 0.002
7 4 4pz 1.70040 0.02163 0.003 0.004 -0.021
7 5 4px 1.49913 0.05123 -0.002 0.000 -0.051
7 6 4py 0.03391 0.00682 0.000 0.001 -0.007
7 7 4pz 0.01423 0.00780 -0.001 -0.001 -0.008
7 8 4px 0.10768 0.00114 0.001 0.000 0.001
7 9 4Pdxy 0.01237 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01202 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00264 -0.000 -0.000 0.003
7 Total 7.03095 0.07866 0.000 0.000 -0.079
8 1 4s 1.87188 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04346 0.00499 0.000 -0.000 0.005
8 3 4py 1.39712 0.07753 0.000 0.000 -0.078
8 4 4pz 1.69866 0.02230 -0.005 0.000 -0.022
8 5 4px 1.81122 0.03006 0.004 -0.000 0.030
8 6 4py 0.14414 0.00489 -0.000 -0.000 0.005
8 7 4pz 0.01452 0.00776 0.001 0.000 -0.008
8 8 4px -0.00351 0.01076 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00271 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00229 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00859 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00242 0.000 -0.000 0.002
8 Total 7.03182 0.07827 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 75
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.451891 0.000000 0.000000
-3.225946 5.587502 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451891 6.451891 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.4788
<dSpData1D:S at geom step 75
<sparsity:sparsity for geom step 75
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 76
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 75
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00352 } 6.00352
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.396 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202247 -3933.200847 -3933.200847 0.000871 -4.708738 0.004805
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 2 -3933.200654 -3933.200825 -3933.200825 0.000507 -4.711159 0.026308
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 3 -3933.200958 -3933.200849 -3933.200849 0.000508 -4.708959 0.001234
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 4 -3933.200848 -3933.200850 -3933.200850 0.000028 -4.709035 0.000266
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 5 -3933.200849 -3933.200850 -3933.200850 0.000010 -4.709046 0.000205
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 6 -3933.200850 -3933.200850 -3933.200850 0.000018 -4.709067 0.000080
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 7 -3933.200850 -3933.200850 -3933.200850 0.000006 -4.709074 0.000026
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 8 -3933.200850 -3933.200850 -3933.200850 0.000001 -4.709076 0.000010
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000014191
max |H_out - H_in| (eV) : 0.0000095422
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2008
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.004340 0.002505 0.000000
2 0.011126 -0.006424 -0.000006
3 -0.004176 -0.008141 0.003123
4 -0.001295 -0.007464 -0.001688
5 -0.002898 -0.007764 0.001558
6 0.005276 0.006392 -0.001560
7 0.005816 0.004855 0.001686
8 0.004961 0.007686 -0.003125
----------------------------------------
Tot 0.014470 -0.008354 -0.000012
----------------------------------------
Max 0.011126
Res 0.005163 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.011126 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.08 -0.02 -0.03 -0.09 -0.05 0.05
(Free)E + p*V (eV/cell) -3933.1713
Target enthalpy (eV/cell) -3933.2008
siesta: Stress tensor (static) (eV/Ang**3):
-0.000048 0.000030 -0.000033
0.000030 -0.000013 -0.000057
-0.000033 -0.000057 -0.000022
siesta: Pressure (static): 0.04383253 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000048 0.000030 -0.000033
0.000030 -0.000013 -0.000057
-0.000033 -0.000057 -0.000022
siesta: Pressure (total): 0.04383253 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26139 0.03217 -0.000 -0.000 0.032
1 2 4s 0.84814 0.04261 -0.000 -0.000 0.043
1 3 4py 0.21174 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21823 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21174 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11924 0.68401 0.008 -0.000 0.684
1 7 3dyz 1.01950 0.40868 -0.009 -0.000 0.409
1 8 3dz2 1.19343 0.93758 -0.000 -0.000 0.938
1 9 3dxz 1.02004 0.41040 0.009 -0.000 0.410
1 10 3dx2-y2 1.11915 0.68266 -0.008 -0.000 0.683
1 11 3dxy -0.15774 0.01816 -0.004 0.000 -0.018
1 12 3dyz -0.18219 0.00564 0.004 -0.000 0.004
1 13 3dz2 -0.11345 0.02336 0.000 0.000 -0.023
1 14 3dxz -0.18219 0.00558 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15830 0.01819 0.004 0.000 -0.018
1 Total 5.90593 3.23684 -0.000 -0.001 3.237
2 1 4s -0.26160 0.03217 -0.000 -0.000 0.032
2 2 4s 0.84843 0.04258 -0.000 -0.000 0.043
2 3 4py 0.21172 0.03212 -0.000 -0.000 0.032
2 4 4pz 0.21822 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21171 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11933 0.68408 0.008 -0.000 0.684
2 7 3dyz 1.01950 0.40861 -0.009 -0.000 0.409
2 8 3dz2 1.19358 0.93760 -0.000 -0.000 0.938
2 9 3dxz 1.02009 0.41034 0.009 -0.000 0.410
2 10 3dx2-y2 1.11917 0.68259 -0.008 -0.000 0.683
2 11 3dxy -0.15782 0.01823 -0.004 0.000 -0.018
2 12 3dyz -0.18225 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11357 0.02343 0.000 0.000 -0.023
2 14 3dxz -0.18216 0.00559 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15829 0.01818 0.004 0.000 -0.018
2 Total 5.90605 3.23656 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81198 6.47340 -0.001 -0.002 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87177 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04352 0.00499 -0.000 0.000 0.005
3 3 4py 1.70699 0.00488 0.000 0.004 0.003
3 4 4pz 1.69845 0.02229 0.003 -0.004 -0.022
3 5 4px 1.50055 0.05066 -0.002 -0.000 -0.051
3 6 4py 0.03390 0.00692 0.000 -0.001 -0.007
3 7 4pz 0.01468 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10729 0.00109 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00887 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01207 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00266 -0.000 0.000 0.003
3 Total 7.03151 0.07812 0.000 -0.000 -0.078
4 1 4s 1.87172 0.01136 0.000 0.000 -0.011
4 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70600 0.00450 0.000 -0.004 0.002
4 4 4pz 1.70046 0.02172 0.003 0.004 -0.021
4 5 4px 1.49922 0.05121 -0.002 0.000 -0.051
4 6 4py 0.03387 0.00681 0.000 0.001 -0.007
4 7 4pz 0.01416 0.00779 -0.001 -0.001 -0.008
4 8 4px 0.10764 0.00113 0.001 0.000 0.001
4 9 4Pdxy 0.01236 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01201 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00264 -0.000 -0.000 0.003
4 Total 7.03104 0.07875 0.000 0.000 -0.079
5 1 4s 1.87175 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04352 0.00499 0.000 -0.000 0.005
5 3 4py 1.39647 0.07747 0.000 0.000 -0.077
5 4 4pz 1.69876 0.02214 -0.005 0.000 -0.022
5 5 4px 1.81080 0.03005 0.004 -0.000 0.030
5 6 4py 0.14450 0.00484 -0.000 -0.000 0.005
5 7 4pz 0.01459 0.00778 0.001 0.000 -0.008
5 8 4px -0.00331 0.01077 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
5 Total 7.03145 0.07811 -0.001 0.000 -0.078
6 1 4s 1.87175 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04352 0.00499 -0.000 0.000 0.005
6 3 4py 1.70671 0.00482 0.000 0.004 0.003
6 4 4pz 1.69876 0.02214 0.003 -0.004 -0.022
6 5 4px 1.50056 0.05071 -0.002 -0.000 -0.051
6 6 4py 0.03396 0.00692 0.000 -0.001 -0.007
6 7 4pz 0.01459 0.00778 -0.001 0.001 -0.008
6 8 4px 0.10724 0.00111 0.000 -0.000 0.001
6 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00887 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00949 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00266 -0.000 0.000 0.003
6 Total 7.03145 0.07811 0.000 -0.000 -0.078
7 1 4s 1.87172 0.01136 0.000 0.000 -0.011
7 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70584 0.00453 0.000 -0.004 0.002
7 4 4pz 1.70046 0.02172 0.003 0.004 -0.021
7 5 4px 1.49938 0.05126 -0.002 0.000 -0.051
7 6 4py 0.03396 0.00684 0.000 0.001 -0.007
7 7 4pz 0.01416 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10755 0.00116 0.001 0.000 0.001
7 9 4Pdxy 0.01236 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01201 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01164 0.00264 -0.000 -0.000 0.003
7 Total 7.03104 0.07875 0.000 0.000 -0.079
8 1 4s 1.87177 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04352 0.00499 0.000 -0.000 0.005
8 3 4py 1.39642 0.07746 0.000 0.000 -0.077
8 4 4pz 1.69845 0.02229 -0.005 0.000 -0.022
8 5 4px 1.81113 0.03020 0.004 -0.000 0.030
8 6 4py 0.14455 0.00483 -0.000 0.000 0.005
8 7 4pz 0.01468 0.00777 0.001 0.000 -0.008
8 8 4px -0.00336 0.01078 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01207 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
8 Total 7.03151 0.07812 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 76
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453185 0.000000 0.000000
-3.226593 5.588622 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453185 6.453185 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.9126
<dSpData1D:S at geom step 76
<sparsity:sparsity for geom step 76
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 77
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 76
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00352 } 6.00352
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.814 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202211 -3933.200837 -3933.200837 0.000868 -4.709734 0.004798
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 2 -3933.200646 -3933.200815 -3933.200815 0.000507 -4.711649 0.026283
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 3 -3933.200947 -3933.200840 -3933.200840 0.000508 -4.709956 0.001237
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 4 -3933.200838 -3933.200840 -3933.200840 0.000028 -4.710032 0.000267
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 5 -3933.200840 -3933.200840 -3933.200840 0.000010 -4.710043 0.000205
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 6 -3933.200840 -3933.200840 -3933.200840 0.000019 -4.710064 0.000080
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 7 -3933.200840 -3933.200840 -3933.200840 0.000006 -4.710071 0.000026
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 8 -3933.200840 -3933.200840 -3933.200840 0.000001 -4.710072 0.000010
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000014203
max |H_out - H_in| (eV) : 0.0000095707
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2008
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.019051 0.010999 0.000000
2 0.006939 -0.004006 -0.000006
3 -0.004094 -0.010927 -0.001413
4 0.003190 -0.008610 -0.002643
5 -0.001703 -0.011615 0.000575
6 0.009208 0.007282 -0.000578
7 0.009051 0.001543 0.002641
8 0.007415 0.009008 0.001410
----------------------------------------
Tot 0.010955 -0.006325 -0.000013
----------------------------------------
Max 0.019051
Res 0.007312 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.019051 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 -0.01 -0.06 -0.11 -0.06 0.04
(Free)E + p*V (eV/cell) -3933.1719
Target enthalpy (eV/cell) -3933.2008
siesta: Stress tensor (static) (eV/Ang**3):
-0.000034 0.000023 -0.000038
0.000023 -0.000007 -0.000066
-0.000038 -0.000066 -0.000039
siesta: Pressure (static): 0.04290041 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000034 0.000023 -0.000038
0.000023 -0.000007 -0.000066
-0.000038 -0.000066 -0.000039
siesta: Pressure (total): 0.04290041 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26072 0.03209 -0.000 -0.000 0.032
1 2 4s 0.84755 0.04271 -0.000 -0.000 0.043
1 3 4py 0.21175 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21818 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21179 0.03218 0.000 -0.000 0.032
1 6 3dxy 1.11924 0.68383 0.008 -0.000 0.684
1 7 3dyz 1.01944 0.40876 -0.009 -0.000 0.409
1 8 3dz2 1.19325 0.93752 -0.000 -0.000 0.938
1 9 3dxz 1.02007 0.41058 0.009 -0.000 0.410
1 10 3dx2-y2 1.11915 0.68254 -0.008 -0.000 0.682
1 11 3dxy -0.15773 0.01810 -0.004 0.000 -0.018
1 12 3dyz -0.18204 0.00566 0.004 -0.000 0.004
1 13 3dz2 -0.11333 0.02328 0.000 0.000 -0.023
1 14 3dxz -0.18220 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15837 0.01819 0.004 0.000 -0.018
1 Total 5.90603 3.23693 -0.000 -0.001 3.237
2 1 4s -0.26108 0.03209 -0.000 -0.000 0.032
2 2 4s 0.84807 0.04266 -0.000 -0.000 0.043
2 3 4py 0.21171 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21175 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11927 0.68387 0.008 -0.000 0.684
2 7 3dyz 1.01948 0.40874 -0.009 -0.000 0.409
2 8 3dz2 1.19351 0.93757 -0.000 -0.000 0.938
2 9 3dxz 1.02012 0.41037 0.009 -0.000 0.410
2 10 3dx2-y2 1.11929 0.68250 -0.008 -0.000 0.682
2 11 3dxy -0.15786 0.01823 -0.004 0.000 -0.018
2 12 3dyz -0.18214 0.00566 0.004 -0.000 0.004
2 13 3dz2 -0.11354 0.02341 0.000 0.000 -0.023
2 14 3dxz -0.18214 0.00558 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15836 0.01816 0.004 0.000 -0.018
2 Total 5.90624 3.23644 -0.000 -0.001 3.236
----------------------------------------------------------------
Total 11.81227 6.47337 -0.001 -0.002 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87167 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04357 0.00499 -0.000 0.000 0.005
3 3 4py 1.70674 0.00496 0.000 0.004 0.003
3 4 4pz 1.69824 0.02228 0.003 -0.004 -0.022
3 5 4px 1.50000 0.05059 -0.002 -0.000 -0.051
3 6 4py 0.03412 0.00694 0.000 -0.001 -0.007
3 7 4pz 0.01484 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10762 0.00104 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00888 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01208 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00949 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00267 -0.000 0.000 0.003
3 Total 7.03121 0.07797 0.000 -0.000 -0.078
4 1 4s 1.87172 0.01136 0.000 0.000 -0.011
4 2 4s 0.04357 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70637 0.00450 0.000 -0.004 0.002
4 4 4pz 1.70052 0.02181 0.003 0.004 -0.021
4 5 4px 1.49906 0.05123 -0.002 0.000 -0.051
4 6 4py 0.03370 0.00678 0.000 0.001 -0.007
4 7 4pz 0.01409 0.00778 -0.001 -0.001 -0.008
4 8 4px 0.10773 0.00112 0.001 0.000 0.001
4 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01201 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
4 Total 7.03113 0.07884 0.000 0.000 -0.079
5 1 4s 1.87171 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00500 0.000 -0.000 0.005
5 3 4py 1.39663 0.07751 0.000 0.000 -0.078
5 4 4pz 1.69910 0.02207 -0.005 0.000 -0.021
5 5 4px 1.81065 0.02994 0.004 -0.000 0.030
5 6 4py 0.14442 0.00488 -0.000 -0.000 0.005
5 7 4pz 0.01445 0.00778 0.001 0.000 -0.008
5 8 4px -0.00330 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
5 Total 7.03153 0.07815 -0.001 0.000 -0.078
6 1 4s 1.87171 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04355 0.00500 -0.000 0.000 0.005
6 3 4py 1.70644 0.00477 0.000 0.004 0.003
6 4 4pz 1.69910 0.02207 0.003 -0.004 -0.021
6 5 4px 1.50083 0.05077 -0.002 -0.000 -0.051
6 6 4py 0.03405 0.00691 0.000 -0.001 -0.007
6 7 4pz 0.01445 0.00778 -0.001 0.001 -0.008
6 8 4px 0.10707 0.00115 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00886 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00949 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00266 -0.000 0.000 0.003
6 Total 7.03153 0.07815 0.000 -0.000 -0.078
7 1 4s 1.87172 0.01136 0.000 0.000 -0.011
7 2 4s 0.04357 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70581 0.00454 0.000 -0.004 0.002
7 4 4pz 1.70052 0.02181 0.003 0.004 -0.021
7 5 4px 1.49963 0.05128 -0.002 0.000 -0.051
7 6 4py 0.03401 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01409 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10742 0.00119 0.001 0.000 0.001
7 9 4Pdxy 0.01234 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01201 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00950 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
7 Total 7.03113 0.07884 0.000 0.000 -0.079
8 1 4s 1.87167 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00499 0.000 -0.000 0.005
8 3 4py 1.39571 0.07740 0.000 0.000 -0.077
8 4 4pz 1.69824 0.02228 -0.005 0.000 -0.022
8 5 4px 1.81103 0.03034 0.004 -0.000 0.030
8 6 4py 0.14495 0.00478 -0.000 0.000 0.005
8 7 4pz 0.01484 0.00778 0.001 -0.000 -0.008
8 8 4px -0.00321 0.01080 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00274 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01208 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
8 Total 7.03121 0.07797 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 77
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452386 0.000000 0.000000
-3.226193 5.587930 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452386 6.452386 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.6445
<dSpData1D:S at geom step 77
<sparsity:sparsity for geom step 77
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 78
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 77
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00340 } 6.00340
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.174 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.199997 -3933.200850 -3933.200850 0.000536 -4.709656 0.002961
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 2 -3933.200894 -3933.200842 -3933.200842 0.000313 -4.708088 0.016236
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00344 } 6.00344
scf: 3 -3933.200787 -3933.200851 -3933.200851 0.000313 -4.709519 0.000760
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 4 -3933.200852 -3933.200851 -3933.200851 0.000018 -4.709472 0.000166
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 5 -3933.200851 -3933.200851 -3933.200851 0.000006 -4.709465 0.000124
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 6 -3933.200851 -3933.200851 -3933.200851 0.000011 -4.709452 0.000049
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 7 -3933.200851 -3933.200851 -3933.200851 0.000004 -4.709448 0.000016
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 8 -3933.200851 -3933.200851 -3933.200851 0.000001 -4.709447 0.000007
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000008793
max |H_out - H_in| (eV) : 0.0000066367
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2009
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.009835 0.005678 0.000000
2 0.009591 -0.005537 -0.000006
3 -0.004146 -0.009205 0.001399
4 0.000415 -0.007904 -0.002051
5 -0.002447 -0.009238 0.001182
6 0.006778 0.006738 -0.001184
7 0.007052 0.003593 0.002048
8 0.005898 0.008191 -0.001401
----------------------------------------
Tot 0.013307 -0.007683 -0.000012
----------------------------------------
Max 0.009835
Res 0.005695 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.009835 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 -0.02 -0.05 -0.10 -0.06 0.04
(Free)E + p*V (eV/cell) -3933.1715
Target enthalpy (eV/cell) -3933.2009
siesta: Stress tensor (static) (eV/Ang**3):
-0.000042 0.000027 -0.000035
0.000027 -0.000011 -0.000061
-0.000035 -0.000061 -0.000028
siesta: Pressure (static): 0.04348190 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000042 0.000027 -0.000035
0.000027 -0.000011 -0.000061
-0.000035 -0.000061 -0.000028
siesta: Pressure (total): 0.04348190 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26113 0.03214 -0.000 -0.000 0.032
1 2 4s 0.84791 0.04265 -0.000 -0.000 0.043
1 3 4py 0.21174 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21821 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21176 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11924 0.68394 0.008 -0.000 0.684
1 7 3dyz 1.01948 0.40871 -0.009 -0.000 0.409
1 8 3dz2 1.19336 0.93755 -0.000 -0.000 0.938
1 9 3dxz 1.02005 0.41047 0.009 -0.000 0.410
1 10 3dx2-y2 1.11915 0.68262 -0.008 -0.000 0.683
1 11 3dxy -0.15773 0.01813 -0.004 0.000 -0.018
1 12 3dyz -0.18213 0.00565 0.004 -0.000 0.004
1 13 3dz2 -0.11340 0.02333 0.000 0.000 -0.023
1 14 3dxz -0.18219 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15833 0.01819 0.004 0.000 -0.018
1 Total 5.90597 3.23688 -0.000 -0.001 3.237
2 1 4s -0.26140 0.03214 -0.000 -0.000 0.032
2 2 4s 0.84829 0.04261 -0.000 -0.000 0.043
2 3 4py 0.21172 0.03212 -0.000 -0.000 0.032
2 4 4pz 0.21820 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21172 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11931 0.68400 0.008 -0.000 0.684
2 7 3dyz 1.01949 0.40866 -0.009 -0.000 0.409
2 8 3dz2 1.19355 0.93759 -0.000 -0.000 0.938
2 9 3dxz 1.02010 0.41035 0.009 -0.000 0.410
2 10 3dx2-y2 1.11921 0.68255 -0.008 -0.000 0.683
2 11 3dxy -0.15784 0.01823 -0.004 0.000 -0.018
2 12 3dyz -0.18221 0.00564 0.004 -0.000 0.004
2 13 3dz2 -0.11356 0.02342 0.000 0.000 -0.023
2 14 3dxz -0.18215 0.00559 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15831 0.01817 0.004 0.000 -0.018
2 Total 5.90612 3.23651 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81209 6.47339 -0.001 -0.002 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87173 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04354 0.00499 -0.000 0.000 0.005
3 3 4py 1.70689 0.00491 0.000 0.004 0.003
3 4 4pz 1.69837 0.02229 0.003 -0.004 -0.022
3 5 4px 1.50034 0.05063 -0.002 -0.000 -0.051
3 6 4py 0.03398 0.00693 0.000 -0.001 -0.007
3 7 4pz 0.01474 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10742 0.00107 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00887 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01207 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00949 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00266 -0.000 0.000 0.003
3 Total 7.03140 0.07806 0.000 -0.000 -0.078
4 1 4s 1.87172 0.01136 0.000 0.000 -0.011
4 2 4s 0.04357 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70614 0.00450 0.000 -0.004 0.002
4 4 4pz 1.70048 0.02175 0.003 0.004 -0.021
4 5 4px 1.49916 0.05121 -0.002 0.000 -0.051
4 6 4py 0.03380 0.00680 0.000 0.001 -0.007
4 7 4pz 0.01414 0.00779 -0.001 -0.001 -0.008
4 8 4px 0.10767 0.00113 0.001 0.000 0.001
4 9 4Pdxy 0.01235 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01201 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
4 Total 7.03107 0.07879 0.000 0.000 -0.079
5 1 4s 1.87173 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00499 0.000 -0.000 0.005
5 3 4py 1.39653 0.07748 0.000 0.000 -0.077
5 4 4pz 1.69889 0.02211 -0.005 0.000 -0.022
5 5 4px 1.81074 0.03001 0.004 -0.000 0.030
5 6 4py 0.14447 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01454 0.00778 0.001 0.000 -0.008
5 8 4px -0.00330 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
5 Total 7.03148 0.07813 -0.001 0.000 -0.078
6 1 4s 1.87173 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00499 -0.000 0.000 0.005
6 3 4py 1.70661 0.00480 0.000 0.004 0.003
6 4 4pz 1.69889 0.02211 0.003 -0.004 -0.022
6 5 4px 1.50067 0.05073 -0.002 -0.000 -0.051
6 6 4py 0.03399 0.00691 0.000 -0.001 -0.007
6 7 4pz 0.01454 0.00778 -0.001 0.001 -0.008
6 8 4px 0.10717 0.00112 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00887 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00949 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00266 -0.000 0.000 0.003
6 Total 7.03148 0.07813 0.000 -0.000 -0.078
7 1 4s 1.87172 0.01136 0.000 0.000 -0.011
7 2 4s 0.04357 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70583 0.00453 0.000 -0.004 0.002
7 4 4pz 1.70048 0.02175 0.003 0.004 -0.021
7 5 4px 1.49948 0.05127 -0.002 0.000 -0.051
7 6 4py 0.03398 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01414 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10750 0.00117 0.001 0.000 0.001
7 9 4Pdxy 0.01235 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01201 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01164 0.00264 -0.000 -0.000 0.003
7 Total 7.03107 0.07879 0.000 0.000 -0.079
8 1 4s 1.87173 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00499 0.000 -0.000 0.005
8 3 4py 1.39615 0.07744 0.000 0.000 -0.077
8 4 4pz 1.69837 0.02229 -0.005 0.000 -0.022
8 5 4px 1.81109 0.03026 0.004 -0.000 0.030
8 6 4py 0.14470 0.00481 -0.000 0.000 0.005
8 7 4pz 0.01474 0.00778 0.001 0.000 -0.008
8 8 4px -0.00330 0.01078 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01207 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
8 Total 7.03140 0.07806 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0018
====================================
Begin CG opt. move = 78
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453606 0.000000 0.000000
-3.226803 5.588987 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453606 6.453606 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.0538
<dSpData1D:S at geom step 78
<sparsity:sparsity for geom step 78
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 79
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 78
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00361 } 6.00361
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.625 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.205135 -3933.200882 -3933.200882 0.000943 -4.710577 0.008914
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 2 -3933.200702 -3933.200856 -3933.200856 0.000445 -4.711910 0.020575
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00346 } 6.00346
scf: 3 -3933.200970 -3933.200890 -3933.200890 0.000464 -4.710815 0.001938
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 4 -3933.200885 -3933.200890 -3933.200890 0.000032 -4.710862 0.000299
spin moment: {S} , |S| = { -0.00083 -0.00144 6.00345 } 6.00345
scf: 5 -3933.200890 -3933.200890 -3933.200890 0.000007 -4.710879 0.000213
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 6 -3933.200890 -3933.200890 -3933.200890 0.000014 -4.710912 0.000079
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 7 -3933.200890 -3933.200890 -3933.200890 0.000005 -4.710919 0.000034
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00345 } 6.00345
scf: 8 -3933.200890 -3933.200890 -3933.200890 0.000003 -4.710919 0.000017
spin moment: {S} , |S| = { -0.00082 -0.00143 6.00345 } 6.00345
scf: 9 -3933.200890 -3933.200890 -3933.200890 0.000001 -4.710918 0.000003
spin moment: {S} , |S| = { -0.00082 -0.00143 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000005275
max |H_out - H_in| (eV) : 0.0000030082
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2009
spin moment: {S} , |S| = { -0.00082 -0.00143 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.006234 -0.003599 0.000000
2 0.002065 -0.001192 -0.000010
3 -0.004927 -0.008397 0.001910
4 0.001070 -0.005497 -0.004828
5 -0.000171 -0.010841 0.002759
6 0.009306 0.005569 -0.002762
7 0.005295 0.001824 0.004824
8 0.004807 0.008463 -0.001913
----------------------------------------
Tot 0.023680 -0.013671 -0.000020
----------------------------------------
Max 0.010841
Res 0.005058 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.010841 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.02 -0.05 -0.09 -0.05 0.06
(Free)E + p*V (eV/cell) -3933.1820
Target enthalpy (eV/cell) -3933.2009
siesta: Stress tensor (static) (eV/Ang**3):
-0.000032 0.000037 -0.000032
0.000037 0.000010 -0.000055
-0.000032 -0.000055 -0.000030
siesta: Pressure (static): 0.02791780 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000032 0.000037 -0.000032
0.000037 0.000010 -0.000055
-0.000032 -0.000055 -0.000030
siesta: Pressure (total): 0.02791780 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26083 0.03209 -0.000 -0.000 0.032
1 2 4s 0.84761 0.04271 -0.000 -0.000 0.043
1 3 4py 0.21183 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21171 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11921 0.68377 0.008 -0.000 0.684
1 7 3dyz 1.01957 0.40890 -0.009 -0.000 0.409
1 8 3dz2 1.19318 0.93748 -0.000 -0.000 0.937
1 9 3dxz 1.01993 0.41046 0.009 -0.000 0.410
1 10 3dx2-y2 1.11905 0.68253 -0.008 -0.000 0.682
1 11 3dxy -0.15777 0.01810 -0.004 0.000 -0.018
1 12 3dyz -0.18213 0.00567 0.004 -0.000 0.004
1 13 3dz2 -0.11327 0.02324 0.000 0.000 -0.023
1 14 3dxz -0.18210 0.00559 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15823 0.01812 0.004 0.000 -0.018
1 Total 5.90594 3.23699 -0.000 -0.001 3.237
2 1 4s -0.26093 0.03209 -0.000 -0.000 0.032
2 2 4s 0.84777 0.04269 -0.000 -0.000 0.043
2 3 4py 0.21181 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21817 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21170 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11921 0.68381 0.008 -0.000 0.684
2 7 3dyz 1.01954 0.40891 -0.009 -0.000 0.409
2 8 3dz2 1.19326 0.93749 -0.000 -0.000 0.937
2 9 3dxz 1.01998 0.41037 0.009 -0.000 0.410
2 10 3dx2-y2 1.11910 0.68249 -0.008 -0.000 0.682
2 11 3dxy -0.15783 0.01817 -0.004 0.000 -0.018
2 12 3dyz -0.18217 0.00568 0.004 -0.000 0.004
2 13 3dz2 -0.11333 0.02328 0.000 0.000 -0.023
2 14 3dxz -0.18207 0.00559 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15820 0.01808 0.004 -0.000 -0.018
2 Total 5.90600 3.23684 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81193 6.47383 -0.001 -0.002 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87174 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04354 0.00500 -0.000 0.000 0.005
3 3 4py 1.70736 0.00493 0.000 0.004 0.003
3 4 4pz 1.69878 0.02236 0.003 -0.004 -0.022
3 5 4px 1.50015 0.05087 -0.002 -0.000 -0.051
3 6 4py 0.03377 0.00692 0.000 -0.001 -0.007
3 7 4pz 0.01453 0.00775 -0.001 0.001 -0.008
3 8 4px 0.10740 0.00112 0.000 -0.000 0.001
3 9 4Pdxy 0.01230 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00887 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00266 -0.000 0.000 0.003
3 Total 7.03159 0.07828 0.000 -0.000 -0.078
4 1 4s 1.87166 0.01135 0.000 0.000 -0.011
4 2 4s 0.04360 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70576 0.00459 0.000 -0.004 0.002
4 4 4pz 1.69980 0.02169 0.003 0.004 -0.021
4 5 4px 1.49865 0.05106 -0.002 0.000 -0.051
4 6 4py 0.03413 0.00684 0.000 0.001 -0.007
4 7 4pz 0.01452 0.00783 -0.001 -0.001 -0.008
4 8 4px 0.10810 0.00106 0.001 0.000 0.001
4 9 4Pdxy 0.01236 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00892 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01203 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00265 -0.000 -0.000 0.003
4 Total 7.03067 0.07850 0.000 0.000 -0.078
5 1 4s 1.87176 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00500 0.000 -0.000 0.005
5 3 4py 1.39682 0.07764 0.000 0.000 -0.078
5 4 4pz 1.69940 0.02219 -0.005 -0.000 -0.022
5 5 4px 1.81094 0.02987 0.004 -0.000 0.030
5 6 4py 0.14423 0.00493 -0.000 -0.000 0.005
5 7 4pz 0.01427 0.00775 0.001 0.000 -0.008
5 8 4px -0.00344 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01203 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00859 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00242 0.000 -0.000 0.002
5 Total 7.03177 0.07841 -0.001 0.000 -0.078
6 1 4s 1.87176 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70710 0.00480 0.000 0.004 0.003
6 4 4pz 1.69940 0.02219 0.003 -0.004 -0.022
6 5 4px 1.50066 0.05102 -0.002 -0.000 -0.051
6 6 4py 0.03374 0.00690 0.000 -0.001 -0.007
6 7 4pz 0.01427 0.00775 -0.001 0.001 -0.008
6 8 4px 0.10705 0.00120 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00886 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00265 -0.000 0.000 0.003
6 Total 7.03177 0.07841 0.000 -0.000 -0.078
7 1 4s 1.87166 0.01135 0.000 0.000 -0.011
7 2 4s 0.04360 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70543 0.00461 0.000 -0.004 0.002
7 4 4pz 1.69980 0.02169 0.003 0.004 -0.021
7 5 4px 1.49898 0.05109 -0.002 0.000 -0.051
7 6 4py 0.03431 0.00689 0.000 0.001 -0.007
7 7 4pz 0.01452 0.00783 -0.001 -0.001 -0.008
7 8 4px 0.10792 0.00111 0.001 0.000 0.001
7 9 4Pdxy 0.01236 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00950 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01164 0.00266 -0.000 -0.000 0.003
7 Total 7.03067 0.07850 0.000 0.000 -0.078
8 1 4s 1.87174 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00500 0.000 -0.000 0.005
8 3 4py 1.39624 0.07756 0.000 0.000 -0.078
8 4 4pz 1.69878 0.02236 -0.005 0.000 -0.022
8 5 4px 1.81127 0.03016 0.004 -0.000 0.030
8 6 4py 0.14458 0.00486 -0.000 -0.000 0.005
8 7 4pz 0.01453 0.00775 0.001 0.000 -0.008
8 8 4px -0.00341 0.01077 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
8 Total 7.03159 0.07828 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 79
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454827 0.000000 0.000000
-3.227414 5.590044 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454827 6.454827 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.4633
<dSpData1D:S at geom step 79
<sparsity:sparsity for geom step 79
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 80
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 79
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00362 } 6.00362
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.077 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.205113 -3933.200884 -3933.200884 0.000943 -4.711653 0.008913
spin moment: {S} , |S| = { -0.00083 -0.00143 6.00346 } 6.00346
scf: 2 -3933.200705 -3933.200857 -3933.200857 0.000442 -4.713566 0.020450
spin moment: {S} , |S| = { -0.00082 -0.00142 6.00346 } 6.00346
scf: 3 -3933.200971 -3933.200891 -3933.200891 0.000462 -4.712256 0.001940
spin moment: {S} , |S| = { -0.00082 -0.00143 6.00346 } 6.00346
scf: 4 -3933.200887 -3933.200891 -3933.200891 0.000032 -4.712291 0.000299
spin moment: {S} , |S| = { -0.00082 -0.00142 6.00346 } 6.00346
scf: 5 -3933.200891 -3933.200891 -3933.200891 0.000007 -4.712309 0.000213
spin moment: {S} , |S| = { -0.00082 -0.00142 6.00346 } 6.00346
scf: 6 -3933.200891 -3933.200891 -3933.200891 0.000014 -4.712345 0.000079
spin moment: {S} , |S| = { -0.00082 -0.00142 6.00346 } 6.00346
scf: 7 -3933.200891 -3933.200891 -3933.200891 0.000005 -4.712353 0.000034
spin moment: {S} , |S| = { -0.00082 -0.00142 6.00346 } 6.00346
scf: 8 -3933.200891 -3933.200891 -3933.200891 0.000003 -4.712353 0.000017
spin moment: {S} , |S| = { -0.00081 -0.00141 6.00346 } 6.00346
scf: 9 -3933.200891 -3933.200891 -3933.200891 0.000001 -4.712353 0.000005
spin moment: {S} , |S| = { -0.00081 -0.00141 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000006271
max |H_out - H_in| (eV) : 0.0000051000
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2009
spin moment: {S} , |S| = { -0.00081 -0.00141 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.020458 -0.011812 0.000001
2 -0.005923 0.003420 -0.000013
3 -0.005696 -0.007583 0.002420
4 0.001727 -0.003083 -0.007623
5 0.002096 -0.012427 0.004322
6 0.011813 0.004399 -0.004327
7 0.003533 0.000049 0.007618
8 0.003717 0.008722 -0.002425
----------------------------------------
Tot 0.031724 -0.018316 -0.000027
----------------------------------------
Max 0.020458
Res 0.007339 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.020458 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.05 -0.05 -0.08 -0.05 0.07
(Free)E + p*V (eV/cell) -3933.1926
Target enthalpy (eV/cell) -3933.2009
siesta: Stress tensor (static) (eV/Ang**3):
-0.000022 0.000045 -0.000028
0.000045 0.000030 -0.000049
-0.000028 -0.000049 -0.000031
siesta: Pressure (static): 0.01223827 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000022 0.000045 -0.000028
0.000045 0.000030 -0.000049
-0.000028 -0.000049 -0.000031
siesta: Pressure (total): 0.01223827 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26052 0.03204 0.000 0.000 0.032
1 2 4s 0.84732 0.04277 -0.000 -0.000 0.043
1 3 4py 0.21191 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21167 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11919 0.68361 0.008 -0.000 0.684
1 7 3dyz 1.01966 0.40909 -0.009 -0.000 0.409
1 8 3dz2 1.19301 0.93741 -0.000 -0.000 0.937
1 9 3dxz 1.01981 0.41044 0.009 -0.000 0.410
1 10 3dx2-y2 1.11894 0.68244 -0.008 -0.000 0.682
1 11 3dxy -0.15780 0.01807 -0.004 0.000 -0.018
1 12 3dyz -0.18213 0.00570 0.004 -0.000 0.004
1 13 3dz2 -0.11314 0.02315 0.000 0.000 -0.023
1 14 3dxz -0.18200 0.00560 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15814 0.01804 0.004 -0.000 -0.018
1 Total 5.90590 3.23711 -0.000 -0.001 3.237
2 1 4s -0.26047 0.03204 -0.000 -0.000 0.032
2 2 4s 0.84725 0.04278 -0.000 -0.000 0.043
2 3 4py 0.21190 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21814 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21169 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11911 0.68362 0.008 -0.000 0.684
2 7 3dyz 1.01958 0.40917 -0.009 -0.000 0.409
2 8 3dz2 1.19298 0.93740 -0.000 -0.000 0.937
2 9 3dxz 1.01985 0.41039 0.009 -0.000 0.410
2 10 3dx2-y2 1.11899 0.68243 -0.008 -0.000 0.682
2 11 3dxy -0.15783 0.01812 -0.004 0.000 -0.018
2 12 3dyz -0.18212 0.00571 0.004 -0.000 0.004
2 13 3dz2 -0.11311 0.02313 0.000 0.000 -0.023
2 14 3dxz -0.18198 0.00559 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15809 0.01798 0.004 -0.000 -0.018
2 Total 5.90587 3.23716 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81178 6.47427 -0.001 -0.002 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87175 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70783 0.00495 0.000 0.004 0.003
3 4 4pz 1.69918 0.02243 0.002 -0.004 -0.022
3 5 4px 1.49996 0.05111 -0.002 -0.000 -0.051
3 6 4py 0.03356 0.00692 0.000 -0.001 -0.007
3 7 4pz 0.01433 0.00772 -0.001 0.001 -0.008
3 8 4px 0.10739 0.00118 0.000 -0.000 0.001
3 9 4Pdxy 0.01228 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00887 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01159 0.00265 -0.000 0.000 0.003
3 Total 7.03179 0.07851 0.000 -0.000 -0.079
4 1 4s 1.87160 0.01134 0.000 0.000 -0.011
4 2 4s 0.04364 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70538 0.00468 0.000 -0.004 0.003
4 4 4pz 1.69912 0.02163 0.003 0.004 -0.021
4 5 4px 1.49814 0.05090 -0.002 0.000 -0.051
4 6 4py 0.03446 0.00689 0.000 0.001 -0.007
4 7 4pz 0.01491 0.00786 -0.001 -0.001 -0.008
4 8 4px 0.10852 0.00100 0.001 0.000 0.001
4 9 4Pdxy 0.01237 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00892 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01166 0.00266 -0.000 -0.000 0.003
4 Total 7.03027 0.07820 0.000 0.000 -0.078
5 1 4s 1.87179 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00501 0.000 -0.000 0.005
5 3 4py 1.39711 0.07780 0.000 0.000 -0.078
5 4 4pz 1.69990 0.02227 -0.005 -0.000 -0.022
5 5 4px 1.81113 0.02972 0.004 -0.000 0.029
5 6 4py 0.14399 0.00499 -0.000 -0.000 0.005
5 7 4pz 0.01400 0.00771 0.001 0.000 -0.008
5 8 4px -0.00358 0.01070 -0.001 0.000 -0.011
5 9 4Pdxy 0.01123 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00974 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01201 0.00246 -0.000 -0.000 0.002
5 12 4Pdxz 0.00858 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01262 0.00242 0.000 -0.000 0.002
5 Total 7.03206 0.07870 -0.001 0.000 -0.079
6 1 4s 1.87179 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00501 -0.000 0.000 0.005
6 3 4py 1.70760 0.00479 0.000 0.004 0.003
6 4 4pz 1.69990 0.02227 0.002 -0.004 -0.022
6 5 4px 1.50065 0.05130 -0.002 -0.000 -0.051
6 6 4py 0.03348 0.00689 0.000 -0.001 -0.007
6 7 4pz 0.01400 0.00771 -0.001 0.001 -0.008
6 8 4px 0.10692 0.00127 0.000 -0.000 0.001
6 9 4Pdxy 0.01227 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00886 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01201 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01158 0.00265 -0.000 0.000 0.003
6 Total 7.03206 0.07870 0.000 -0.000 -0.079
7 1 4s 1.87160 0.01134 0.000 0.000 -0.011
7 2 4s 0.04364 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70504 0.00469 0.000 -0.004 0.003
7 4 4pz 1.69912 0.02163 0.003 0.004 -0.021
7 5 4px 1.49849 0.05091 -0.002 0.000 -0.051
7 6 4py 0.03464 0.00693 0.000 0.001 -0.007
7 7 4pz 0.01491 0.00786 -0.001 -0.001 -0.008
7 8 4px 0.10834 0.00104 0.001 0.000 0.001
7 9 4Pdxy 0.01237 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00892 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00250 0.000 0.000 0.002
7 12 4Pdxz 0.00950 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00267 -0.000 -0.000 0.003
7 Total 7.03027 0.07820 0.000 0.000 -0.078
8 1 4s 1.87175 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00501 0.000 -0.000 0.005
8 3 4py 1.39633 0.07769 0.000 0.000 -0.078
8 4 4pz 1.69918 0.02243 -0.005 -0.000 -0.022
8 5 4px 1.81146 0.03007 0.004 -0.000 0.030
8 6 4py 0.14446 0.00491 -0.000 -0.000 0.005
8 7 4pz 0.01433 0.00772 0.001 0.000 -0.008
8 8 4px -0.00352 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01262 0.00242 0.000 -0.000 0.002
8 Total 7.03179 0.07851 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 80
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454404 0.000000 0.000000
-3.227202 5.589677 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454404 6.454404 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.3211
<dSpData1D:S at geom step 80
<sparsity:sparsity for geom step 80
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 81
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 80
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00081 -0.00140 6.00340 } 6.00340
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.267 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.199419 -3933.200894 -3933.200894 0.000327 -4.711888 0.003093
spin moment: {S} , |S| = { -0.00081 -0.00140 6.00346 } 6.00346
scf: 2 -3933.200910 -3933.200891 -3933.200891 0.000157 -4.711250 0.007222
spin moment: {S} , |S| = { -0.00080 -0.00139 6.00346 } 6.00346
scf: 3 -3933.200870 -3933.200895 -3933.200895 0.000164 -4.711854 0.000672
spin moment: {S} , |S| = { -0.00081 -0.00140 6.00346 } 6.00346
scf: 4 -3933.200897 -3933.200895 -3933.200895 0.000011 -4.711842 0.000104
spin moment: {S} , |S| = { -0.00081 -0.00140 6.00346 } 6.00346
scf: 5 -3933.200895 -3933.200895 -3933.200895 0.000002 -4.711836 0.000075
spin moment: {S} , |S| = { -0.00080 -0.00139 6.00346 } 6.00346
scf: 6 -3933.200895 -3933.200895 -3933.200895 0.000005 -4.711823 0.000026
spin moment: {S} , |S| = { -0.00080 -0.00139 6.00346 } 6.00346
scf: 7 -3933.200895 -3933.200895 -3933.200895 0.000002 -4.711820 0.000013
spin moment: {S} , |S| = { -0.00080 -0.00139 6.00346 } 6.00346
scf: 8 -3933.200895 -3933.200895 -3933.200895 0.000001 -4.711820 0.000003
spin moment: {S} , |S| = { -0.00080 -0.00138 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000008650
max |H_out - H_in| (eV) : 0.0000034509
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2009
spin moment: {S} , |S| = { -0.00080 -0.00138 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.015806 -0.009126 0.000000
2 -0.002570 0.001484 -0.000013
3 -0.005431 -0.007869 0.002243
4 0.001498 -0.003924 -0.006652
5 0.001308 -0.011879 0.003781
6 0.010944 0.004807 -0.003785
7 0.004146 0.000667 0.006648
8 0.004098 0.008635 -0.002248
----------------------------------------
Tot 0.029800 -0.017205 -0.000025
----------------------------------------
Max 0.015806
Res 0.006367 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.015806 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.04 -0.05 -0.08 -0.05 0.07
(Free)E + p*V (eV/cell) -3933.1890
Target enthalpy (eV/cell) -3933.2009
siesta: Stress tensor (static) (eV/Ang**3):
-0.000026 0.000042 -0.000029
0.000042 0.000023 -0.000051
-0.000029 -0.000051 -0.000031
siesta: Pressure (static): 0.01765696 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000026 0.000042 -0.000029
0.000042 0.000023 -0.000051
-0.000029 -0.000051 -0.000031
siesta: Pressure (total): 0.01765696 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26063 0.03206 0.000 0.000 0.032
1 2 4s 0.84742 0.04275 -0.000 -0.000 0.043
1 3 4py 0.21188 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21815 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21168 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11919 0.68367 0.008 -0.000 0.684
1 7 3dyz 1.01963 0.40902 -0.009 -0.000 0.409
1 8 3dz2 1.19307 0.93743 -0.000 -0.000 0.937
1 9 3dxz 1.01985 0.41045 0.009 -0.000 0.410
1 10 3dx2-y2 1.11898 0.68247 -0.008 -0.000 0.682
1 11 3dxy -0.15779 0.01808 -0.004 0.000 -0.018
1 12 3dyz -0.18213 0.00569 0.004 -0.000 0.004
1 13 3dz2 -0.11318 0.02318 0.000 0.000 -0.023
1 14 3dxz -0.18204 0.00559 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15817 0.01807 0.004 -0.000 -0.018
1 Total 5.90591 3.23707 -0.000 -0.001 3.237
2 1 4s -0.26063 0.03206 -0.000 -0.000 0.032
2 2 4s 0.84743 0.04275 -0.000 -0.000 0.043
2 3 4py 0.21187 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21169 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11915 0.68369 0.008 -0.000 0.684
2 7 3dyz 1.01957 0.40908 -0.009 -0.000 0.409
2 8 3dz2 1.19307 0.93743 -0.000 -0.000 0.937
2 9 3dxz 1.01989 0.41038 0.009 -0.000 0.410
2 10 3dx2-y2 1.11903 0.68246 -0.008 -0.000 0.682
2 11 3dxy -0.15783 0.01813 -0.004 0.000 -0.018
2 12 3dyz -0.18214 0.00570 0.004 -0.000 0.004
2 13 3dz2 -0.11319 0.02318 0.000 0.000 -0.023
2 14 3dxz -0.18201 0.00559 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15813 0.01802 0.004 -0.000 -0.018
2 Total 5.90592 3.23705 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81183 6.47412 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87174 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00500 -0.000 0.000 0.005
3 3 4py 1.70766 0.00494 0.000 0.004 0.003
3 4 4pz 1.69904 0.02241 0.002 -0.004 -0.022
3 5 4px 1.50003 0.05103 -0.002 -0.000 -0.051
3 6 4py 0.03363 0.00692 0.000 -0.001 -0.007
3 7 4pz 0.01440 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10739 0.00116 0.000 -0.000 0.001
3 9 4Pdxy 0.01229 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00887 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01160 0.00266 -0.000 0.000 0.003
3 Total 7.03172 0.07843 0.000 -0.000 -0.078
4 1 4s 1.87162 0.01134 0.000 0.000 -0.011
4 2 4s 0.04363 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70552 0.00465 0.000 -0.004 0.003
4 4 4pz 1.69936 0.02165 0.003 0.004 -0.021
4 5 4px 1.49832 0.05095 -0.002 0.000 -0.051
4 6 4py 0.03435 0.00687 0.000 0.001 -0.007
4 7 4pz 0.01477 0.00785 -0.001 -0.001 -0.008
4 8 4px 0.10837 0.00102 0.001 0.000 0.001
4 9 4Pdxy 0.01237 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00892 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01165 0.00266 -0.000 -0.000 0.003
4 Total 7.03041 0.07831 0.000 0.000 -0.078
5 1 4s 1.87178 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00501 0.000 -0.000 0.005
5 3 4py 1.39701 0.07775 0.000 0.000 -0.078
5 4 4pz 1.69973 0.02225 -0.005 -0.000 -0.022
5 5 4px 1.81106 0.02977 0.004 -0.000 0.029
5 6 4py 0.14407 0.00497 -0.000 -0.000 0.005
5 7 4pz 0.01409 0.00772 0.001 0.000 -0.008
5 8 4px -0.00353 0.01071 -0.001 0.000 -0.011
5 9 4Pdxy 0.01124 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00246 -0.000 -0.000 0.002
5 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01263 0.00242 0.000 -0.000 0.002
5 Total 7.03196 0.07860 -0.001 0.000 -0.079
6 1 4s 1.87178 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00501 -0.000 0.000 0.005
6 3 4py 1.70743 0.00479 0.000 0.004 0.003
6 4 4pz 1.69973 0.02225 0.002 -0.004 -0.022
6 5 4px 1.50065 0.05120 -0.002 -0.000 -0.051
6 6 4py 0.03357 0.00689 0.000 -0.001 -0.007
6 7 4pz 0.01409 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10697 0.00125 0.000 -0.000 0.001
6 9 4Pdxy 0.01228 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00886 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01158 0.00265 -0.000 0.000 0.003
6 Total 7.03196 0.07860 0.000 -0.000 -0.079
7 1 4s 1.87162 0.01134 0.000 0.000 -0.011
7 2 4s 0.04363 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70517 0.00467 0.000 -0.004 0.003
7 4 4pz 1.69936 0.02165 0.003 0.004 -0.021
7 5 4px 1.49866 0.05098 -0.002 0.000 -0.051
7 6 4py 0.03453 0.00692 0.000 0.001 -0.007
7 7 4pz 0.01477 0.00785 -0.001 -0.001 -0.008
7 8 4px 0.10819 0.00106 0.001 0.000 0.001
7 9 4Pdxy 0.01237 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00250 0.000 0.000 0.002
7 12 4Pdxz 0.00950 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00266 -0.000 -0.000 0.003
7 Total 7.03041 0.07831 0.000 0.000 -0.078
8 1 4s 1.87174 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00500 0.000 -0.000 0.005
8 3 4py 1.39630 0.07764 0.000 0.000 -0.078
8 4 4pz 1.69904 0.02241 -0.005 -0.000 -0.022
8 5 4px 1.81139 0.03010 0.004 -0.000 0.030
8 6 4py 0.14450 0.00489 -0.000 -0.000 0.005
8 7 4pz 0.01440 0.00773 0.001 0.000 -0.008
8 8 4px -0.00348 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01204 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01263 0.00242 0.000 -0.000 0.002
8 Total 7.03172 0.07843 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0020
====================================
Begin CG opt. move = 81
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.455524 0.000000 0.000000
-3.227762 5.590648 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.455524 6.455524 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.6968
<dSpData1D:S at geom step 81
<sparsity:sparsity for geom step 81
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 82
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 81
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00080 -0.00139 6.00359 } 6.00359
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1448.764 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.204346 -3933.200938 -3933.200938 0.000696 -4.712699 0.003369
spin moment: {S} , |S| = { -0.00080 -0.00139 6.00346 } 6.00346
scf: 2 -3933.200829 -3933.200928 -3933.200928 0.000412 -4.713742 0.019517
spin moment: {S} , |S| = { -0.00080 -0.00138 6.00346 } 6.00346
scf: 3 -3933.201007 -3933.200939 -3933.200939 0.000392 -4.712829 0.000639
spin moment: {S} , |S| = { -0.00080 -0.00139 6.00346 } 6.00346
scf: 4 -3933.200939 -3933.200939 -3933.200939 0.000021 -4.712882 0.000226
spin moment: {S} , |S| = { -0.00080 -0.00138 6.00346 } 6.00346
scf: 5 -3933.200939 -3933.200939 -3933.200939 0.000006 -4.712892 0.000126
spin moment: {S} , |S| = { -0.00080 -0.00138 6.00346 } 6.00346
scf: 6 -3933.200939 -3933.200939 -3933.200939 0.000012 -4.712912 0.000059
spin moment: {S} , |S| = { -0.00080 -0.00138 6.00346 } 6.00346
scf: 7 -3933.200939 -3933.200939 -3933.200939 0.000005 -4.712917 0.000021
spin moment: {S} , |S| = { -0.00079 -0.00138 6.00346 } 6.00346
scf: 8 -3933.200939 -3933.200939 -3933.200939 0.000001 -4.712917 0.000011
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00346 } 6.00346
scf: 9 -3933.200939 -3933.200939 -3933.200939 0.000001 -4.712917 0.000006
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000006169
max |H_out - H_in| (eV) : 0.0000056504
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2009
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.010480 -0.006051 0.000001
2 -0.005099 0.002945 -0.000018
3 -0.001264 -0.007487 0.000113
4 0.001743 -0.004761 -0.005136
5 0.001962 -0.010552 0.003221
6 0.010123 0.003577 -0.003228
7 0.004993 0.000875 0.005129
8 0.005849 0.004833 -0.000121
----------------------------------------
Tot 0.028787 -0.016620 -0.000039
----------------------------------------
Max 0.010552
Res 0.005211 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.010552 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.06 -0.05 -0.07 -0.04 0.08
(Free)E + p*V (eV/cell) -3933.1976
Target enthalpy (eV/cell) -3933.2009
siesta: Stress tensor (static) (eV/Ang**3):
-0.000016 0.000049 -0.000025
0.000049 0.000040 -0.000043
-0.000025 -0.000043 -0.000033
siesta: Pressure (static): 0.00488626 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000016 0.000049 -0.000025
0.000049 0.000040 -0.000043
-0.000025 -0.000043 -0.000033
siesta: Pressure (total): 0.00488626 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26033 0.03201 0.000 0.000 0.032
1 2 4s 0.84715 0.04280 -0.000 -0.000 0.043
1 3 4py 0.21190 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21812 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21169 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11919 0.68350 0.008 -0.000 0.683
1 7 3dyz 1.01967 0.40916 -0.009 -0.000 0.409
1 8 3dz2 1.19295 0.93738 -0.000 -0.000 0.937
1 9 3dxz 1.01979 0.41043 0.009 -0.000 0.410
1 10 3dx2-y2 1.11889 0.68243 -0.008 -0.000 0.682
1 11 3dxy -0.15781 0.01803 -0.004 0.000 -0.018
1 12 3dyz -0.18211 0.00569 0.004 -0.000 0.004
1 13 3dz2 -0.11309 0.02312 0.000 0.000 -0.023
1 14 3dxz -0.18198 0.00562 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15811 0.01804 0.004 -0.000 -0.018
1 Total 5.90592 3.23712 -0.000 -0.001 3.237
2 1 4s -0.26018 0.03201 -0.000 -0.000 0.032
2 2 4s 0.84695 0.04282 -0.000 -0.000 0.043
2 3 4py 0.21189 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21812 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21173 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11906 0.68351 0.008 -0.000 0.683
2 7 3dyz 1.01957 0.40930 -0.009 -0.000 0.409
2 8 3dz2 1.19285 0.93736 -0.000 -0.000 0.937
2 9 3dxz 1.01983 0.41036 0.009 -0.000 0.410
2 10 3dx2-y2 1.11894 0.68243 -0.008 -0.000 0.682
2 11 3dxy -0.15783 0.01808 -0.004 0.000 -0.018
2 12 3dyz -0.18210 0.00571 0.004 -0.000 0.004
2 13 3dz2 -0.11301 0.02307 0.000 0.000 -0.023
2 14 3dxz -0.18195 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15804 0.01795 0.004 -0.000 -0.018
2 Total 5.90584 3.23730 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81176 6.47442 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87170 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04357 0.00500 -0.000 0.000 0.005
3 3 4py 1.70778 0.00497 0.000 0.004 0.003
3 4 4pz 1.69903 0.02245 0.002 -0.004 -0.022
3 5 4px 1.49955 0.05106 -0.002 -0.000 -0.051
3 6 4py 0.03360 0.00692 0.000 -0.001 -0.007
3 7 4pz 0.01442 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10765 0.00114 0.000 -0.000 0.001
3 9 4Pdxy 0.01229 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01160 0.00266 -0.000 0.000 0.003
3 Total 7.03160 0.07848 0.000 -0.000 -0.078
4 1 4s 1.87162 0.01134 0.000 0.000 -0.011
4 2 4s 0.04364 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70570 0.00467 0.000 -0.004 0.003
4 4 4pz 1.69924 0.02170 0.003 0.004 -0.021
4 5 4px 1.49837 0.05092 -0.002 0.000 -0.051
4 6 4py 0.03431 0.00686 0.000 0.001 -0.007
4 7 4pz 0.01480 0.00784 -0.001 -0.001 -0.008
4 8 4px 0.10839 0.00102 0.001 0.000 0.001
4 9 4Pdxy 0.01235 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00892 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00266 -0.000 -0.000 0.003
4 Total 7.03051 0.07825 0.000 0.000 -0.078
5 1 4s 1.87177 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04354 0.00501 0.000 -0.000 0.005
5 3 4py 1.39704 0.07783 0.000 0.000 -0.078
5 4 4pz 1.70001 0.02225 -0.005 -0.000 -0.022
5 5 4px 1.81102 0.02967 0.004 -0.000 0.029
5 6 4py 0.14402 0.00500 -0.000 -0.000 0.005
5 7 4pz 0.01397 0.00772 0.001 0.000 -0.008
5 8 4px -0.00354 0.01070 -0.001 0.000 -0.011
5 9 4Pdxy 0.01123 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01200 0.00246 -0.000 -0.000 0.002
5 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01262 0.00242 0.000 -0.000 0.002
5 Total 7.03201 0.07876 -0.001 0.000 -0.079
6 1 4s 1.87177 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04354 0.00501 -0.000 0.000 0.005
6 3 4py 1.70751 0.00476 0.000 0.004 0.003
6 4 4pz 1.70001 0.02225 0.003 -0.004 -0.022
6 5 4px 1.50055 0.05132 -0.002 -0.000 -0.051
6 6 4py 0.03349 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01397 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10699 0.00127 0.000 -0.000 0.001
6 9 4Pdxy 0.01227 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00886 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01200 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01157 0.00265 -0.000 0.000 0.003
6 Total 7.03201 0.07876 0.000 -0.000 -0.079
7 1 4s 1.87162 0.01134 0.000 0.000 -0.011
7 2 4s 0.04364 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70522 0.00469 0.000 -0.004 0.003
7 4 4pz 1.69924 0.02170 0.003 0.004 -0.021
7 5 4px 1.49885 0.05094 -0.002 0.000 -0.051
7 6 4py 0.03456 0.00692 0.000 0.001 -0.007
7 7 4pz 0.01480 0.00784 -0.001 -0.001 -0.008
7 8 4px 0.10815 0.00107 0.000 0.000 0.001
7 9 4Pdxy 0.01236 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00250 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01164 0.00267 -0.000 -0.000 0.003
7 Total 7.03051 0.07825 0.000 0.000 -0.078
8 1 4s 1.87170 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00500 0.000 -0.000 0.005
8 3 4py 1.39592 0.07767 0.000 0.000 -0.078
8 4 4pz 1.69903 0.02245 -0.005 -0.000 -0.022
8 5 4px 1.81141 0.03013 0.004 -0.000 0.030
8 6 4py 0.14470 0.00487 -0.000 -0.000 0.005
8 7 4pz 0.01442 0.00773 0.001 0.000 -0.008
8 8 4px -0.00344 0.01076 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01204 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01263 0.00242 0.000 -0.000 0.002
8 Total 7.03160 0.07848 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 82
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.456644 0.000000 0.000000
-3.228322 5.591618 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.456644 6.456644 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1083.0726
<dSpData1D:S at geom step 82
<sparsity:sparsity for geom step 82
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 83
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 82
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00080 -0.00138 6.00359 } 6.00359
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1448.262 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.204353 -3933.200960 -3933.200960 0.000696 -4.713825 0.003373
spin moment: {S} , |S| = { -0.00079 -0.00138 6.00346 } 6.00346
scf: 2 -3933.200851 -3933.200950 -3933.200950 0.000413 -4.714868 0.019549
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00347 } 6.00347
scf: 3 -3933.201028 -3933.200961 -3933.200961 0.000393 -4.713955 0.000640
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00346 } 6.00346
scf: 4 -3933.200961 -3933.200961 -3933.200961 0.000021 -4.714008 0.000228
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00346 } 6.00346
scf: 5 -3933.200961 -3933.200961 -3933.200961 0.000006 -4.714018 0.000127
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00346 } 6.00346
scf: 6 -3933.200961 -3933.200961 -3933.200961 0.000012 -4.714038 0.000060
spin moment: {S} , |S| = { -0.00079 -0.00137 6.00346 } 6.00346
scf: 7 -3933.200961 -3933.200961 -3933.200961 0.000005 -4.714043 0.000021
spin moment: {S} , |S| = { -0.00079 -0.00136 6.00346 } 6.00346
scf: 8 -3933.200961 -3933.200961 -3933.200961 0.000001 -4.714044 0.000011
spin moment: {S} , |S| = { -0.00078 -0.00136 6.00346 } 6.00346
scf: 9 -3933.200961 -3933.200961 -3933.200961 0.000001 -4.714044 0.000006
spin moment: {S} , |S| = { -0.00078 -0.00136 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007204
max |H_out - H_in| (eV) : 0.0000057047
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2010
spin moment: {S} , |S| = { -0.00078 -0.00136 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.004347 -0.002510 0.000001
2 -0.010861 0.006271 -0.000026
3 0.002903 -0.007113 -0.002025
4 0.001993 -0.005599 -0.003627
5 0.002616 -0.009223 0.002663
6 0.009301 0.002346 -0.002672
7 0.005845 0.001079 0.003616
8 0.007608 0.001036 0.002015
----------------------------------------
Tot 0.023751 -0.013712 -0.000056
----------------------------------------
Max 0.010861
Res 0.005015 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.010861 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.01 0.09 -0.06 -0.06 -0.03 0.09
(Free)E + p*V (eV/cell) -3933.2062
Target enthalpy (eV/cell) -3933.2010
siesta: Stress tensor (static) (eV/Ang**3):
-0.000007 0.000056 -0.000021
0.000056 0.000058 -0.000036
-0.000021 -0.000036 -0.000036
siesta: Pressure (static): -0.00773217 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000007 0.000056 -0.000021
0.000056 0.000058 -0.000036
-0.000021 -0.000036 -0.000036
siesta: Pressure (total): -0.00773217 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26003 0.03196 0.000 0.000 0.032
1 2 4s 0.84688 0.04285 -0.000 -0.000 0.043
1 3 4py 0.21191 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21809 0.02611 -0.000 -0.000 0.026
1 5 4px 0.21170 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11918 0.68334 0.008 -0.000 0.683
1 7 3dyz 1.01972 0.40930 -0.009 -0.000 0.409
1 8 3dz2 1.19283 0.93734 -0.000 -0.000 0.937
1 9 3dxz 1.01973 0.41041 0.009 -0.000 0.410
1 10 3dx2-y2 1.11880 0.68239 -0.008 -0.000 0.682
1 11 3dxy -0.15783 0.01797 -0.004 0.000 -0.018
1 12 3dyz -0.18208 0.00569 0.004 -0.000 0.004
1 13 3dz2 -0.11300 0.02306 0.000 0.000 -0.023
1 14 3dxz -0.18192 0.00564 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15805 0.01800 0.004 -0.000 -0.018
1 Total 5.90592 3.23717 -0.000 -0.001 3.237
2 1 4s -0.25973 0.03196 -0.000 -0.000 0.032
2 2 4s 0.84647 0.04289 -0.000 -0.000 0.043
2 3 4py 0.21191 0.03217 -0.000 -0.000 0.032
2 4 4pz 0.21810 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21176 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11897 0.68332 0.008 -0.000 0.683
2 7 3dyz 1.01958 0.40953 -0.009 -0.000 0.409
2 8 3dz2 1.19262 0.93729 -0.000 -0.000 0.937
2 9 3dxz 1.01977 0.41035 0.009 -0.000 0.410
2 10 3dx2-y2 1.11886 0.68242 -0.008 -0.000 0.682
2 11 3dxy -0.15783 0.01802 -0.004 0.000 -0.018
2 12 3dyz -0.18205 0.00572 0.004 -0.000 0.004
2 13 3dz2 -0.11283 0.02296 0.000 0.000 -0.023
2 14 3dxz -0.18189 0.00562 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15795 0.01788 0.004 -0.000 -0.017
2 Total 5.90576 3.23755 -0.000 -0.001 3.238
----------------------------------------------------------------
Total 11.81168 6.47472 -0.001 -0.001 6.475
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87166 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04360 0.00501 -0.000 0.000 0.005
3 3 4py 1.70790 0.00499 0.000 0.004 0.003
3 4 4pz 1.69902 0.02249 0.002 -0.004 -0.022
3 5 4px 1.49908 0.05109 -0.002 -0.000 -0.051
3 6 4py 0.03358 0.00692 0.000 -0.001 -0.007
3 7 4pz 0.01445 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10791 0.00112 0.000 -0.000 0.001
3 9 4Pdxy 0.01229 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01160 0.00266 -0.000 0.000 0.003
3 Total 7.03149 0.07853 0.000 -0.000 -0.079
4 1 4s 1.87161 0.01133 0.000 0.000 -0.011
4 2 4s 0.04365 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70588 0.00470 0.000 -0.004 0.003
4 4 4pz 1.69913 0.02174 0.003 0.004 -0.021
4 5 4px 1.49842 0.05090 -0.002 0.000 -0.051
4 6 4py 0.03428 0.00685 0.000 0.001 -0.007
4 7 4pz 0.01484 0.00784 -0.001 -0.001 -0.008
4 8 4px 0.10841 0.00101 0.001 0.000 0.001
4 9 4Pdxy 0.01234 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00266 -0.000 -0.000 0.003
4 Total 7.03061 0.07819 0.000 0.000 -0.078
5 1 4s 1.87177 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00501 0.000 -0.000 0.005
5 3 4py 1.39707 0.07791 0.000 0.000 -0.078
5 4 4pz 1.70028 0.02226 -0.005 -0.000 -0.022
5 5 4px 1.81097 0.02956 0.004 -0.000 0.029
5 6 4py 0.14398 0.00502 -0.000 -0.000 0.005
5 7 4pz 0.01384 0.00771 0.001 0.000 -0.008
5 8 4px -0.00356 0.01068 -0.001 0.000 -0.011
5 9 4Pdxy 0.01122 0.00270 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01199 0.00245 -0.000 -0.000 0.002
5 12 4Pdxz 0.00858 0.00115 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01261 0.00242 0.000 -0.000 0.002
5 Total 7.03206 0.07892 -0.001 0.000 -0.079
6 1 4s 1.87177 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04355 0.00501 -0.000 0.000 0.005
6 3 4py 1.70759 0.00472 0.000 0.004 0.003
6 4 4pz 1.70028 0.02226 0.003 -0.004 -0.022
6 5 4px 1.50046 0.05143 -0.002 -0.000 -0.051
6 6 4py 0.03341 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01384 0.00771 -0.001 0.001 -0.008
6 8 4px 0.10701 0.00130 0.000 -0.000 0.001
6 9 4Pdxy 0.01226 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00886 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01199 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01156 0.00264 -0.000 0.000 0.003
6 Total 7.03206 0.07892 0.000 -0.000 -0.079
7 1 4s 1.87161 0.01133 0.000 0.000 -0.011
7 2 4s 0.04365 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70527 0.00471 0.000 -0.004 0.003
7 4 4pz 1.69913 0.02174 0.003 0.004 -0.021
7 5 4px 1.49903 0.05090 -0.002 0.000 -0.051
7 6 4py 0.03459 0.00693 0.000 0.001 -0.007
7 7 4pz 0.01484 0.00783 -0.001 -0.001 -0.008
7 8 4px 0.10810 0.00108 0.000 0.000 0.001
7 9 4Pdxy 0.01235 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00250 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00267 -0.000 -0.000 0.003
7 Total 7.03061 0.07819 0.000 0.000 -0.078
8 1 4s 1.87166 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04360 0.00501 0.000 -0.000 0.005
8 3 4py 1.39555 0.07769 0.000 0.000 -0.078
8 4 4pz 1.69902 0.02249 -0.005 -0.000 -0.022
8 5 4px 1.81143 0.03016 0.004 -0.000 0.030
8 6 4py 0.14489 0.00486 -0.000 -0.000 0.005
8 7 4pz 0.01445 0.00773 0.001 0.000 -0.008
8 8 4px -0.00340 0.01077 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01204 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01262 0.00242 0.000 -0.000 0.002
8 Total 7.03149 0.07853 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 83
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.457764 0.000000 0.000000
-3.228882 5.592588 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.457764 6.457764 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1083.4484
<dSpData1D:S at geom step 83
<sparsity:sparsity for geom step 83
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 84
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 83
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00079 -0.00136 6.00359 } 6.00359
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1447.759 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.204335 -3933.200957 -3933.200957 0.000695 -4.714982 0.003375
spin moment: {S} , |S| = { -0.00079 -0.00136 6.00347 } 6.00347
scf: 2 -3933.200847 -3933.200946 -3933.200946 0.000414 -4.716023 0.019568
spin moment: {S} , |S| = { -0.00078 -0.00136 6.00347 } 6.00347
scf: 3 -3933.201024 -3933.200957 -3933.200957 0.000393 -4.715111 0.000639
spin moment: {S} , |S| = { -0.00079 -0.00136 6.00347 } 6.00347
scf: 4 -3933.200957 -3933.200957 -3933.200957 0.000021 -4.715165 0.000229
spin moment: {S} , |S| = { -0.00078 -0.00136 6.00347 } 6.00347
scf: 5 -3933.200957 -3933.200957 -3933.200957 0.000006 -4.715175 0.000127
spin moment: {S} , |S| = { -0.00078 -0.00136 6.00347 } 6.00347
scf: 6 -3933.200957 -3933.200957 -3933.200957 0.000012 -4.715195 0.000060
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00347 } 6.00347
scf: 7 -3933.200957 -3933.200957 -3933.200957 0.000005 -4.715200 0.000021
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00347 } 6.00347
scf: 8 -3933.200957 -3933.200957 -3933.200957 0.000001 -4.715201 0.000011
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00347 } 6.00347
scf: 9 -3933.200957 -3933.200957 -3933.200957 0.000001 -4.715201 0.000006
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00347 } 6.00347
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000008385
max |H_out - H_in| (eV) : 0.0000057627
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2010
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00347 } 6.00347
siesta: Atomic forces (eV/Ang):
1 -0.003026 0.001747 0.000001
2 -0.017245 0.009957 -0.000033
3 0.007077 -0.006743 -0.004175
4 0.002242 -0.006438 -0.002120
5 0.003269 -0.007897 0.002095
6 0.008480 0.001117 -0.002108
7 0.006695 0.001285 0.002107
8 0.009374 -0.002765 0.004162
----------------------------------------
Tot 0.016867 -0.009737 -0.000071
----------------------------------------
Max 0.017245
Res 0.006095 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.017245 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.00 0.12 -0.06 -0.04 -0.03 0.10
(Free)E + p*V (eV/cell) -3933.2146
Target enthalpy (eV/cell) -3933.2010
siesta: Stress tensor (static) (eV/Ang**3):
0.000003 0.000062 -0.000016
0.000062 0.000074 -0.000028
-0.000016 -0.000028 -0.000039
siesta: Pressure (static): -0.02017016 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000003 0.000062 -0.000016
0.000062 0.000074 -0.000028
-0.000016 -0.000028 -0.000039
siesta: Pressure (total): -0.02017016 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.25973 0.03192 0.000 0.000 0.032
1 2 4s 0.84661 0.04290 -0.000 -0.000 0.043
1 3 4py 0.21193 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21806 0.02611 -0.000 -0.000 0.026
1 5 4px 0.21171 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11918 0.68318 0.008 -0.000 0.683
1 7 3dyz 1.01976 0.40943 -0.009 -0.000 0.409
1 8 3dz2 1.19270 0.93729 -0.000 -0.000 0.937
1 9 3dxz 1.01967 0.41039 0.009 -0.000 0.410
1 10 3dx2-y2 1.11871 0.68235 -0.008 -0.000 0.682
1 11 3dxy -0.15784 0.01792 -0.004 0.000 -0.017
1 12 3dyz -0.18206 0.00570 0.004 -0.000 0.004
1 13 3dz2 -0.11291 0.02301 0.000 0.000 -0.023
1 14 3dxz -0.18186 0.00566 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15799 0.01797 0.004 -0.000 -0.018
1 Total 5.90593 3.23723 -0.000 -0.001 3.237
2 1 4s -0.25928 0.03191 -0.000 -0.000 0.032
2 2 4s 0.84599 0.04297 -0.000 -0.000 0.043
2 3 4py 0.21193 0.03218 -0.000 -0.000 0.032
2 4 4pz 0.21808 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21180 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11888 0.68314 0.008 -0.000 0.683
2 7 3dyz 1.01958 0.40975 -0.009 -0.000 0.410
2 8 3dz2 1.19239 0.93722 -0.000 -0.000 0.937
2 9 3dxz 1.01970 0.41033 0.009 -0.000 0.410
2 10 3dx2-y2 1.11878 0.68240 -0.008 -0.000 0.682
2 11 3dxy -0.15782 0.01796 -0.004 0.000 -0.018
2 12 3dyz -0.18201 0.00573 0.004 -0.000 0.004
2 13 3dz2 -0.11266 0.02285 0.000 0.000 -0.023
2 14 3dxz -0.18183 0.00564 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15786 0.01782 0.004 -0.000 -0.017
2 Total 5.90567 3.23780 -0.000 -0.001 3.238
----------------------------------------------------------------
Total 11.81160 6.47503 -0.001 -0.001 6.475
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87162 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04362 0.00501 -0.000 0.000 0.005
3 3 4py 1.70801 0.00502 0.000 0.004 0.003
3 4 4pz 1.69901 0.02253 0.002 -0.004 -0.022
3 5 4px 1.49861 0.05112 -0.002 -0.000 -0.051
3 6 4py 0.03355 0.00692 0.000 -0.001 -0.007
3 7 4pz 0.01448 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10817 0.00110 0.000 -0.000 0.001
3 9 4Pdxy 0.01229 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01160 0.00266 -0.000 0.000 0.003
3 Total 7.03137 0.07858 0.000 -0.000 -0.079
4 1 4s 1.87161 0.01133 0.000 0.000 -0.011
4 2 4s 0.04366 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70607 0.00472 0.000 -0.004 0.003
4 4 4pz 1.69902 0.02178 0.003 0.004 -0.021
4 5 4px 1.49847 0.05087 -0.002 0.000 -0.051
4 6 4py 0.03424 0.00684 0.000 0.001 -0.007
4 7 4pz 0.01487 0.00783 -0.001 -0.001 -0.008
4 8 4px 0.10844 0.00101 0.001 0.000 0.001
4 9 4Pdxy 0.01233 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
4 Total 7.03072 0.07813 0.000 0.000 -0.078
5 1 4s 1.87176 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00501 0.000 -0.000 0.005
5 3 4py 1.39711 0.07800 0.000 0.000 -0.078
5 4 4pz 1.70056 0.02226 -0.005 -0.000 -0.022
5 5 4px 1.81093 0.02946 0.004 -0.000 0.029
5 6 4py 0.14393 0.00505 -0.000 -0.000 0.005
5 7 4pz 0.01372 0.00770 0.001 0.000 -0.008
5 8 4px -0.00357 0.01067 -0.001 0.000 -0.011
5 9 4Pdxy 0.01121 0.00270 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01198 0.00245 -0.000 -0.000 0.002
5 12 4Pdxz 0.00858 0.00115 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01260 0.00242 0.000 -0.000 0.002
5 Total 7.03211 0.07908 -0.001 0.000 -0.079
6 1 4s 1.87176 0.01137 0.000 -0.000 -0.011
6 2 4s 0.04356 0.00501 -0.000 0.000 0.005
6 3 4py 1.70768 0.00468 0.000 0.004 0.003
6 4 4pz 1.70056 0.02227 0.003 -0.004 -0.022
6 5 4px 1.50036 0.05155 -0.002 -0.000 -0.051
6 6 4py 0.03333 0.00685 0.000 -0.001 -0.007
6 7 4pz 0.01372 0.00770 -0.001 0.001 -0.008
6 8 4px 0.10703 0.00132 0.000 -0.000 0.001
6 9 4Pdxy 0.01225 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00887 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01198 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01156 0.00264 -0.000 0.000 0.003
6 Total 7.03211 0.07908 0.000 -0.000 -0.079
7 1 4s 1.87161 0.01133 0.000 0.000 -0.011
7 2 4s 0.04366 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70532 0.00474 0.000 -0.004 0.003
7 4 4pz 1.69901 0.02178 0.003 0.004 -0.021
7 5 4px 1.49922 0.05086 -0.002 0.000 -0.051
7 6 4py 0.03462 0.00693 0.000 0.001 -0.007
7 7 4pz 0.01487 0.00783 -0.001 -0.001 -0.008
7 8 4px 0.10805 0.00109 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00250 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00267 -0.000 -0.000 0.003
7 Total 7.03072 0.07813 0.000 0.000 -0.078
8 1 4s 1.87162 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04362 0.00501 0.000 -0.000 0.005
8 3 4py 1.39517 0.07771 0.000 0.000 -0.078
8 4 4pz 1.69901 0.02253 -0.005 -0.000 -0.022
8 5 4px 1.81145 0.03020 0.004 -0.000 0.030
8 6 4py 0.14508 0.00484 -0.000 -0.000 0.005
8 7 4pz 0.01448 0.00773 0.001 0.000 -0.008
8 8 4px -0.00336 0.01078 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00231 -0.000 -0.000 0.002
8 11 4Pdz2 0.01204 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01262 0.00243 0.000 -0.000 0.002
8 Total 7.03137 0.07858 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00347 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 84
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.457248 0.000000 0.000000
-3.228624 5.592141 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.457248 6.457248 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1083.2752
<dSpData1D:S at geom step 84
<sparsity:sparsity for geom step 84
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 85
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 84
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00341 } 6.00341
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1447.991 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.199405 -3933.200962 -3933.200962 0.000320 -4.714723 0.001544
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00347 } 6.00347
scf: 2 -3933.200990 -3933.200960 -3933.200960 0.000189 -4.713972 0.008951
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00347 } 6.00347
scf: 3 -3933.200932 -3933.200962 -3933.200962 0.000180 -4.714664 0.000294
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00347 } 6.00347
scf: 4 -3933.200963 -3933.200962 -3933.200962 0.000010 -4.714640 0.000105
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00347 } 6.00347
scf: 5 -3933.200962 -3933.200962 -3933.200962 0.000003 -4.714635 0.000058
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00347 } 6.00347
scf: 6 -3933.200962 -3933.200962 -3933.200962 0.000005 -4.714626 0.000027
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00347 } 6.00347
scf: 7 -3933.200962 -3933.200962 -3933.200962 0.000002 -4.714624 0.000010
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00347 } 6.00347
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000021824
max |H_out - H_in| (eV) : 0.0000096836
SCF cycle converged after 7 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2010
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00347 } 6.00347
siesta: Atomic forces (eV/Ang):
1 0.000476 -0.000275 0.000001
2 -0.014258 0.008233 -0.000029
3 0.005151 -0.006918 -0.003181
4 0.002124 -0.006056 -0.002816
5 0.002964 -0.008510 0.002359
6 0.008858 0.001688 -0.002370
7 0.006305 0.001195 0.002803
8 0.008562 -0.001009 0.003169
----------------------------------------
Tot 0.020181 -0.011651 -0.000064
----------------------------------------
Max 0.014258
Res 0.005447 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.014258 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.00 0.11 -0.06 -0.05 -0.03 0.09
(Free)E + p*V (eV/cell) -3933.2107
Target enthalpy (eV/cell) -3933.2010
siesta: Stress tensor (static) (eV/Ang**3):
-0.000002 0.000059 -0.000018
0.000059 0.000067 -0.000032
-0.000018 -0.000032 -0.000038
siesta: Pressure (static): -0.01442233 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000002 0.000059 -0.000018
0.000059 0.000067 -0.000032
-0.000018 -0.000032 -0.000038
siesta: Pressure (total): -0.01442233 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.25987 0.03194 0.000 0.000 0.032
1 2 4s 0.84674 0.04288 -0.000 -0.000 0.043
1 3 4py 0.21192 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21807 0.02611 -0.000 -0.000 0.026
1 5 4px 0.21170 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11918 0.68325 0.008 -0.000 0.683
1 7 3dyz 1.01974 0.40937 -0.009 -0.000 0.409
1 8 3dz2 1.19276 0.93731 -0.000 -0.000 0.937
1 9 3dxz 1.01970 0.41040 0.009 -0.000 0.410
1 10 3dx2-y2 1.11875 0.68237 -0.008 -0.000 0.682
1 11 3dxy -0.15783 0.01794 -0.004 0.000 -0.018
1 12 3dyz -0.18207 0.00570 0.004 -0.000 0.004
1 13 3dz2 -0.11295 0.02303 0.000 0.000 -0.023
1 14 3dxz -0.18189 0.00565 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15802 0.01799 0.004 -0.000 -0.018
1 Total 5.90592 3.23720 -0.000 -0.001 3.237
2 1 4s -0.25949 0.03194 -0.000 -0.000 0.032
2 2 4s 0.84621 0.04293 -0.000 -0.000 0.043
2 3 4py 0.21192 0.03217 -0.000 -0.000 0.032
2 4 4pz 0.21809 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21178 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11892 0.68323 0.008 -0.000 0.683
2 7 3dyz 1.01958 0.40965 -0.009 -0.000 0.410
2 8 3dz2 1.19250 0.93725 -0.000 -0.000 0.937
2 9 3dxz 1.01973 0.41034 0.009 -0.000 0.410
2 10 3dx2-y2 1.11882 0.68241 -0.008 -0.000 0.682
2 11 3dxy -0.15783 0.01799 -0.004 0.000 -0.018
2 12 3dyz -0.18203 0.00572 0.004 -0.000 0.004
2 13 3dz2 -0.11274 0.02290 0.000 0.000 -0.023
2 14 3dxz -0.18186 0.00563 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15790 0.01785 0.004 -0.000 -0.017
2 Total 5.90571 3.23769 -0.001 -0.001 3.238
----------------------------------------------------------------
Total 11.81163 6.47490 -0.001 -0.001 6.475
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87164 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04361 0.00501 -0.000 0.000 0.005
3 3 4py 1.70796 0.00501 0.000 0.004 0.003
3 4 4pz 1.69902 0.02251 0.002 -0.004 -0.022
3 5 4px 1.49883 0.05110 -0.002 -0.000 -0.051
3 6 4py 0.03356 0.00692 0.000 -0.001 -0.007
3 7 4pz 0.01446 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10805 0.00111 0.000 -0.000 0.001
3 9 4Pdxy 0.01229 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01160 0.00266 -0.000 0.000 0.003
3 Total 7.03143 0.07856 0.000 -0.000 -0.079
4 1 4s 1.87161 0.01133 0.000 0.000 -0.011
4 2 4s 0.04365 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70598 0.00471 0.000 -0.004 0.003
4 4 4pz 1.69907 0.02176 0.003 0.004 -0.021
4 5 4px 1.49845 0.05088 -0.002 0.000 -0.051
4 6 4py 0.03426 0.00684 0.000 0.001 -0.007
4 7 4pz 0.01485 0.00783 -0.001 -0.001 -0.008
4 8 4px 0.10843 0.00101 0.001 0.000 0.001
4 9 4Pdxy 0.01233 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
4 Total 7.03067 0.07816 0.000 0.000 -0.078
5 1 4s 1.87176 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00501 0.000 -0.000 0.005
5 3 4py 1.39709 0.07796 0.000 0.000 -0.078
5 4 4pz 1.70043 0.02226 -0.005 -0.000 -0.022
5 5 4px 1.81095 0.02950 0.004 -0.000 0.029
5 6 4py 0.14395 0.00504 -0.000 -0.000 0.005
5 7 4pz 0.01378 0.00770 0.001 0.000 -0.008
5 8 4px -0.00356 0.01068 -0.001 0.000 -0.011
5 9 4Pdxy 0.01122 0.00270 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01199 0.00245 -0.000 -0.000 0.002
5 12 4Pdxz 0.00858 0.00115 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01260 0.00242 0.000 -0.000 0.002
5 Total 7.03209 0.07900 -0.001 0.000 -0.079
6 1 4s 1.87176 0.01137 0.000 -0.000 -0.011
6 2 4s 0.04355 0.00501 -0.000 0.000 0.005
6 3 4py 1.70764 0.00470 0.000 0.004 0.003
6 4 4pz 1.70043 0.02226 0.003 -0.004 -0.022
6 5 4px 1.50040 0.05150 -0.002 -0.000 -0.051
6 6 4py 0.03336 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01378 0.00770 -0.001 0.001 -0.008
6 8 4px 0.10702 0.00131 0.000 -0.000 0.001
6 9 4Pdxy 0.01226 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00886 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01199 0.00245 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01156 0.00264 -0.000 0.000 0.003
6 Total 7.03209 0.07900 0.000 -0.000 -0.079
7 1 4s 1.87161 0.01133 0.000 0.000 -0.011
7 2 4s 0.04365 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70530 0.00472 0.000 -0.004 0.003
7 4 4pz 1.69907 0.02176 0.003 0.004 -0.021
7 5 4px 1.49913 0.05088 -0.002 0.000 -0.051
7 6 4py 0.03461 0.00693 0.000 0.001 -0.007
7 7 4pz 0.01485 0.00783 -0.001 -0.001 -0.008
7 8 4px 0.10807 0.00109 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00250 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00267 -0.000 -0.000 0.003
7 Total 7.03067 0.07816 0.000 0.000 -0.078
8 1 4s 1.87164 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04361 0.00501 0.000 -0.000 0.005
8 3 4py 1.39534 0.07770 0.000 0.000 -0.078
8 4 4pz 1.69902 0.02251 -0.005 -0.000 -0.022
8 5 4px 1.81145 0.03018 0.004 -0.000 0.030
8 6 4py 0.14499 0.00485 -0.000 -0.000 0.005
8 7 4pz 0.01446 0.00773 0.001 0.000 -0.008
8 8 4px -0.00338 0.01077 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00231 -0.000 -0.000 0.002
8 11 4Pdz2 0.01204 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01262 0.00243 0.000 -0.000 0.002
8 Total 7.03143 0.07856 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00347 -0.001 -0.001 6.003
cgvc: Finished line minimization 7. Mean atomic displacement = 0.0017
====================================
Begin CG opt. move = 85
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.457409 0.000000 0.000000
-3.228704 5.592280 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.457409 6.457409 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1083.3292
<dSpData1D:S at geom step 85
<sparsity:sparsity for geom step 85
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 86
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 85
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1447.919 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200807 -3933.200996 -3933.200996 0.000647 -4.714638 0.005365
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00347 } 6.00347
scf: 2 -3933.200943 -3933.200988 -3933.200988 0.000250 -4.714887 0.009310
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00347 } 6.00347
scf: 3 -3933.201021 -3933.201000 -3933.201000 0.000178 -4.714200 0.000924
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00347 } 6.00347
scf: 4 -3933.200999 -3933.201000 -3933.201000 0.000020 -4.714205 0.000122
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00347 } 6.00347
scf: 5 -3933.201000 -3933.201000 -3933.201000 0.000008 -4.714202 0.000103
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00347 } 6.00347
scf: 6 -3933.201000 -3933.201000 -3933.201000 0.000004 -4.714200 0.000043
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00347 } 6.00347
scf: 7 -3933.201000 -3933.201000 -3933.201000 0.000005 -4.714198 0.000020
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00347 } 6.00347
scf: 8 -3933.201000 -3933.201000 -3933.201000 0.000002 -4.714198 0.000011
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00347 } 6.00347
scf: 9 -3933.201000 -3933.201000 -3933.201000 0.000001 -4.714198 0.000007
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00347 } 6.00347
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000006985
max |H_out - H_in| (eV) : 0.0000067495
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2010
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00347 } 6.00347
siesta: Atomic forces (eV/Ang):
1 -0.002158 0.001245 0.000001
2 0.000087 -0.000049 -0.000045
3 0.005582 -0.005740 -0.003225
4 -0.000630 -0.005702 -0.000412
5 -0.000201 -0.004011 -0.001176
6 0.003382 0.002180 0.001160
7 0.004621 0.003406 0.000395
8 0.007756 -0.001975 0.003208
----------------------------------------
Tot 0.018440 -0.010645 -0.000095
----------------------------------------
Max 0.007756
Res 0.003268 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.007756 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.00 0.11 -0.07 -0.04 -0.02 0.09
(Free)E + p*V (eV/cell) -3933.2097
Target enthalpy (eV/cell) -3933.2010
siesta: Stress tensor (static) (eV/Ang**3):
-0.000001 0.000059 -0.000015
0.000059 0.000067 -0.000026
-0.000015 -0.000026 -0.000041
siesta: Pressure (static): -0.01288017 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000001 0.000059 -0.000015
0.000059 0.000067 -0.000026
-0.000015 -0.000026 -0.000041
siesta: Pressure (total): -0.01288017 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.25974 0.03193 -0.000 -0.000 0.032
1 2 4s 0.84662 0.04289 -0.000 -0.000 0.043
1 3 4py 0.21188 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21807 0.02611 -0.000 -0.000 0.026
1 5 4px 0.21175 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11913 0.68315 0.008 -0.000 0.683
1 7 3dyz 1.01973 0.40949 -0.009 -0.000 0.409
1 8 3dz2 1.19274 0.93731 -0.000 -0.000 0.937
1 9 3dxz 1.01971 0.41030 0.009 -0.000 0.410
1 10 3dx2-y2 1.11880 0.68245 -0.008 -0.000 0.682
1 11 3dxy -0.15785 0.01794 -0.004 0.000 -0.018
1 12 3dyz -0.18205 0.00569 0.004 -0.000 0.004
1 13 3dz2 -0.11294 0.02303 0.000 0.000 -0.023
1 14 3dxz -0.18189 0.00566 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15800 0.01798 0.004 -0.000 -0.018
1 Total 5.90594 3.23722 -0.000 -0.001 3.237
2 1 4s -0.25944 0.03192 -0.000 -0.000 0.032
2 2 4s 0.84621 0.04294 -0.000 -0.000 0.043
2 3 4py 0.21189 0.03217 -0.000 -0.000 0.032
2 4 4pz 0.21809 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21180 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11899 0.68317 0.008 -0.000 0.683
2 7 3dyz 1.01959 0.40965 -0.009 -0.000 0.410
2 8 3dz2 1.19254 0.93727 -0.000 -0.000 0.937
2 9 3dxz 1.01976 0.41031 0.009 -0.000 0.410
2 10 3dx2-y2 1.11880 0.68244 -0.008 -0.000 0.682
2 11 3dxy -0.15785 0.01797 -0.004 0.000 -0.018
2 12 3dyz -0.18202 0.00570 0.004 -0.000 0.004
2 13 3dz2 -0.11278 0.02293 0.000 0.000 -0.023
2 14 3dxz -0.18188 0.00565 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15791 0.01789 0.004 -0.000 -0.017
2 Total 5.90578 3.23760 -0.001 -0.001 3.238
----------------------------------------------------------------
Total 11.81172 6.47482 -0.001 -0.001 6.475
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87164 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04361 0.00500 -0.000 0.000 0.005
3 3 4py 1.70775 0.00493 0.000 0.004 0.003
3 4 4pz 1.69915 0.02245 0.003 -0.004 -0.022
3 5 4px 1.49902 0.05109 -0.002 -0.000 -0.051
3 6 4py 0.03359 0.00690 0.000 -0.001 -0.007
3 7 4pz 0.01441 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10798 0.00111 0.000 -0.000 0.001
3 9 4Pdxy 0.01229 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01159 0.00266 -0.000 0.000 0.003
3 Total 7.03143 0.07859 0.000 -0.000 -0.079
4 1 4s 1.87164 0.01134 0.000 0.000 -0.011
4 2 4s 0.04364 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70617 0.00469 0.000 -0.004 0.003
4 4 4pz 1.69930 0.02185 0.003 0.004 -0.021
4 5 4px 1.49897 0.05092 -0.002 0.000 -0.051
4 6 4py 0.03415 0.00683 0.000 0.001 -0.007
4 7 4pz 0.01468 0.00780 -0.001 -0.001 -0.008
4 8 4px 0.10811 0.00106 0.001 0.000 0.001
4 9 4Pdxy 0.01232 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01203 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01161 0.00265 -0.000 -0.000 0.003
4 Total 7.03097 0.07825 0.000 0.000 -0.078
5 1 4s 1.87169 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00501 0.000 -0.000 0.005
5 3 4py 1.39643 0.07787 0.000 0.000 -0.078
5 4 4pz 1.70005 0.02225 -0.005 -0.000 -0.022
5 5 4px 1.81083 0.02966 0.004 -0.000 0.029
5 6 4py 0.14435 0.00497 -0.000 -0.000 0.005
5 7 4pz 0.01401 0.00772 0.001 0.000 -0.008
5 8 4px -0.00341 0.01071 -0.001 0.000 -0.011
5 9 4Pdxy 0.01123 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01201 0.00246 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01262 0.00242 0.000 -0.000 0.002
5 Total 7.03173 0.07884 -0.001 0.000 -0.079
6 1 4s 1.87169 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04358 0.00501 -0.000 0.000 0.005
6 3 4py 1.70743 0.00474 0.000 0.004 0.003
6 4 4pz 1.70005 0.02225 0.003 -0.004 -0.022
6 5 4px 1.49982 0.05133 -0.002 -0.000 -0.051
6 6 4py 0.03351 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01401 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10742 0.00123 0.000 -0.000 0.001
6 9 4Pdxy 0.01227 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01201 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01158 0.00265 -0.000 0.000 0.003
6 Total 7.03173 0.07884 0.000 -0.000 -0.079
7 1 4s 1.87164 0.01134 0.000 0.000 -0.011
7 2 4s 0.04364 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70581 0.00471 0.000 -0.004 0.003
7 4 4pz 1.69930 0.02185 0.003 0.004 -0.021
7 5 4px 1.49934 0.05093 -0.002 0.000 -0.051
7 6 4py 0.03433 0.00689 0.000 0.001 -0.007
7 7 4pz 0.01468 0.00780 -0.001 -0.001 -0.008
7 8 4px 0.10792 0.00111 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01160 0.00266 -0.000 -0.000 0.003
7 Total 7.03097 0.07825 0.000 0.000 -0.078
8 1 4s 1.87164 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04361 0.00500 0.000 -0.000 0.005
8 3 4py 1.39551 0.07772 0.000 0.000 -0.078
8 4 4pz 1.69915 0.02245 -0.005 -0.000 -0.022
8 5 4px 1.81127 0.03009 0.004 -0.000 0.030
8 6 4py 0.14491 0.00486 -0.000 -0.000 0.005
8 7 4pz 0.01441 0.00773 0.001 0.000 -0.008
8 8 4px -0.00335 0.01076 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00231 -0.000 -0.000 0.002
8 11 4Pdz2 0.01204 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01262 0.00243 0.000 -0.000 0.002
8 Total 7.03143 0.07859 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00347 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 86
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.457569 0.000000 0.000000
-3.228785 5.592419 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.457569 6.457569 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1083.3831
<dSpData1D:S at geom step 86
<sparsity:sparsity for geom step 86
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 87
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 86
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1447.847 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200798 -3933.201002 -3933.201002 0.000647 -4.714248 0.005360
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00346 } 6.00346
scf: 2 -3933.200950 -3933.200994 -3933.200994 0.000250 -4.714895 0.009295
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00347 } 6.00347
scf: 3 -3933.201026 -3933.201006 -3933.201006 0.000172 -4.714321 0.000904
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00346 } 6.00346
scf: 4 -3933.201004 -3933.201006 -3933.201006 0.000020 -4.714326 0.000121
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00346 } 6.00346
scf: 5 -3933.201005 -3933.201006 -3933.201006 0.000008 -4.714323 0.000102
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00346 } 6.00346
scf: 6 -3933.201006 -3933.201006 -3933.201006 0.000004 -4.714321 0.000043
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00346 } 6.00346
scf: 7 -3933.201006 -3933.201006 -3933.201006 0.000005 -4.714319 0.000021
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00346 } 6.00346
scf: 8 -3933.201006 -3933.201006 -3933.201006 0.000002 -4.714319 0.000011
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00346 } 6.00346
scf: 9 -3933.201006 -3933.201006 -3933.201006 0.000001 -4.714319 0.000007
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000006646
max |H_out - H_in| (eV) : 0.0000066879
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2010
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.004262 0.002461 -0.000000
2 0.014354 -0.008285 -0.000059
3 0.006011 -0.004562 -0.003270
4 -0.003368 -0.005353 0.001978
5 -0.003384 0.000519 -0.004738
6 -0.002130 0.002672 0.004717
7 0.002950 0.005605 -0.002001
8 0.006948 -0.002939 0.003247
----------------------------------------
Tot 0.017118 -0.009881 -0.000126
----------------------------------------
Max 0.014354
Res 0.004959 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.014354 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.00 0.11 -0.07 -0.03 -0.02 0.09
(Free)E + p*V (eV/cell) -3933.2086
Target enthalpy (eV/cell) -3933.2010
siesta: Stress tensor (static) (eV/Ang**3):
-0.000001 0.000059 -0.000012
0.000059 0.000067 -0.000020
-0.000012 -0.000020 -0.000045
siesta: Pressure (static): -0.01120608 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000001 0.000059 -0.000012
0.000059 0.000067 -0.000020
-0.000012 -0.000020 -0.000045
siesta: Pressure (total): -0.01120608 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.25960 0.03192 -0.000 -0.000 0.032
1 2 4s 0.84650 0.04291 -0.000 -0.000 0.043
1 3 4py 0.21184 0.03216 -0.000 -0.000 0.032
1 4 4pz 0.21807 0.02611 -0.000 -0.000 0.026
1 5 4px 0.21179 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11908 0.68306 0.008 -0.000 0.683
1 7 3dyz 1.01972 0.40960 -0.009 -0.000 0.410
1 8 3dz2 1.19272 0.93731 -0.000 -0.000 0.937
1 9 3dxz 1.01971 0.41020 0.009 -0.000 0.410
1 10 3dx2-y2 1.11885 0.68252 -0.008 -0.000 0.682
1 11 3dxy -0.15787 0.01794 -0.004 0.000 -0.018
1 12 3dyz -0.18204 0.00568 0.004 -0.000 0.004
1 13 3dz2 -0.11293 0.02303 0.000 0.000 -0.023
1 14 3dxz -0.18189 0.00567 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15799 0.01798 0.004 0.000 -0.018
1 Total 5.90596 3.23723 -0.000 -0.001 3.237
2 1 4s -0.25939 0.03191 -0.000 -0.000 0.032
2 2 4s 0.84621 0.04294 -0.000 -0.000 0.043
2 3 4py 0.21186 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21808 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21182 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11905 0.68312 0.008 -0.000 0.683
2 7 3dyz 1.01960 0.40965 -0.009 -0.000 0.410
2 8 3dz2 1.19258 0.93728 -0.000 -0.000 0.937
2 9 3dxz 1.01978 0.41028 0.009 -0.000 0.410
2 10 3dx2-y2 1.11878 0.68247 -0.008 -0.000 0.682
2 11 3dxy -0.15787 0.01795 -0.004 0.000 -0.018
2 12 3dyz -0.18201 0.00569 0.004 -0.000 0.004
2 13 3dz2 -0.11281 0.02296 0.000 0.000 -0.023
2 14 3dxz -0.18189 0.00566 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15792 0.01792 0.004 0.000 -0.018
2 Total 5.90585 3.23751 -0.001 -0.001 3.238
----------------------------------------------------------------
Total 11.81181 6.47474 -0.001 -0.001 6.475
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87164 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04361 0.00500 -0.000 0.000 0.005
3 3 4py 1.70754 0.00485 0.000 0.004 0.003
3 4 4pz 1.69929 0.02239 0.003 -0.004 -0.022
3 5 4px 1.49921 0.05107 -0.002 -0.000 -0.051
3 6 4py 0.03361 0.00689 0.000 -0.001 -0.007
3 7 4pz 0.01436 0.00774 -0.001 0.001 -0.008
3 8 4px 0.10790 0.00112 0.000 -0.000 0.001
3 9 4Pdxy 0.01229 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01159 0.00266 -0.000 0.000 0.003
3 Total 7.03144 0.07863 0.000 -0.000 -0.079
4 1 4s 1.87166 0.01134 0.000 0.000 -0.011
4 2 4s 0.04363 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70636 0.00468 0.000 -0.004 0.003
4 4 4pz 1.69952 0.02193 0.003 0.004 -0.021
4 5 4px 1.49950 0.05096 -0.002 0.000 -0.051
4 6 4py 0.03403 0.00683 0.000 0.001 -0.007
4 7 4pz 0.01451 0.00778 -0.001 -0.001 -0.008
4 8 4px 0.10780 0.00111 0.000 0.000 0.001
4 9 4Pdxy 0.01230 0.00251 -0.000 -0.000 0.003
4 10 4Pdyz 0.00888 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01201 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00946 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01159 0.00265 -0.000 -0.000 0.003
4 Total 7.03127 0.07834 0.000 0.000 -0.078
5 1 4s 1.87163 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04361 0.00500 0.000 -0.000 0.005
5 3 4py 1.39576 0.07778 0.000 0.000 -0.078
5 4 4pz 1.69967 0.02223 -0.005 -0.000 -0.022
5 5 4px 1.81070 0.02981 0.004 -0.000 0.029
5 6 4py 0.14474 0.00490 -0.000 -0.000 0.005
5 7 4pz 0.01424 0.00775 0.001 0.000 -0.008
5 8 4px -0.00326 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01263 0.00243 0.000 -0.000 0.002
5 Total 7.03138 0.07867 -0.001 0.000 -0.079
6 1 4s 1.87163 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04361 0.00500 -0.000 0.000 0.005
6 3 4py 1.70723 0.00479 0.000 0.004 0.003
6 4 4pz 1.69967 0.02224 0.003 -0.004 -0.022
6 5 4px 1.49924 0.05117 -0.002 -0.000 -0.051
6 6 4py 0.03366 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01424 0.00775 -0.001 0.001 -0.008
6 8 4px 0.10782 0.00115 0.000 -0.000 0.001
6 9 4Pdxy 0.01229 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00265 -0.000 0.000 0.003
6 Total 7.03138 0.07867 0.000 -0.000 -0.079
7 1 4s 1.87166 0.01134 0.000 0.000 -0.011
7 2 4s 0.04363 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70631 0.00469 0.000 -0.004 0.003
7 4 4pz 1.69952 0.02193 0.003 0.004 -0.021
7 5 4px 1.49955 0.05098 -0.002 0.000 -0.051
7 6 4py 0.03406 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01451 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10778 0.00112 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00888 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01201 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00946 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01159 0.00265 -0.000 -0.000 0.003
7 Total 7.03128 0.07834 0.000 0.000 -0.078
8 1 4s 1.87164 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04361 0.00500 0.000 -0.000 0.005
8 3 4py 1.39567 0.07774 0.000 0.000 -0.078
8 4 4pz 1.69929 0.02239 -0.005 -0.000 -0.022
8 5 4px 1.81109 0.02999 0.004 -0.000 0.030
8 6 4py 0.14483 0.00488 -0.000 -0.000 0.005
8 7 4pz 0.01436 0.00774 0.001 0.000 -0.008
8 8 4px -0.00333 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01262 0.00243 0.000 -0.000 0.002
8 Total 7.03144 0.07863 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 87
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.457523 0.000000 0.000000
-3.228762 5.592379 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.457523 6.457523 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1083.3676
<dSpData1D:S at geom step 87
<sparsity:sparsity for geom step 87
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 88
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 87
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1447.867 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201064 -3933.201007 -3933.201007 0.000186 -4.714155 0.001536
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00346 } 6.00346
scf: 2 -3933.201009 -3933.201006 -3933.201006 0.000072 -4.714084 0.002667
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00346 } 6.00346
scf: 3 -3933.201003 -3933.201007 -3933.201007 0.000049 -4.714641 0.000256
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00346 } 6.00346
scf: 4 -3933.201008 -3933.201007 -3933.201007 0.000006 -4.714133 0.000035
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00346 } 6.00346
scf: 5 -3933.201007 -3933.201007 -3933.201007 0.000002 -4.714134 0.000028
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00346 } 6.00346
scf: 6 -3933.201007 -3933.201007 -3933.201007 0.000001 -4.714134 0.000012
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00346 } 6.00346
scf: 7 -3933.201007 -3933.201007 -3933.201007 0.000001 -4.714135 0.000006
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000012995
max |H_out - H_in| (eV) : 0.0000057144
SCF cycle converged after 7 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2010
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.003725 0.002150 0.000001
2 0.010268 -0.005927 -0.000055
3 0.005889 -0.004904 -0.003260
4 -0.002586 -0.005459 0.001292
5 -0.002470 -0.000788 -0.003709
6 -0.000542 0.002534 0.003689
7 0.003432 0.004980 -0.001313
8 0.007184 -0.002661 0.003238
----------------------------------------
Tot 0.017452 -0.010074 -0.000117
----------------------------------------
Max 0.010268
Res 0.004158 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.010268 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.00 0.11 -0.07 -0.03 -0.02 0.09
(Free)E + p*V (eV/cell) -3933.2089
Target enthalpy (eV/cell) -3933.2010
siesta: Stress tensor (static) (eV/Ang**3):
-0.000001 0.000059 -0.000013
0.000059 0.000067 -0.000022
-0.000013 -0.000022 -0.000044
siesta: Pressure (static): -0.01170234 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000001 0.000059 -0.000013
0.000059 0.000067 -0.000022
-0.000013 -0.000022 -0.000044
siesta: Pressure (total): -0.01170234 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.25964 0.03192 -0.000 -0.000 0.032
1 2 4s 0.84653 0.04290 -0.000 -0.000 0.043
1 3 4py 0.21185 0.03216 -0.000 -0.000 0.032
1 4 4pz 0.21807 0.02611 -0.000 -0.000 0.026
1 5 4px 0.21178 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11909 0.68308 0.008 -0.000 0.683
1 7 3dyz 1.01972 0.40957 -0.009 -0.000 0.409
1 8 3dz2 1.19273 0.93731 -0.000 -0.000 0.937
1 9 3dxz 1.01971 0.41023 0.009 -0.000 0.410
1 10 3dx2-y2 1.11884 0.68250 -0.008 -0.000 0.682
1 11 3dxy -0.15786 0.01794 -0.004 0.000 -0.018
1 12 3dyz -0.18204 0.00568 0.004 -0.000 0.004
1 13 3dz2 -0.11294 0.02303 0.000 0.000 -0.023
1 14 3dxz -0.18189 0.00567 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15799 0.01798 0.004 0.000 -0.018
1 Total 5.90596 3.23723 -0.000 -0.001 3.237
2 1 4s -0.25940 0.03192 -0.000 -0.000 0.032
2 2 4s 0.84621 0.04294 -0.000 -0.000 0.043
2 3 4py 0.21187 0.03217 -0.000 -0.000 0.032
2 4 4pz 0.21808 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21182 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11903 0.68313 0.008 -0.000 0.683
2 7 3dyz 1.01960 0.40965 -0.009 -0.000 0.410
2 8 3dz2 1.19256 0.93728 -0.000 -0.000 0.937
2 9 3dxz 1.01977 0.41029 0.009 -0.000 0.410
2 10 3dx2-y2 1.11878 0.68246 -0.008 -0.000 0.682
2 11 3dxy -0.15786 0.01795 -0.004 0.000 -0.018
2 12 3dyz -0.18201 0.00569 0.004 -0.000 0.004
2 13 3dz2 -0.11280 0.02295 0.000 0.000 -0.023
2 14 3dxz -0.18189 0.00566 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15792 0.01791 0.004 0.000 -0.017
2 Total 5.90583 3.23753 -0.001 -0.001 3.238
----------------------------------------------------------------
Total 11.81179 6.47476 -0.001 -0.001 6.475
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87164 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04361 0.00500 -0.000 0.000 0.005
3 3 4py 1.70760 0.00488 0.000 0.004 0.003
3 4 4pz 1.69925 0.02241 0.003 -0.004 -0.022
3 5 4px 1.49916 0.05108 -0.002 -0.000 -0.051
3 6 4py 0.03360 0.00689 0.000 -0.001 -0.007
3 7 4pz 0.01438 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10792 0.00112 0.000 -0.000 0.001
3 9 4Pdxy 0.01229 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01159 0.00266 -0.000 0.000 0.003
3 Total 7.03144 0.07862 0.000 -0.000 -0.079
4 1 4s 1.87166 0.01134 0.000 0.000 -0.011
4 2 4s 0.04363 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70630 0.00468 0.000 -0.004 0.003
4 4 4pz 1.69946 0.02190 0.003 0.004 -0.021
4 5 4px 1.49935 0.05095 -0.002 0.000 -0.051
4 6 4py 0.03407 0.00683 0.000 0.001 -0.007
4 7 4pz 0.01456 0.00778 -0.001 -0.001 -0.008
4 8 4px 0.10789 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00251 -0.000 -0.000 0.003
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01202 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00946 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00265 -0.000 -0.000 0.003
4 Total 7.03119 0.07832 0.000 0.000 -0.078
5 1 4s 1.87165 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04360 0.00501 0.000 -0.000 0.005
5 3 4py 1.39595 0.07780 0.000 0.000 -0.078
5 4 4pz 1.69978 0.02224 -0.005 -0.000 -0.022
5 5 4px 1.81074 0.02977 0.004 -0.000 0.029
5 6 4py 0.14463 0.00492 -0.000 -0.000 0.005
5 7 4pz 0.01418 0.00774 0.001 0.000 -0.008
5 8 4px -0.00330 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01263 0.00243 0.000 -0.000 0.002
5 Total 7.03148 0.07872 -0.001 0.000 -0.079
6 1 4s 1.87165 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04360 0.00501 -0.000 0.000 0.005
6 3 4py 1.70729 0.00477 0.000 0.004 0.003
6 4 4pz 1.69978 0.02224 0.003 -0.004 -0.022
6 5 4px 1.49941 0.05122 -0.002 -0.000 -0.051
6 6 4py 0.03362 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01418 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10771 0.00117 0.000 -0.000 0.001
6 9 4Pdxy 0.01229 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00265 -0.000 0.000 0.003
6 Total 7.03148 0.07872 0.000 -0.000 -0.079
7 1 4s 1.87166 0.01134 0.000 0.000 -0.011
7 2 4s 0.04363 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70616 0.00470 0.000 -0.004 0.003
7 4 4pz 1.69946 0.02191 0.003 0.004 -0.021
7 5 4px 1.49949 0.05097 -0.002 0.000 -0.051
7 6 4py 0.03414 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01456 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10782 0.00112 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00888 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01202 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01159 0.00266 -0.000 -0.000 0.003
7 Total 7.03119 0.07832 0.000 0.000 -0.078
8 1 4s 1.87164 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04361 0.00500 0.000 -0.000 0.005
8 3 4py 1.39562 0.07774 0.000 0.000 -0.078
8 4 4pz 1.69925 0.02241 -0.005 -0.000 -0.022
8 5 4px 1.81114 0.03002 0.004 -0.000 0.030
8 6 4py 0.14486 0.00488 -0.000 -0.000 0.005
8 7 4pz 0.01438 0.00773 0.001 0.000 -0.008
8 8 4px -0.00334 0.01076 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00231 -0.000 -0.000 0.002
8 11 4Pdz2 0.01204 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01262 0.00243 0.000 -0.000 0.002
8 Total 7.03144 0.07862 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
cgvc: Finished line minimization 8. Mean atomic displacement = 0.0016
====================================
Begin CG opt. move = 88
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.457054 0.000000 0.000000
-3.228527 5.591973 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.457054 6.457054 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1083.2102
<dSpData1D:S at geom step 88
<sparsity:sparsity for geom step 88
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 89
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 88
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00341 } 6.00341
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1448.078 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.199671 -3933.201038 -3933.201038 0.000673 -4.713980 0.003576
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00346 } 6.00346
scf: 2 -3933.201028 -3933.201026 -3933.201026 0.000383 -4.713643 0.016841
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00346 } 6.00346
scf: 3 -3933.201012 -3933.201039 -3933.201039 0.000372 -4.713888 0.000989
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00346 } 6.00346
scf: 4 -3933.201040 -3933.201040 -3933.201040 0.000016 -4.713863 0.000127
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00346 } 6.00346
scf: 5 -3933.201040 -3933.201040 -3933.201040 0.000004 -4.713858 0.000125
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00346 } 6.00346
scf: 6 -3933.201039 -3933.201040 -3933.201040 0.000007 -4.713851 0.000052
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00346 } 6.00346
scf: 7 -3933.201040 -3933.201040 -3933.201040 0.000004 -4.713849 0.000020
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00346 } 6.00346
scf: 8 -3933.201040 -3933.201040 -3933.201040 0.000001 -4.713849 0.000012
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 9 -3933.201040 -3933.201040 -3933.201040 0.000001 -4.713849 0.000004
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010796
max |H_out - H_in| (eV) : 0.0000042265
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2010
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.005309 -0.003066 0.000001
2 0.007738 -0.004465 -0.000087
3 0.002990 -0.003417 -0.000929
4 -0.001549 -0.003274 -0.000575
5 -0.002551 0.000424 -0.003586
6 -0.001626 0.001999 0.003555
7 0.002057 0.002997 0.000541
8 0.004442 -0.000902 0.000895
----------------------------------------
Tot 0.016810 -0.009703 -0.000184
----------------------------------------
Max 0.007738
Res 0.003069 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.007738 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.01 0.10 -0.07 -0.02 -0.01 0.10
(Free)E + p*V (eV/cell) -3933.2055
Target enthalpy (eV/cell) -3933.2010
siesta: Stress tensor (static) (eV/Ang**3):
-0.000009 0.000062 -0.000008
0.000062 0.000063 -0.000014
-0.000008 -0.000014 -0.000042
siesta: Pressure (static): -0.00653279 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000009 0.000062 -0.000008
0.000062 0.000063 -0.000014
-0.000008 -0.000014 -0.000042
siesta: Pressure (total): -0.00653279 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.25969 0.03194 -0.000 -0.000 0.032
1 2 4s 0.84653 0.04289 -0.000 -0.000 0.043
1 3 4py 0.21188 0.03216 -0.000 -0.000 0.032
1 4 4pz 0.21809 0.02611 -0.000 -0.000 0.026
1 5 4px 0.21176 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11905 0.68305 0.008 -0.000 0.683
1 7 3dyz 1.01976 0.40969 -0.009 -0.000 0.410
1 8 3dz2 1.19272 0.93732 -0.000 -0.000 0.937
1 9 3dxz 1.01966 0.41011 0.009 -0.000 0.410
1 10 3dx2-y2 1.11887 0.68263 -0.008 -0.000 0.683
1 11 3dxy -0.15789 0.01796 -0.004 0.000 -0.018
1 12 3dyz -0.18206 0.00568 0.004 -0.000 0.004
1 13 3dz2 -0.11293 0.02302 0.000 0.000 -0.023
1 14 3dxz -0.18190 0.00565 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15796 0.01797 0.004 -0.000 -0.018
1 Total 5.90591 3.23732 -0.000 -0.001 3.237
2 1 4s -0.25967 0.03194 -0.000 -0.000 0.032
2 2 4s 0.84652 0.04289 -0.000 -0.000 0.043
2 3 4py 0.21188 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21809 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21176 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11911 0.68313 0.008 -0.000 0.683
2 7 3dyz 1.01969 0.40966 -0.009 -0.000 0.410
2 8 3dz2 1.19272 0.93732 -0.000 -0.000 0.937
2 9 3dxz 1.01973 0.41015 0.009 -0.000 0.410
2 10 3dx2-y2 1.11881 0.68255 -0.008 -0.000 0.682
2 11 3dxy -0.15793 0.01799 -0.004 0.000 -0.018
2 12 3dyz -0.18206 0.00568 0.004 -0.000 0.004
2 13 3dz2 -0.11292 0.02302 0.000 0.000 -0.023
2 14 3dxz -0.18189 0.00565 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15791 0.01795 0.004 -0.000 -0.018
2 Total 5.90590 3.23732 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81181 6.47464 -0.001 -0.001 6.475
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87169 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04358 0.00501 -0.000 0.000 0.005
3 3 4py 1.70776 0.00483 0.000 0.004 0.003
3 4 4pz 1.69956 0.02239 0.003 -0.004 -0.022
3 5 4px 1.49943 0.05120 -0.002 -0.000 -0.051
3 6 4py 0.03345 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01421 0.00772 -0.001 0.001 -0.008
3 8 4px 0.10770 0.00117 0.000 -0.000 0.001
3 9 4Pdxy 0.01228 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01158 0.00265 -0.000 0.000 0.003
3 Total 7.03164 0.07874 0.000 -0.000 -0.079
4 1 4s 1.87163 0.01134 0.000 0.000 -0.011
4 2 4s 0.04364 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70611 0.00473 0.000 -0.004 0.003
4 4 4pz 1.69909 0.02188 0.003 0.004 -0.021
4 5 4px 1.49919 0.05083 -0.002 0.000 -0.051
4 6 4py 0.03421 0.00686 0.000 0.001 -0.007
4 7 4pz 0.01474 0.00781 -0.001 -0.001 -0.008
4 8 4px 0.10804 0.00106 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01161 0.00266 -0.000 -0.000 0.003
4 Total 7.03098 0.07815 0.000 0.000 -0.078
5 1 4s 1.87165 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04360 0.00501 0.000 -0.000 0.005
5 3 4py 1.39589 0.07780 0.000 0.000 -0.078
5 4 4pz 1.69977 0.02224 -0.005 -0.000 -0.022
5 5 4px 1.81078 0.02979 0.004 -0.000 0.029
5 6 4py 0.14464 0.00491 -0.000 -0.000 0.005
5 7 4pz 0.01419 0.00774 0.001 0.000 -0.008
5 8 4px -0.00331 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01263 0.00243 0.000 -0.000 0.002
5 Total 7.03147 0.07870 -0.001 0.000 -0.079
6 1 4s 1.87165 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04360 0.00501 -0.000 0.000 0.005
6 3 4py 1.70744 0.00480 0.000 0.004 0.003
6 4 4pz 1.69977 0.02224 0.003 -0.004 -0.022
6 5 4px 1.49923 0.05123 -0.002 -0.000 -0.051
6 6 4py 0.03355 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01419 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10777 0.00117 0.000 -0.000 0.001
6 9 4Pdxy 0.01229 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00265 -0.000 0.000 0.003
6 Total 7.03147 0.07870 0.000 -0.000 -0.079
7 1 4s 1.87163 0.01134 0.000 0.000 -0.011
7 2 4s 0.04364 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70611 0.00476 0.000 -0.004 0.003
7 4 4pz 1.69909 0.02188 0.003 0.004 -0.021
7 5 4px 1.49920 0.05087 -0.002 0.000 -0.051
7 6 4py 0.03422 0.00688 0.000 0.001 -0.007
7 7 4pz 0.01474 0.00781 -0.001 -0.001 -0.008
7 8 4px 0.10803 0.00108 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00266 -0.000 -0.000 0.003
7 Total 7.03098 0.07815 0.000 0.000 -0.078
8 1 4s 1.87169 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04358 0.00501 0.000 -0.000 0.005
8 3 4py 1.39606 0.07781 0.000 0.000 -0.078
8 4 4pz 1.69956 0.02239 -0.005 -0.000 -0.022
8 5 4px 1.81114 0.02990 0.004 -0.000 0.030
8 6 4py 0.14457 0.00492 -0.000 -0.000 0.005
8 7 4pz 0.01421 0.00772 0.001 0.000 -0.008
8 8 4px -0.00342 0.01074 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01262 0.00242 0.000 -0.000 0.002
8 Total 7.03164 0.07874 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 89
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.456584 0.000000 0.000000
-3.228292 5.591566 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.456584 6.456584 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1083.0527
<dSpData1D:S at geom step 89
<sparsity:sparsity for geom step 89
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 90
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 89
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00341 } 6.00341
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1448.288 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.199680 -3933.201054 -3933.201054 0.001074 -4.713706 0.003575
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00346 } 6.00346
scf: 2 -3933.201044 -3933.201042 -3933.201042 0.000385 -4.712865 0.016927
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00346 } 6.00346
scf: 3 -3933.201028 -3933.201056 -3933.201056 0.000374 -4.713616 0.000989
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00346 } 6.00346
scf: 4 -3933.201057 -3933.201056 -3933.201056 0.000016 -4.713591 0.000128
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00346 } 6.00346
scf: 5 -3933.201056 -3933.201056 -3933.201056 0.000004 -4.713586 0.000126
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00346 } 6.00346
scf: 6 -3933.201056 -3933.201056 -3933.201056 0.000007 -4.713579 0.000053
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 7 -3933.201056 -3933.201056 -3933.201056 0.000004 -4.713576 0.000020
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 8 -3933.201056 -3933.201056 -3933.201056 0.000001 -4.713576 0.000011
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 9 -3933.201056 -3933.201056 -3933.201056 0.000001 -4.713576 0.000004
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010866
max |H_out - H_in| (eV) : 0.0000042090
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.014367 -0.008296 0.000002
2 0.005104 -0.002944 -0.000118
3 0.000101 -0.001931 0.001395
4 -0.000518 -0.001088 -0.002451
5 -0.002632 0.001634 -0.003460
6 -0.002708 0.001464 0.003417
7 0.000678 0.001017 0.002406
8 0.001707 0.000851 -0.001440
----------------------------------------
Tot 0.016099 -0.009291 -0.000250
----------------------------------------
Max 0.014367
Res 0.003973 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.014367 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.09 -0.06 -0.01 -0.01 0.10
(Free)E + p*V (eV/cell) -3933.2019
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000016 0.000065 -0.000004
0.000065 0.000059 -0.000007
-0.000004 -0.000007 -0.000040
siesta: Pressure (static): -0.00126471 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000016 0.000065 -0.000004
0.000065 0.000059 -0.000007
-0.000004 -0.000007 -0.000040
siesta: Pressure (total): -0.00126471 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.25973 0.03196 -0.000 -0.000 0.032
1 2 4s 0.84653 0.04288 -0.000 -0.000 0.043
1 3 4py 0.21190 0.03217 -0.000 -0.000 0.032
1 4 4pz 0.21810 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21175 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11902 0.68301 0.008 -0.000 0.683
1 7 3dyz 1.01979 0.40982 -0.009 -0.000 0.410
1 8 3dz2 1.19271 0.93733 -0.000 -0.000 0.937
1 9 3dxz 1.01961 0.40998 0.009 -0.000 0.410
1 10 3dx2-y2 1.11891 0.68276 -0.008 -0.000 0.683
1 11 3dxy -0.15792 0.01799 -0.004 0.000 -0.018
1 12 3dyz -0.18207 0.00568 0.004 0.000 0.004
1 13 3dz2 -0.11292 0.02302 0.000 0.000 -0.023
1 14 3dxz -0.18191 0.00564 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15792 0.01797 0.004 -0.000 -0.018
1 Total 5.90586 3.23741 -0.000 -0.001 3.237
2 1 4s -0.25994 0.03196 -0.000 -0.000 0.032
2 2 4s 0.84683 0.04285 -0.000 -0.000 0.043
2 3 4py 0.21190 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21810 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21170 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11919 0.68312 0.008 -0.000 0.683
2 7 3dyz 1.01977 0.40966 -0.009 -0.000 0.410
2 8 3dz2 1.19287 0.93736 -0.000 -0.000 0.937
2 9 3dxz 1.01968 0.41000 0.009 -0.000 0.410
2 10 3dx2-y2 1.11884 0.68264 -0.008 -0.000 0.683
2 11 3dxy -0.15800 0.01802 -0.004 0.000 -0.018
2 12 3dyz -0.18212 0.00567 0.004 -0.000 0.004
2 13 3dz2 -0.11304 0.02309 0.000 0.000 -0.023
2 14 3dxz -0.18189 0.00565 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15790 0.01798 0.004 -0.000 -0.018
2 Total 5.90598 3.23711 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81184 6.47451 -0.001 -0.001 6.475
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87174 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00501 -0.000 0.000 0.005
3 3 4py 1.70792 0.00479 0.000 0.004 0.003
3 4 4pz 1.69986 0.02237 0.003 -0.004 -0.022
3 5 4px 1.49971 0.05131 -0.002 -0.000 -0.051
3 6 4py 0.03331 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01405 0.00771 -0.001 0.001 -0.008
3 8 4px 0.10749 0.00121 0.000 -0.000 0.001
3 9 4Pdxy 0.01227 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00888 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00246 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01158 0.00264 -0.000 0.000 0.003
3 Total 7.03185 0.07886 0.000 -0.000 -0.079
4 1 4s 1.87160 0.01133 0.000 0.000 -0.011
4 2 4s 0.04364 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70592 0.00479 0.000 -0.004 0.003
4 4 4pz 1.69872 0.02186 0.003 0.004 -0.021
4 5 4px 1.49903 0.05072 -0.002 0.000 -0.051
4 6 4py 0.03436 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01492 0.00783 -0.001 -0.001 -0.008
4 8 4px 0.10819 0.00103 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
4 Total 7.03077 0.07798 0.000 0.000 -0.078
5 1 4s 1.87165 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04360 0.00501 0.000 -0.000 0.005
5 3 4py 1.39582 0.07779 0.000 0.000 -0.078
5 4 4pz 1.69977 0.02225 -0.005 -0.000 -0.022
5 5 4px 1.81082 0.02981 0.004 -0.000 0.029
5 6 4py 0.14466 0.00491 -0.000 -0.000 0.005
5 7 4pz 0.01419 0.00774 0.001 0.000 -0.008
5 8 4px -0.00333 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01263 0.00243 0.000 -0.000 0.002
5 Total 7.03146 0.07869 -0.001 0.000 -0.079
6 1 4s 1.87165 0.01137 0.000 -0.000 -0.011
6 2 4s 0.04360 0.00501 -0.000 0.000 0.005
6 3 4py 1.70760 0.00483 0.000 0.004 0.003
6 4 4pz 1.69977 0.02225 0.003 -0.004 -0.022
6 5 4px 1.49904 0.05125 -0.002 -0.000 -0.051
6 6 4py 0.03349 0.00689 0.000 -0.001 -0.007
6 7 4pz 0.01419 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10784 0.00116 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00265 -0.000 0.000 0.003
6 Total 7.03146 0.07869 0.000 -0.000 -0.079
7 1 4s 1.87160 0.01133 0.000 0.000 -0.011
7 2 4s 0.04364 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70605 0.00482 0.000 -0.004 0.003
7 4 4pz 1.69872 0.02186 0.003 0.004 -0.021
7 5 4px 1.49892 0.05078 -0.002 0.000 -0.051
7 6 4py 0.03430 0.00690 0.000 0.001 -0.007
7 7 4pz 0.01492 0.00783 -0.001 -0.001 -0.008
7 8 4px 0.10824 0.00104 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00250 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
7 Total 7.03077 0.07798 0.000 0.000 -0.078
8 1 4s 1.87174 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00501 0.000 -0.000 0.005
8 3 4py 1.39649 0.07788 0.000 0.000 -0.078
8 4 4pz 1.69986 0.02238 -0.005 -0.000 -0.022
8 5 4px 1.81115 0.02977 0.004 -0.000 0.029
8 6 4py 0.14429 0.00497 -0.000 -0.000 0.005
8 7 4pz 0.01405 0.00771 0.001 0.000 -0.008
8 8 4px -0.00350 0.01072 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00271 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01201 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01261 0.00242 0.000 -0.000 0.002
8 Total 7.03185 0.07886 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 90
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.456115 0.000000 0.000000
-3.228058 5.591160 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.456115 6.456115 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.8952
<dSpData1D:S at geom step 90
<sparsity:sparsity for geom step 90
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 91
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 90
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00341 } 6.00341
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1448.499 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.199674 -3933.201055 -3933.201055 0.000674 -4.713445 0.003577
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00346 } 6.00346
scf: 2 -3933.201045 -3933.201042 -3933.201042 0.000387 -4.712608 0.017012
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 3 -3933.201028 -3933.201056 -3933.201056 0.000376 -4.713357 0.000989
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00346 } 6.00346
scf: 4 -3933.201057 -3933.201057 -3933.201057 0.000015 -4.713332 0.000128
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 5 -3933.201057 -3933.201057 -3933.201057 0.000004 -4.713327 0.000126
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 6 -3933.201056 -3933.201057 -3933.201057 0.000007 -4.713320 0.000052
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 7 -3933.201057 -3933.201057 -3933.201057 0.000004 -4.713317 0.000020
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 8 -3933.201057 -3933.201057 -3933.201057 0.000001 -4.713317 0.000011
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 9 -3933.201057 -3933.201057 -3933.201057 0.000001 -4.713317 0.000004
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010894
max |H_out - H_in| (eV) : 0.0000041843
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.023455 -0.013543 0.000002
2 0.002339 -0.001346 -0.000151
3 -0.002785 -0.000451 0.003714
4 0.000510 0.001102 -0.004334
5 -0.002711 0.002844 -0.003332
6 -0.003789 0.000929 0.003279
7 -0.000706 -0.000962 0.004276
8 -0.001024 0.002603 -0.003772
----------------------------------------
Tot 0.015290 -0.008823 -0.000319
----------------------------------------
Max 0.023455
Res 0.006046 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.023455 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.09 -0.06 0.00 0.00 0.11
(Free)E + p*V (eV/cell) -3933.1984
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000024 0.000068 0.000001
0.000068 0.000054 0.000001
0.000000 0.000001 -0.000038
siesta: Pressure (static): 0.00399416 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000024 0.000068 0.000001
0.000068 0.000054 0.000001
0.000000 0.000001 -0.000038
siesta: Pressure (total): 0.00399416 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.25978 0.03198 -0.000 -0.000 0.032
1 2 4s 0.84653 0.04287 -0.000 -0.000 0.043
1 3 4py 0.21192 0.03217 -0.000 -0.000 0.032
1 4 4pz 0.21812 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21173 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11898 0.68297 0.008 -0.000 0.683
1 7 3dyz 1.01983 0.40994 -0.009 -0.000 0.410
1 8 3dz2 1.19271 0.93734 -0.000 -0.000 0.937
1 9 3dxz 1.01955 0.40986 0.009 -0.000 0.410
1 10 3dx2-y2 1.11894 0.68289 -0.008 -0.000 0.683
1 11 3dxy -0.15795 0.01801 -0.004 0.000 -0.018
1 12 3dyz -0.18208 0.00569 0.004 0.000 0.004
1 13 3dz2 -0.11291 0.02302 0.000 0.000 -0.023
1 14 3dxz -0.18192 0.00563 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15788 0.01796 0.004 -0.000 -0.018
1 Total 5.90581 3.23749 -0.000 -0.001 3.237
2 1 4s -0.26022 0.03198 -0.000 -0.000 0.032
2 2 4s 0.84715 0.04281 -0.000 -0.000 0.043
2 3 4py 0.21191 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21810 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21165 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11927 0.68311 0.008 -0.000 0.683
2 7 3dyz 1.01986 0.40967 -0.009 -0.000 0.410
2 8 3dz2 1.19302 0.93740 -0.000 -0.000 0.937
2 9 3dxz 1.01963 0.40986 0.009 -0.000 0.410
2 10 3dx2-y2 1.11886 0.68273 -0.008 -0.000 0.683
2 11 3dxy -0.15807 0.01806 -0.004 -0.000 -0.018
2 12 3dyz -0.18217 0.00567 0.004 -0.000 0.004
2 13 3dz2 -0.11316 0.02317 0.000 0.000 -0.023
2 14 3dxz -0.18189 0.00564 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15790 0.01801 0.004 -0.000 -0.018
2 Total 5.90606 3.23689 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81187 6.47439 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87179 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04354 0.00501 -0.000 0.000 0.005
3 3 4py 1.70808 0.00475 0.000 0.004 0.003
3 4 4pz 1.70017 0.02236 0.003 -0.004 -0.022
3 5 4px 1.49998 0.05143 -0.002 -0.000 -0.051
3 6 4py 0.03316 0.00684 0.000 -0.001 -0.007
3 7 4pz 0.01389 0.00770 -0.001 0.001 -0.008
3 8 4px 0.10727 0.00126 0.000 -0.000 0.001
3 9 4Pdxy 0.01227 0.00248 -0.000 0.000 0.002
3 10 4Pdyz 0.00888 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01200 0.00246 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01157 0.00264 -0.000 0.000 0.003
3 Total 7.03205 0.07898 0.000 -0.000 -0.079
4 1 4s 1.87157 0.01133 0.000 0.000 -0.011
4 2 4s 0.04365 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70573 0.00484 0.000 -0.004 0.003
4 4 4pz 1.69836 0.02183 0.003 0.004 -0.021
4 5 4px 1.49888 0.05060 -0.002 0.000 -0.051
4 6 4py 0.03451 0.00693 0.000 0.001 -0.007
4 7 4pz 0.01511 0.00785 -0.001 -0.001 -0.008
4 8 4px 0.10834 0.00100 0.000 0.000 0.001
4 9 4Pdxy 0.01235 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00203 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00267 -0.000 -0.000 0.003
4 Total 7.03056 0.07781 0.000 0.000 -0.078
5 1 4s 1.87165 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04359 0.00501 0.000 -0.000 0.005
5 3 4py 1.39576 0.07779 0.000 0.000 -0.078
5 4 4pz 1.69976 0.02225 -0.005 -0.000 -0.022
5 5 4px 1.81085 0.02984 0.004 -0.000 0.030
5 6 4py 0.14468 0.00490 -0.000 -0.000 0.005
5 7 4pz 0.01420 0.00774 0.001 0.000 -0.008
5 8 4px -0.00334 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00243 0.000 -0.000 0.002
5 Total 7.03145 0.07867 -0.001 0.000 -0.079
6 1 4s 1.87165 0.01137 0.000 -0.000 -0.011
6 2 4s 0.04359 0.00501 -0.000 0.000 0.005
6 3 4py 1.70776 0.00486 0.000 0.004 0.003
6 4 4pz 1.69976 0.02225 0.002 -0.004 -0.022
6 5 4px 1.49886 0.05127 -0.002 -0.000 -0.051
6 6 4py 0.03342 0.00689 0.000 -0.001 -0.007
6 7 4pz 0.01420 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10791 0.00115 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00891 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00265 -0.000 0.000 0.003
6 Total 7.03145 0.07867 0.000 -0.000 -0.079
7 1 4s 1.87157 0.01133 0.000 0.000 -0.011
7 2 4s 0.04365 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70599 0.00488 0.000 -0.004 0.003
7 4 4pz 1.69835 0.02183 0.003 0.004 -0.021
7 5 4px 1.49863 0.05069 -0.002 0.000 -0.051
7 6 4py 0.03439 0.00692 0.000 0.001 -0.007
7 7 4pz 0.01510 0.00785 -0.001 -0.001 -0.008
7 8 4px 0.10845 0.00099 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00253 -0.000 -0.000 0.003
7 10 4Pdyz 0.00891 0.00146 0.000 0.000 0.001
7 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.003
7 12 4Pdxz 0.00948 0.00203 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00267 -0.000 -0.000 0.003
7 Total 7.03057 0.07781 0.000 0.000 -0.078
8 1 4s 1.87179 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00501 0.000 -0.000 0.005
8 3 4py 1.39693 0.07796 0.000 0.000 -0.078
8 4 4pz 1.70017 0.02236 -0.005 -0.000 -0.022
8 5 4px 1.81115 0.02965 0.004 -0.000 0.029
8 6 4py 0.14401 0.00502 -0.000 -0.000 0.005
8 7 4pz 0.01388 0.00770 0.001 0.000 -0.008
8 8 4px -0.00359 0.01069 -0.001 0.000 -0.011
8 9 4Pdxy 0.01123 0.00271 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00229 -0.000 -0.000 0.002
8 11 4Pdz2 0.01200 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00858 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01261 0.00241 0.000 -0.000 0.002
8 Total 7.03205 0.07899 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 91
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.456358 0.000000 0.000000
-3.228179 5.591370 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.456358 6.456358 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.9767
<dSpData1D:S at geom step 91
<sparsity:sparsity for geom step 91
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 92
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 91
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00349 } 6.00349
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1448.390 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201769 -3933.201058 -3933.201058 0.000349 -4.713139 0.001849
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00346 } 6.00346
scf: 2 -3933.201029 -3933.201054 -3933.201054 0.000200 -4.713819 0.008802
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00346 } 6.00346
scf: 3 -3933.201074 -3933.201058 -3933.201058 0.000194 -4.713185 0.000513
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00346 } 6.00346
scf: 4 -3933.201058 -3933.201058 -3933.201058 0.000008 -4.713197 0.000065
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00346 } 6.00346
scf: 5 -3933.201058 -3933.201058 -3933.201058 0.000002 -4.713200 0.000065
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00346 } 6.00346
scf: 6 -3933.201058 -3933.201058 -3933.201058 0.000004 -4.713204 0.000027
spin moment: {S} , |S| = { -0.00074 -0.00129 6.00346 } 6.00346
scf: 7 -3933.201058 -3933.201058 -3933.201058 0.000002 -4.713205 0.000010
spin moment: {S} , |S| = { -0.00074 -0.00129 6.00346 } 6.00346
scf: 8 -3933.201058 -3933.201058 -3933.201058 0.000001 -4.713205 0.000006
spin moment: {S} , |S| = { -0.00074 -0.00129 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000005295
max |H_out - H_in| (eV) : 0.0000059657
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00074 -0.00129 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.018742 -0.010822 0.000002
2 0.003730 -0.002150 -0.000132
3 -0.001290 -0.001222 0.002514
4 -0.000025 -0.000036 -0.003362
5 -0.002672 0.002217 -0.003396
6 -0.003229 0.001208 0.003347
7 0.000013 0.000067 0.003310
8 0.000394 0.001698 -0.002566
----------------------------------------
Tot 0.015662 -0.009039 -0.000282
----------------------------------------
Max 0.018742
Res 0.004895 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.018742 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.09 -0.06 -0.00 -0.00 0.11
(Free)E + p*V (eV/cell) -3933.2002
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000020 0.000066 -0.000002
0.000066 0.000057 -0.000003
-0.000002 -0.000003 -0.000039
siesta: Pressure (static): 0.00128542 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000020 0.000066 -0.000002
0.000066 0.000057 -0.000003
-0.000002 -0.000003 -0.000039
siesta: Pressure (total): 0.00128542 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.25976 0.03197 -0.000 -0.000 0.032
1 2 4s 0.84653 0.04288 -0.000 -0.000 0.043
1 3 4py 0.21191 0.03217 -0.000 -0.000 0.032
1 4 4pz 0.21811 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21174 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11900 0.68299 0.008 -0.000 0.683
1 7 3dyz 1.01981 0.40988 -0.009 -0.000 0.410
1 8 3dz2 1.19271 0.93733 -0.000 -0.000 0.937
1 9 3dxz 1.01958 0.40992 0.009 -0.000 0.410
1 10 3dx2-y2 1.11892 0.68282 -0.008 -0.000 0.683
1 11 3dxy -0.15793 0.01800 -0.004 0.000 -0.018
1 12 3dyz -0.18207 0.00569 0.004 0.000 0.004
1 13 3dz2 -0.11291 0.02302 0.000 0.000 -0.023
1 14 3dxz -0.18191 0.00563 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15790 0.01796 0.004 -0.000 -0.018
1 Total 5.90584 3.23745 -0.000 -0.001 3.237
2 1 4s -0.26008 0.03197 -0.000 -0.000 0.032
2 2 4s 0.84699 0.04283 -0.000 -0.000 0.043
2 3 4py 0.21190 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21810 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21168 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11923 0.68311 0.008 -0.000 0.683
2 7 3dyz 1.01982 0.40966 -0.009 -0.000 0.410
2 8 3dz2 1.19294 0.93738 -0.000 -0.000 0.937
2 9 3dxz 1.01966 0.40993 0.009 -0.000 0.410
2 10 3dx2-y2 1.11885 0.68268 -0.008 -0.000 0.683
2 11 3dxy -0.15803 0.01804 -0.004 -0.000 -0.018
2 12 3dyz -0.18214 0.00567 0.004 -0.000 0.004
2 13 3dz2 -0.11310 0.02313 0.000 0.000 -0.023
2 14 3dxz -0.18189 0.00565 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15790 0.01799 0.004 -0.000 -0.018
2 Total 5.90602 3.23700 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81185 6.47445 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87176 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70800 0.00477 0.000 0.004 0.003
3 4 4pz 1.70001 0.02237 0.003 -0.004 -0.022
3 5 4px 1.49984 0.05137 -0.002 -0.000 -0.051
3 6 4py 0.03324 0.00685 0.000 -0.001 -0.007
3 7 4pz 0.01397 0.00770 -0.001 0.001 -0.008
3 8 4px 0.10738 0.00123 0.000 -0.000 0.001
3 9 4Pdxy 0.01227 0.00248 -0.000 0.000 0.002
3 10 4Pdyz 0.00888 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01200 0.00246 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01158 0.00264 -0.000 0.000 0.003
3 Total 7.03194 0.07892 0.000 -0.000 -0.079
4 1 4s 1.87159 0.01133 0.000 0.000 -0.011
4 2 4s 0.04365 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70583 0.00481 0.000 -0.004 0.003
4 4 4pz 1.69855 0.02184 0.003 0.004 -0.021
4 5 4px 1.49896 0.05066 -0.002 0.000 -0.051
4 6 4py 0.03443 0.00691 0.000 0.001 -0.007
4 7 4pz 0.01501 0.00784 -0.001 -0.001 -0.008
4 8 4px 0.10826 0.00101 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00250 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00267 -0.000 -0.000 0.003
4 Total 7.03067 0.07790 0.000 0.000 -0.078
5 1 4s 1.87165 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04359 0.00501 0.000 -0.000 0.005
5 3 4py 1.39579 0.07779 0.000 0.000 -0.078
5 4 4pz 1.69977 0.02225 -0.005 -0.000 -0.022
5 5 4px 1.81083 0.02983 0.004 -0.000 0.030
5 6 4py 0.14467 0.00491 -0.000 -0.000 0.005
5 7 4pz 0.01420 0.00774 0.001 0.000 -0.008
5 8 4px -0.00333 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00243 0.000 -0.000 0.002
5 Total 7.03146 0.07868 -0.001 0.000 -0.079
6 1 4s 1.87165 0.01137 0.000 -0.000 -0.011
6 2 4s 0.04359 0.00501 -0.000 0.000 0.005
6 3 4py 1.70768 0.00484 0.000 0.004 0.003
6 4 4pz 1.69976 0.02225 0.002 -0.004 -0.022
6 5 4px 1.49896 0.05126 -0.002 -0.000 -0.051
6 6 4py 0.03346 0.00689 0.000 -0.001 -0.007
6 7 4pz 0.01420 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10787 0.00116 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00265 -0.000 0.000 0.003
6 Total 7.03146 0.07868 0.000 -0.000 -0.079
7 1 4s 1.87159 0.01133 0.000 0.000 -0.011
7 2 4s 0.04365 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70602 0.00485 0.000 -0.004 0.003
7 4 4pz 1.69855 0.02185 0.003 0.004 -0.021
7 5 4px 1.49878 0.05074 -0.002 0.000 -0.051
7 6 4py 0.03435 0.00691 0.000 0.001 -0.007
7 7 4pz 0.01501 0.00784 -0.001 -0.001 -0.008
7 8 4px 0.10834 0.00102 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00250 0.000 0.000 0.003
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00267 -0.000 -0.000 0.003
7 Total 7.03067 0.07790 0.000 0.000 -0.078
8 1 4s 1.87176 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00501 0.000 -0.000 0.005
8 3 4py 1.39670 0.07792 0.000 0.000 -0.078
8 4 4pz 1.70001 0.02237 -0.005 -0.000 -0.022
8 5 4px 1.81115 0.02971 0.004 -0.000 0.029
8 6 4py 0.14416 0.00500 -0.000 -0.000 0.005
8 7 4pz 0.01397 0.00770 0.001 0.000 -0.008
8 8 4px -0.00354 0.01071 -0.001 0.000 -0.011
8 9 4Pdxy 0.01123 0.00271 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00229 -0.000 -0.000 0.002
8 11 4Pdz2 0.01200 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00859 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01261 0.00241 0.000 -0.000 0.002
8 Total 7.03195 0.07892 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
cgvc: Finished line minimization 9. Mean atomic displacement = 0.0018
====================================
Begin CG opt. move = 92
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.455666 0.000000 0.000000
-3.227833 5.590771 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.455666 6.455666 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.7446
<dSpData1D:S at geom step 92
<sparsity:sparsity for geom step 92
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 93
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 92
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00339 } 6.00339
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1448.700 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.199297 -3933.201087 -3933.201087 0.000443 -4.713027 0.002259
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 2 -3933.201121 -3933.201082 -3933.201082 0.000266 -4.712178 0.012825
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00346 } 6.00346
scf: 3 -3933.201043 -3933.201087 -3933.201087 0.000260 -4.712943 0.000576
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00346 } 6.00346
scf: 4 -3933.201088 -3933.201087 -3933.201087 0.000012 -4.712912 0.000154
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00346 } 6.00346
scf: 5 -3933.201088 -3933.201087 -3933.201087 0.000004 -4.712906 0.000109
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00346 } 6.00346
scf: 6 -3933.201087 -3933.201087 -3933.201087 0.000009 -4.712893 0.000044
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00346 } 6.00346
scf: 7 -3933.201087 -3933.201087 -3933.201087 0.000003 -4.712890 0.000027
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00346 } 6.00346
scf: 8 -3933.201087 -3933.201087 -3933.201087 0.000002 -4.712889 0.000011
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00346 } 6.00346
scf: 9 -3933.201087 -3933.201087 -3933.201087 0.000001 -4.712889 0.000005
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007233
max |H_out - H_in| (eV) : 0.0000054583
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00075 -0.00129 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.008908 -0.005144 0.000002
2 -0.000820 0.000479 -0.000210
3 -0.000716 -0.000777 0.002381
4 0.002638 -0.000154 -0.003320
5 -0.000990 0.001928 -0.002010
6 -0.002125 -0.000103 0.001937
7 0.001444 -0.002166 0.003242
8 0.000286 0.000962 -0.002459
----------------------------------------
Tot 0.008626 -0.004976 -0.000437
----------------------------------------
Max 0.008908
Res 0.002684 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.008908 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.08 -0.06 0.00 0.00 0.10
(Free)E + p*V (eV/cell) -3933.1974
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000025 0.000065 0.000002
0.000065 0.000050 0.000003
0.000002 0.000003 -0.000036
siesta: Pressure (static): 0.00545590 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000025 0.000065 0.000002
0.000065 0.000050 0.000003
0.000002 0.000003 -0.000036
siesta: Pressure (total): 0.00545590 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.25995 0.03200 -0.000 -0.000 0.032
1 2 4s 0.84669 0.04284 -0.000 -0.000 0.043
1 3 4py 0.21190 0.03216 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21174 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11902 0.68298 0.008 -0.000 0.683
1 7 3dyz 1.01982 0.40990 -0.009 -0.000 0.410
1 8 3dz2 1.19277 0.93736 -0.000 -0.000 0.937
1 9 3dxz 1.01958 0.40983 0.009 -0.000 0.410
1 10 3dx2-y2 1.11894 0.68296 -0.008 -0.000 0.683
1 11 3dxy -0.15794 0.01800 -0.004 0.000 -0.018
1 12 3dyz -0.18208 0.00568 0.004 0.000 0.004
1 13 3dz2 -0.11296 0.02305 0.000 0.000 -0.023
1 14 3dxz -0.18197 0.00563 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15790 0.01800 0.004 -0.000 -0.018
1 Total 5.90581 3.23745 -0.000 -0.001 3.237
2 1 4s -0.26038 0.03200 -0.000 -0.000 0.032
2 2 4s 0.84730 0.04278 -0.000 -0.000 0.043
2 3 4py 0.21188 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21811 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21166 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11923 0.68310 0.008 -0.000 0.683
2 7 3dyz 1.01986 0.40970 -0.009 -0.000 0.410
2 8 3dz2 1.19308 0.93742 -0.000 -0.000 0.937
2 9 3dxz 1.01965 0.40976 0.009 -0.000 0.410
2 10 3dx2-y2 1.11893 0.68283 -0.008 -0.000 0.683
2 11 3dxy -0.15807 0.01808 -0.004 -0.000 -0.018
2 12 3dyz -0.18218 0.00566 0.004 -0.000 0.004
2 13 3dz2 -0.11320 0.02319 0.000 0.000 -0.023
2 14 3dxz -0.18193 0.00564 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15790 0.01802 0.004 -0.000 -0.018
2 Total 5.90605 3.23686 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81186 6.47430 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87176 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70792 0.00478 0.000 0.004 0.003
3 4 4pz 1.69988 0.02234 0.003 -0.004 -0.022
3 5 4px 1.49970 0.05131 -0.002 -0.000 -0.051
3 6 4py 0.03328 0.00685 0.000 -0.001 -0.007
3 7 4pz 0.01406 0.00771 -0.001 0.001 -0.008
3 8 4px 0.10747 0.00121 0.000 -0.000 0.001
3 9 4Pdxy 0.01228 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00889 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00246 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01159 0.00264 -0.000 0.000 0.003
3 Total 7.03184 0.07885 0.000 -0.000 -0.079
4 1 4s 1.87160 0.01133 0.000 0.000 -0.011
4 2 4s 0.04363 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70606 0.00483 0.000 -0.004 0.003
4 4 4pz 1.69847 0.02188 0.003 0.004 -0.021
4 5 4px 1.49893 0.05064 -0.002 0.000 -0.051
4 6 4py 0.03432 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01501 0.00784 -0.001 -0.001 -0.008
4 8 4px 0.10828 0.00100 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.003
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00267 -0.000 -0.000 0.003
4 Total 7.03071 0.07789 0.000 0.000 -0.078
5 1 4s 1.87168 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00501 0.000 -0.000 0.005
5 3 4py 1.39605 0.07780 0.000 0.000 -0.078
5 4 4pz 1.69989 0.02219 -0.005 -0.000 -0.022
5 5 4px 1.81071 0.02975 0.004 -0.000 0.029
5 6 4py 0.14452 0.00493 -0.000 -0.000 0.005
5 7 4pz 0.01415 0.00774 0.001 0.000 -0.008
5 8 4px -0.00334 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00243 0.000 -0.000 0.002
5 Total 7.03152 0.07869 -0.001 0.000 -0.079
6 1 4s 1.87168 0.01137 0.000 -0.000 -0.011
6 2 4s 0.04358 0.00501 -0.000 0.000 0.005
6 3 4py 1.70759 0.00480 0.000 0.004 0.003
6 4 4pz 1.69988 0.02219 0.003 -0.004 -0.022
6 5 4px 1.49919 0.05126 -0.002 -0.000 -0.051
6 6 4py 0.03344 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01415 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10774 0.00117 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00265 -0.000 0.000 0.003
6 Total 7.03152 0.07869 0.000 -0.000 -0.079
7 1 4s 1.87160 0.01133 0.000 0.000 -0.011
7 2 4s 0.04363 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70605 0.00487 0.000 -0.004 0.003
7 4 4pz 1.69846 0.02189 0.003 0.004 -0.021
7 5 4px 1.49895 0.05072 -0.002 0.000 -0.051
7 6 4py 0.03434 0.00693 0.000 0.001 -0.007
7 7 4pz 0.01501 0.00784 -0.001 -0.001 -0.008
7 8 4px 0.10825 0.00102 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
7 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.003
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00267 -0.000 -0.000 0.003
7 Total 7.03071 0.07789 0.000 0.000 -0.078
8 1 4s 1.87176 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00501 0.000 -0.000 0.005
8 3 4py 1.39657 0.07789 0.000 0.000 -0.078
8 4 4pz 1.69988 0.02234 -0.005 -0.000 -0.022
8 5 4px 1.81106 0.02975 0.004 -0.000 0.029
8 6 4py 0.14423 0.00497 -0.000 -0.000 0.005
8 7 4pz 0.01405 0.00771 0.001 0.000 -0.008
8 8 4px -0.00349 0.01071 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00271 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01201 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01262 0.00242 0.000 -0.000 0.002
8 Total 7.03184 0.07885 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 93
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454974 0.000000 0.000000
-3.227487 5.590172 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454974 6.454974 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.5125
<dSpData1D:S at geom step 93
<sparsity:sparsity for geom step 93
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 94
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 93
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00339 } 6.00339
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.011 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.199302 -3933.201098 -3933.201098 0.001077 -4.712218 0.002271
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 2 -3933.201132 -3933.201093 -3933.201093 0.000267 -4.711368 0.012886
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 3 -3933.201054 -3933.201098 -3933.201098 0.000261 -4.712133 0.000576
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 4 -3933.201099 -3933.201098 -3933.201098 0.000012 -4.712102 0.000155
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 5 -3933.201099 -3933.201098 -3933.201098 0.000004 -4.712096 0.000111
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 6 -3933.201098 -3933.201098 -3933.201098 0.000009 -4.712083 0.000045
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 7 -3933.201098 -3933.201098 -3933.201098 0.000003 -4.712081 0.000028
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 8 -3933.201098 -3933.201098 -3933.201098 0.000002 -4.712079 0.000011
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
scf: 9 -3933.201098 -3933.201098 -3933.201098 0.000001 -4.712079 0.000005
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007309
max |H_out - H_in| (eV) : 0.0000054604
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.000613 -0.000355 0.000001
2 -0.006434 0.003723 -0.000265
3 -0.000140 -0.000337 0.002244
4 0.005297 -0.000273 -0.003281
5 0.000692 0.001642 -0.000623
6 -0.001023 -0.001416 0.000525
7 0.002874 -0.004394 0.003176
8 0.000184 0.000228 -0.002349
----------------------------------------
Tot 0.002063 -0.001184 -0.000572
----------------------------------------
Max 0.006434
Res 0.002500 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.006434 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.07 -0.05 0.01 0.01 0.10
(Free)E + p*V (eV/cell) -3933.1948
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000029 0.000063 0.000005
0.000063 0.000044 0.000009
0.000005 0.000009 -0.000032
siesta: Pressure (static): 0.00926660 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000029 0.000063 0.000005
0.000063 0.000044 0.000009
0.000005 0.000009 -0.000032
siesta: Pressure (total): 0.00926660 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26015 0.03204 -0.000 -0.000 0.032
1 2 4s 0.84686 0.04281 -0.000 -0.000 0.043
1 3 4py 0.21189 0.03216 -0.000 -0.000 0.032
1 4 4pz 0.21815 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21174 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11903 0.68298 0.008 -0.000 0.683
1 7 3dyz 1.01984 0.40993 -0.009 -0.000 0.410
1 8 3dz2 1.19283 0.93739 -0.000 -0.000 0.937
1 9 3dxz 1.01957 0.40973 0.009 -0.000 0.410
1 10 3dx2-y2 1.11897 0.68310 -0.008 -0.000 0.683
1 11 3dxy -0.15796 0.01801 -0.004 0.000 -0.018
1 12 3dyz -0.18208 0.00566 0.004 0.000 0.004
1 13 3dz2 -0.11300 0.02307 0.000 0.000 -0.023
1 14 3dxz -0.18202 0.00562 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15789 0.01803 0.004 -0.000 -0.018
1 Total 5.90578 3.23744 -0.000 -0.001 3.237
2 1 4s -0.26068 0.03204 -0.000 -0.000 0.032
2 2 4s 0.84761 0.04273 -0.000 -0.000 0.043
2 3 4py 0.21186 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21813 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21165 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11923 0.68308 0.008 -0.000 0.683
2 7 3dyz 1.01990 0.40974 -0.009 -0.000 0.410
2 8 3dz2 1.19321 0.93746 -0.000 -0.000 0.937
2 9 3dxz 1.01963 0.40958 0.009 -0.000 0.409
2 10 3dx2-y2 1.11901 0.68298 -0.008 -0.000 0.683
2 11 3dxy -0.15811 0.01812 -0.004 -0.000 -0.018
2 12 3dyz -0.18221 0.00565 0.004 0.000 0.004
2 13 3dz2 -0.11330 0.02326 0.000 0.000 -0.023
2 14 3dxz -0.18196 0.00563 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15790 0.01805 0.004 -0.000 -0.018
2 Total 5.90608 3.23671 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81186 6.47415 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87176 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70785 0.00479 0.000 0.004 0.003
3 4 4pz 1.69974 0.02231 0.003 -0.004 -0.022
3 5 4px 1.49956 0.05125 -0.002 -0.000 -0.051
3 6 4py 0.03331 0.00685 0.000 -0.001 -0.007
3 7 4pz 0.01414 0.00772 -0.001 0.001 -0.008
3 8 4px 0.10757 0.00118 0.000 -0.000 0.001
3 9 4Pdxy 0.01229 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00889 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
3 Total 7.03173 0.07878 0.000 -0.000 -0.079
4 1 4s 1.87161 0.01133 0.000 0.000 -0.011
4 2 4s 0.04362 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70629 0.00484 0.000 -0.004 0.003
4 4 4pz 1.69838 0.02192 0.003 0.004 -0.021
4 5 4px 1.49890 0.05061 -0.002 0.000 -0.051
4 6 4py 0.03420 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01501 0.00783 -0.001 -0.001 -0.008
4 8 4px 0.10829 0.00099 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.003
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00266 -0.000 -0.000 0.003
4 Total 7.03074 0.07787 0.000 0.000 -0.078
5 1 4s 1.87171 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00501 0.000 -0.000 0.005
5 3 4py 1.39630 0.07781 0.000 0.000 -0.078
5 4 4pz 1.70001 0.02213 -0.005 -0.000 -0.022
5 5 4px 1.81060 0.02967 0.004 -0.000 0.029
5 6 4py 0.14438 0.00494 -0.000 -0.000 0.005
5 7 4pz 0.01410 0.00774 0.001 0.000 -0.008
5 8 4px -0.00335 0.01072 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01201 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
5 Total 7.03159 0.07869 -0.001 0.000 -0.079
6 1 4s 1.87171 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04356 0.00501 -0.000 0.000 0.005
6 3 4py 1.70750 0.00475 0.000 0.004 0.003
6 4 4pz 1.70000 0.02213 0.003 -0.004 -0.022
6 5 4px 1.49942 0.05126 -0.002 -0.000 -0.051
6 6 4py 0.03342 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01410 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10761 0.00118 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01201 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00264 -0.000 0.000 0.003
6 Total 7.03159 0.07870 0.000 -0.000 -0.079
7 1 4s 1.87161 0.01133 0.000 0.000 -0.011
7 2 4s 0.04362 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70609 0.00489 0.000 -0.004 0.003
7 4 4pz 1.69838 0.02193 0.003 0.004 -0.021
7 5 4px 1.49912 0.05069 -0.002 0.000 -0.051
7 6 4py 0.03433 0.00694 0.000 0.001 -0.007
7 7 4pz 0.01501 0.00783 -0.001 -0.001 -0.008
7 8 4px 0.10816 0.00103 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
7 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.003
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00267 -0.000 -0.000 0.003
7 Total 7.03075 0.07788 0.000 0.000 -0.078
8 1 4s 1.87176 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00501 0.000 -0.000 0.005
8 3 4py 1.39645 0.07785 0.000 0.000 -0.078
8 4 4pz 1.69974 0.02232 -0.005 -0.000 -0.022
8 5 4px 1.81098 0.02979 0.004 -0.000 0.029
8 6 4py 0.14430 0.00495 -0.000 -0.000 0.005
8 7 4pz 0.01414 0.00772 0.001 0.000 -0.008
8 8 4px -0.00343 0.01072 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00271 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01263 0.00242 0.000 -0.000 0.002
8 Total 7.03174 0.07878 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 94
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454974 0.000000 0.000000
-3.227487 5.590172 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454974 6.454974 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.5126
<dSpData1D:S at geom step 94
<sparsity:sparsity for geom step 94
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 95
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 94
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00075 -0.00130 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.011 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201099 -3933.201098 -3933.201098 0.000001 -4.712080 0.000006
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000011175
max |H_out - H_in| (eV) : 0.0000060656
SCF cycle converged after 1 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.000613 -0.000356 0.000001
2 -0.006431 0.003721 -0.000265
3 -0.000140 -0.000338 0.002244
4 0.005295 -0.000275 -0.003282
5 0.000690 0.001642 -0.000624
6 -0.001023 -0.001414 0.000526
7 0.002875 -0.004392 0.003177
8 0.000184 0.000228 -0.002349
----------------------------------------
Tot 0.002063 -0.001185 -0.000572
----------------------------------------
Max 0.006431
Res 0.002500 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.006431 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.07 -0.05 0.01 0.01 0.10
(Free)E + p*V (eV/cell) -3933.1948
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000029 0.000063 0.000005
0.000063 0.000044 0.000009
0.000005 0.000009 -0.000032
siesta: Pressure (static): 0.00926432 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000029 0.000063 0.000005
0.000063 0.000044 0.000009
0.000005 0.000009 -0.000032
siesta: Pressure (total): 0.00926432 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26015 0.03204 -0.000 -0.000 0.032
1 2 4s 0.84686 0.04281 -0.000 -0.000 0.043
1 3 4py 0.21189 0.03216 -0.000 -0.000 0.032
1 4 4pz 0.21815 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21174 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11903 0.68298 0.008 -0.000 0.683
1 7 3dyz 1.01984 0.40993 -0.009 -0.000 0.410
1 8 3dz2 1.19283 0.93739 -0.000 -0.000 0.937
1 9 3dxz 1.01957 0.40973 0.009 -0.000 0.410
1 10 3dx2-y2 1.11897 0.68310 -0.008 -0.000 0.683
1 11 3dxy -0.15796 0.01801 -0.004 0.000 -0.018
1 12 3dyz -0.18208 0.00566 0.004 0.000 0.004
1 13 3dz2 -0.11300 0.02307 0.000 0.000 -0.023
1 14 3dxz -0.18202 0.00562 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15789 0.01803 0.004 -0.000 -0.018
1 Total 5.90578 3.23744 -0.000 -0.001 3.237
2 1 4s -0.26068 0.03204 -0.000 -0.000 0.032
2 2 4s 0.84761 0.04273 -0.000 -0.000 0.043
2 3 4py 0.21186 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21813 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21165 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11923 0.68308 0.008 -0.000 0.683
2 7 3dyz 1.01990 0.40974 -0.009 -0.000 0.410
2 8 3dz2 1.19321 0.93746 -0.000 -0.000 0.937
2 9 3dxz 1.01964 0.40958 0.009 -0.000 0.409
2 10 3dx2-y2 1.11902 0.68298 -0.008 -0.000 0.683
2 11 3dxy -0.15811 0.01812 -0.004 -0.000 -0.018
2 12 3dyz -0.18221 0.00565 0.004 0.000 0.004
2 13 3dz2 -0.11330 0.02325 0.000 0.000 -0.023
2 14 3dxz -0.18196 0.00563 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15790 0.01805 0.004 -0.000 -0.018
2 Total 5.90608 3.23671 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81186 6.47415 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87176 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70785 0.00479 0.000 0.004 0.003
3 4 4pz 1.69974 0.02231 0.003 -0.004 -0.022
3 5 4px 1.49956 0.05125 -0.002 -0.000 -0.051
3 6 4py 0.03331 0.00685 0.000 -0.001 -0.007
3 7 4pz 0.01414 0.00772 -0.001 0.001 -0.008
3 8 4px 0.10757 0.00118 0.000 -0.000 0.001
3 9 4Pdxy 0.01229 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00889 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
3 Total 7.03173 0.07878 0.000 -0.000 -0.079
4 1 4s 1.87161 0.01133 0.000 0.000 -0.011
4 2 4s 0.04362 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70629 0.00484 0.000 -0.004 0.003
4 4 4pz 1.69838 0.02192 0.003 0.004 -0.021
4 5 4px 1.49890 0.05061 -0.002 0.000 -0.051
4 6 4py 0.03420 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01501 0.00783 -0.001 -0.001 -0.008
4 8 4px 0.10829 0.00099 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.003
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00266 -0.000 -0.000 0.003
4 Total 7.03074 0.07787 0.000 0.000 -0.078
5 1 4s 1.87171 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00501 0.000 -0.000 0.005
5 3 4py 1.39630 0.07781 0.000 0.000 -0.078
5 4 4pz 1.70001 0.02213 -0.005 -0.000 -0.022
5 5 4px 1.81060 0.02967 0.004 -0.000 0.029
5 6 4py 0.14438 0.00494 -0.000 -0.000 0.005
5 7 4pz 0.01410 0.00774 0.001 0.000 -0.008
5 8 4px -0.00335 0.01072 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01201 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
5 Total 7.03159 0.07869 -0.001 0.000 -0.079
6 1 4s 1.87171 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04356 0.00501 -0.000 0.000 0.005
6 3 4py 1.70750 0.00475 0.000 0.004 0.003
6 4 4pz 1.70000 0.02213 0.003 -0.004 -0.022
6 5 4px 1.49942 0.05126 -0.002 -0.000 -0.051
6 6 4py 0.03342 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01410 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10761 0.00118 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01201 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00264 -0.000 0.000 0.003
6 Total 7.03159 0.07870 0.000 -0.000 -0.079
7 1 4s 1.87161 0.01133 0.000 0.000 -0.011
7 2 4s 0.04362 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70609 0.00489 0.000 -0.004 0.003
7 4 4pz 1.69838 0.02193 0.003 0.004 -0.021
7 5 4px 1.49912 0.05069 -0.002 0.000 -0.051
7 6 4py 0.03433 0.00694 0.000 0.001 -0.007
7 7 4pz 0.01501 0.00783 -0.001 -0.001 -0.008
7 8 4px 0.10816 0.00103 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
7 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.003
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00267 -0.000 -0.000 0.003
7 Total 7.03075 0.07788 0.000 0.000 -0.078
8 1 4s 1.87176 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00501 0.000 -0.000 0.005
8 3 4py 1.39645 0.07785 0.000 0.000 -0.078
8 4 4pz 1.69974 0.02232 -0.005 -0.000 -0.022
8 5 4px 1.81098 0.02979 0.004 -0.000 0.029
8 6 4py 0.14430 0.00495 -0.000 -0.000 0.005
8 7 4pz 0.01414 0.00772 0.001 0.000 -0.008
8 8 4px -0.00343 0.01072 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00271 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01263 0.00242 0.000 -0.000 0.002
8 Total 7.03174 0.07878 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
cgvc: Finished line minimization 10. Mean atomic displacement = 0.0018
====================================
Begin CG opt. move = 95
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454212 0.000000 0.000000
-3.227106 5.589511 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454212 6.454212 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.2567
<dSpData1D:S at geom step 95
<sparsity:sparsity for geom step 95
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 96
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 95
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00075 -0.00131 6.00338 } 6.00338
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.353 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.199091 -3933.201089 -3933.201089 0.000978 -4.711325 0.008596
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00346 } 6.00346
scf: 2 -3933.200806 -3933.200989 -3933.200989 0.001077 -4.710693 0.046445
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00345 } 6.00345
scf: 3 -3933.201061 -3933.201098 -3933.201098 0.001014 -4.711298 0.001812
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00346 } 6.00346
scf: 4 -3933.201099 -3933.201099 -3933.201099 0.000033 -4.711283 0.000221
spin moment: {S} , |S| = { -0.00076 -0.00131 6.00345 } 6.00346
scf: 5 -3933.201099 -3933.201099 -3933.201099 0.000006 -4.711272 0.000188
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00345 } 6.00346
scf: 6 -3933.201098 -3933.201099 -3933.201099 0.000013 -4.711257 0.000082
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00345 } 6.00346
scf: 7 -3933.201099 -3933.201099 -3933.201099 0.000003 -4.711252 0.000060
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00345 } 6.00346
scf: 8 -3933.201099 -3933.201099 -3933.201099 0.000004 -4.711249 0.000028
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00345 } 6.00346
scf: 9 -3933.201099 -3933.201099 -3933.201099 0.000001 -4.711248 0.000014
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00345 } 6.00346
scf: 10 -3933.201099 -3933.201099 -3933.201099 0.000000 -4.711248 0.000009
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00345 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000003185
max |H_out - H_in| (eV) : 0.0000092316
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00345 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.007922 0.004572 0.000009
2 0.013072 -0.007529 -0.000580
3 0.002077 -0.000288 0.000088
4 -0.002218 0.001269 0.001547
5 -0.000257 0.001935 -0.001912
6 -0.001692 -0.000737 0.001706
7 -0.002229 0.001401 -0.001766
8 0.001208 -0.001783 -0.000308
----------------------------------------
Tot 0.002038 -0.001160 -0.001216
----------------------------------------
Max 0.013072
Res 0.003838 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.013072 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.05 -0.05 0.01 0.00 0.09
(Free)E + p*V (eV/cell) -3933.1917
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000031 0.000056 0.000003
0.000056 0.000033 0.000005
0.000003 0.000005 -0.000028
siesta: Pressure (static): 0.01384693 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000031 0.000056 0.000003
0.000056 0.000033 0.000005
0.000003 0.000005 -0.000028
siesta: Pressure (total): 0.01384693 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26079 0.03208 -0.000 -0.000 0.032
1 2 4s 0.84763 0.04271 -0.000 -0.000 0.043
1 3 4py 0.21179 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21816 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21173 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11913 0.68303 0.008 -0.000 0.683
1 7 3dyz 1.01987 0.40977 -0.009 -0.000 0.410
1 8 3dz2 1.19320 0.93748 -0.000 -0.000 0.937
1 9 3dxz 1.01965 0.40954 0.009 -0.000 0.409
1 10 3dx2-y2 1.11911 0.68319 -0.008 -0.000 0.683
1 11 3dxy -0.15803 0.01808 -0.004 0.000 -0.018
1 12 3dyz -0.18215 0.00564 0.004 0.000 0.004
1 13 3dz2 -0.11329 0.02325 0.000 0.000 -0.023
1 14 3dxz -0.18206 0.00563 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15796 0.01810 0.004 0.000 -0.018
1 Total 5.90599 3.23687 -0.000 -0.001 3.237
2 1 4s -0.26059 0.03207 -0.000 -0.000 0.032
2 2 4s 0.84735 0.04274 -0.000 -0.000 0.043
2 3 4py 0.21180 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21817 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21176 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11912 0.68306 0.008 -0.000 0.683
2 7 3dyz 1.01975 0.40978 -0.009 -0.000 0.410
2 8 3dz2 1.19307 0.93745 -0.000 -0.000 0.937
2 9 3dxz 1.01972 0.40965 0.009 -0.000 0.410
2 10 3dx2-y2 1.11902 0.68316 -0.008 -0.000 0.683
2 11 3dxy -0.15800 0.01805 -0.004 0.000 -0.018
2 12 3dyz -0.18209 0.00564 0.004 0.000 0.004
2 13 3dz2 -0.11318 0.02319 0.000 0.000 -0.023
2 14 3dxz -0.18210 0.00562 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15792 0.01809 0.004 0.000 -0.018
2 Total 5.90588 3.23712 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81187 6.47399 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87172 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00500 -0.000 0.000 0.005
3 3 4py 1.70724 0.00475 0.000 0.004 0.003
3 4 4pz 1.69959 0.02215 0.003 -0.004 -0.022
3 5 4px 1.49956 0.05108 -0.002 -0.000 -0.051
3 6 4py 0.03356 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01429 0.00775 -0.001 0.001 -0.008
3 8 4px 0.10765 0.00114 0.000 -0.000 0.001
3 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00265 -0.000 0.000 0.003
3 Total 7.03148 0.07857 0.000 -0.000 -0.079
4 1 4s 1.87171 0.01134 0.000 0.000 -0.011
4 2 4s 0.04357 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70670 0.00480 0.000 -0.004 0.003
4 4 4pz 1.69885 0.02206 0.003 0.004 -0.021
4 5 4px 1.49978 0.05077 -0.002 0.000 -0.051
4 6 4py 0.03394 0.00689 0.000 0.001 -0.007
4 7 4pz 0.01468 0.00779 -0.001 -0.001 -0.008
4 8 4px 0.10771 0.00108 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
4 Total 7.03128 0.07814 0.000 0.000 -0.078
5 1 4s 1.87169 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04357 0.00500 0.000 -0.000 0.005
5 3 4py 1.39595 0.07773 0.000 0.000 -0.078
5 4 4pz 1.69959 0.02210 -0.005 -0.000 -0.022
5 5 4px 1.81039 0.02978 0.004 -0.000 0.029
5 6 4py 0.14461 0.00489 -0.000 -0.000 0.005
5 7 4pz 0.01433 0.00777 0.001 0.000 -0.008
5 8 4px -0.00318 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01203 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
5 Total 7.03130 0.07855 -0.001 0.000 -0.079
6 1 4s 1.87170 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04357 0.00500 -0.000 0.000 0.005
6 3 4py 1.70712 0.00475 0.000 0.004 0.003
6 4 4pz 1.69958 0.02211 0.003 -0.004 -0.022
6 5 4px 1.49926 0.05109 -0.002 -0.000 -0.051
6 6 4py 0.03362 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01433 0.00776 -0.001 0.001 -0.008
6 8 4px 0.10779 0.00112 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
6 Total 7.03131 0.07856 0.000 -0.000 -0.079
7 1 4s 1.87172 0.01134 0.000 0.000 -0.011
7 2 4s 0.04357 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70689 0.00481 0.000 -0.004 0.003
7 4 4pz 1.69884 0.02207 0.003 0.004 -0.021
7 5 4px 1.49963 0.05078 -0.002 0.000 -0.051
7 6 4py 0.03383 0.00687 0.000 0.001 -0.007
7 7 4pz 0.01467 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10780 0.00107 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00946 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00265 -0.000 -0.000 0.003
7 Total 7.03128 0.07815 0.000 0.000 -0.078
8 1 4s 1.87173 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39625 0.07775 0.000 0.000 -0.078
8 4 4pz 1.69959 0.02216 -0.005 -0.000 -0.022
8 5 4px 1.81059 0.02978 0.004 -0.000 0.029
8 6 4py 0.14448 0.00491 -0.000 -0.000 0.005
8 7 4pz 0.01429 0.00775 0.001 0.000 -0.008
8 8 4px -0.00329 0.01074 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
8 Total 7.03149 0.07858 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 96
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454609 0.000000 0.000000
-3.227304 5.589855 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454609 6.454609 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.3899
<dSpData1D:S at geom step 96
<sparsity:sparsity for geom step 96
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 97
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 96
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00350 } 6.00350
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.175 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202131 -3933.201103 -3933.201103 0.000509 -4.711616 0.004476
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00346 } 6.00346
scf: 2 -3933.200982 -3933.201076 -3933.201076 0.000566 -4.712205 0.024383
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00346 } 6.00346
scf: 3 -3933.201134 -3933.201106 -3933.201106 0.000533 -4.711630 0.000945
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00346 } 6.00346
scf: 4 -3933.201106 -3933.201106 -3933.201106 0.000017 -4.711638 0.000110
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00346 } 6.00346
scf: 5 -3933.201106 -3933.201106 -3933.201106 0.000003 -4.711644 0.000098
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00346 } 6.00346
scf: 6 -3933.201106 -3933.201106 -3933.201106 0.000006 -4.711652 0.000043
spin moment: {S} , |S| = { -0.00076 -0.00132 6.00346 } 6.00346
scf: 7 -3933.201106 -3933.201106 -3933.201106 0.000002 -4.711654 0.000031
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
scf: 8 -3933.201106 -3933.201106 -3933.201106 0.000002 -4.711656 0.000015
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
scf: 9 -3933.201106 -3933.201106 -3933.201106 0.000001 -4.711656 0.000007
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000006934
max |H_out - H_in| (eV) : 0.0000068043
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.003515 0.002027 0.000005
2 0.003142 -0.001801 -0.000422
3 0.000920 -0.000316 0.001213
4 0.001688 0.000462 -0.000963
5 0.000238 0.001781 -0.001241
6 -0.001343 -0.001091 0.001090
7 0.000427 -0.001607 0.000803
8 0.000676 -0.000732 -0.001372
----------------------------------------
Tot 0.002233 -0.001276 -0.000887
----------------------------------------
Max 0.003515
Res 0.001463 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.003515 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.06 -0.05 0.01 0.01 0.10
(Free)E + p*V (eV/cell) -3933.1934
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000030 0.000060 0.000004
0.000060 0.000039 0.000007
0.000004 0.000007 -0.000030
siesta: Pressure (static): 0.01139152 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000030 0.000060 0.000004
0.000060 0.000039 0.000007
0.000004 0.000007 -0.000030
siesta: Pressure (total): 0.01139152 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26046 0.03205 -0.000 -0.000 0.032
1 2 4s 0.84722 0.04276 -0.000 -0.000 0.043
1 3 4py 0.21184 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21816 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21173 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.11908 0.68300 0.008 -0.000 0.683
1 7 3dyz 1.01985 0.40985 -0.009 -0.000 0.410
1 8 3dz2 1.19301 0.93743 -0.000 -0.000 0.937
1 9 3dxz 1.01961 0.40964 0.009 -0.000 0.410
1 10 3dx2-y2 1.11903 0.68314 -0.008 -0.000 0.683
1 11 3dxy -0.15799 0.01804 -0.004 0.000 -0.018
1 12 3dyz -0.18212 0.00565 0.004 0.000 0.004
1 13 3dz2 -0.11314 0.02316 0.000 0.000 -0.023
1 14 3dxz -0.18204 0.00563 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15792 0.01806 0.004 -0.000 -0.018
1 Total 5.90588 3.23716 -0.000 -0.001 3.237
2 1 4s -0.26064 0.03205 -0.000 -0.000 0.032
2 2 4s 0.84748 0.04274 -0.000 -0.000 0.043
2 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21170 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11918 0.68307 0.008 -0.000 0.683
2 7 3dyz 1.01983 0.40976 -0.009 -0.000 0.410
2 8 3dz2 1.19314 0.93746 -0.000 -0.000 0.937
2 9 3dxz 1.01967 0.40961 0.009 -0.000 0.410
2 10 3dx2-y2 1.11902 0.68306 -0.008 -0.000 0.683
2 11 3dxy -0.15806 0.01809 -0.004 -0.000 -0.018
2 12 3dyz -0.18215 0.00565 0.004 0.000 0.004
2 13 3dz2 -0.11324 0.02322 0.000 0.000 -0.023
2 14 3dxz -0.18203 0.00563 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15791 0.01807 0.004 -0.000 -0.018
2 Total 5.90598 3.23691 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81187 6.47407 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87174 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00500 -0.000 0.000 0.005
3 3 4py 1.70756 0.00477 0.000 0.004 0.003
3 4 4pz 1.69967 0.02223 0.003 -0.004 -0.022
3 5 4px 1.49956 0.05117 -0.002 -0.000 -0.051
3 6 4py 0.03343 0.00685 0.000 -0.001 -0.007
3 7 4pz 0.01421 0.00774 -0.001 0.001 -0.008
3 8 4px 0.10761 0.00116 0.000 -0.000 0.001
3 9 4Pdxy 0.01230 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00889 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
3 Total 7.03161 0.07868 0.000 -0.000 -0.079
4 1 4s 1.87166 0.01133 0.000 0.000 -0.011
4 2 4s 0.04360 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70649 0.00482 0.000 -0.004 0.003
4 4 4pz 1.69861 0.02199 0.003 0.004 -0.021
4 5 4px 1.49932 0.05069 -0.002 0.000 -0.051
4 6 4py 0.03408 0.00689 0.000 0.001 -0.007
4 7 4pz 0.01485 0.00781 -0.001 -0.001 -0.008
4 8 4px 0.10801 0.00103 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
4 Total 7.03100 0.07800 0.000 0.000 -0.078
5 1 4s 1.87170 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04357 0.00500 0.000 -0.000 0.005
5 3 4py 1.39613 0.07777 0.000 0.000 -0.078
5 4 4pz 1.69981 0.02211 -0.005 -0.000 -0.022
5 5 4px 1.81050 0.02972 0.004 -0.000 0.029
5 6 4py 0.14449 0.00492 -0.000 -0.000 0.005
5 7 4pz 0.01421 0.00775 0.001 0.000 -0.008
5 8 4px -0.00327 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
5 Total 7.03145 0.07862 -0.001 0.000 -0.079
6 1 4s 1.87170 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04357 0.00500 -0.000 0.000 0.005
6 3 4py 1.70731 0.00475 0.000 0.004 0.003
6 4 4pz 1.69980 0.02212 0.003 -0.004 -0.022
6 5 4px 1.49935 0.05118 -0.002 -0.000 -0.051
6 6 4py 0.03351 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01421 0.00775 -0.001 0.001 -0.008
6 8 4px 0.10769 0.00116 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00265 -0.000 0.000 0.003
6 Total 7.03145 0.07863 0.000 -0.000 -0.079
7 1 4s 1.87166 0.01133 0.000 0.000 -0.011
7 2 4s 0.04360 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70647 0.00485 0.000 -0.004 0.003
7 4 4pz 1.69860 0.02200 0.003 0.004 -0.021
7 5 4px 1.49937 0.05074 -0.002 0.000 -0.051
7 6 4py 0.03409 0.00691 0.000 0.001 -0.007
7 7 4pz 0.01485 0.00781 -0.001 -0.001 -0.008
7 8 4px 0.10798 0.00105 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
7 Total 7.03100 0.07801 0.000 0.000 -0.078
8 1 4s 1.87175 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00500 0.000 -0.000 0.005
8 3 4py 1.39635 0.07780 0.000 0.000 -0.078
8 4 4pz 1.69967 0.02224 -0.005 -0.000 -0.022
8 5 4px 1.81079 0.02979 0.004 -0.000 0.029
8 6 4py 0.14438 0.00493 -0.000 -0.000 0.005
8 7 4pz 0.01421 0.00774 0.001 0.000 -0.008
8 8 4px -0.00336 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01264 0.00242 0.000 -0.000 0.002
8 Total 7.03162 0.07869 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
cgvc: Finished line minimization 11. Mean atomic displacement = 0.0009
====================================
Begin CG opt. move = 97
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454219 0.000000 0.000000
-3.227109 5.589517 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454219 6.454219 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.2591
<dSpData1D:S at geom step 97
<sparsity:sparsity for geom step 97
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 98
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 97
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00343 } 6.00343
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.350 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200355 -3933.201108 -3933.201108 0.000465 -4.711555 0.004032
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
scf: 2 -3933.201051 -3933.201081 -3933.201081 0.000596 -4.710775 0.025830
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00345 } 6.00345
scf: 3 -3933.201086 -3933.201109 -3933.201109 0.000544 -4.711490 0.000554
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
scf: 4 -3933.201109 -3933.201110 -3933.201110 0.000015 -4.711468 0.000098
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
scf: 5 -3933.201110 -3933.201110 -3933.201110 0.000003 -4.711464 0.000095
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
scf: 6 -3933.201109 -3933.201110 -3933.201110 0.000006 -4.711462 0.000055
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
scf: 7 -3933.201110 -3933.201110 -3933.201110 0.000002 -4.711460 0.000037
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
scf: 8 -3933.201110 -3933.201110 -3933.201110 0.000002 -4.711460 0.000011
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
scf: 9 -3933.201110 -3933.201110 -3933.201110 0.000001 -4.711459 0.000005
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007824
max |H_out - H_in| (eV) : 0.0000048660
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.004213 -0.002436 0.000018
2 0.000514 -0.000272 -0.000812
3 0.000166 -0.000321 0.000851
4 -0.001336 0.002520 -0.000727
5 0.000952 -0.000096 -0.000252
6 0.000727 -0.000766 -0.000056
7 -0.002885 0.000072 0.000401
8 0.000242 -0.000174 -0.001178
----------------------------------------
Tot 0.002593 -0.001473 -0.001756
----------------------------------------
Max 0.004213
Res 0.001388 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.004213 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.06 -0.04 0.01 0.00 0.10
(Free)E + p*V (eV/cell) -3933.1917
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000034 0.000059 0.000002
0.000059 0.000035 0.000004
0.000002 0.000004 -0.000027
siesta: Pressure (static): 0.01386102 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000034 0.000059 0.000002
0.000059 0.000035 0.000004
0.000002 0.000004 -0.000027
siesta: Pressure (total): 0.01386102 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26081 0.03208 -0.000 -0.000 0.032
1 2 4s 0.84764 0.04271 -0.000 -0.000 0.043
1 3 4py 0.21184 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21816 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21169 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11915 0.68305 0.008 -0.000 0.683
1 7 3dyz 1.01990 0.40978 -0.009 -0.000 0.410
1 8 3dz2 1.19319 0.93747 -0.000 -0.000 0.937
1 9 3dxz 1.01961 0.40954 0.009 -0.000 0.409
1 10 3dx2-y2 1.11908 0.68316 -0.008 -0.000 0.683
1 11 3dxy -0.15805 0.01810 -0.004 0.000 -0.018
1 12 3dyz -0.18217 0.00565 0.004 0.000 0.004
1 13 3dz2 -0.11328 0.02324 0.000 0.000 -0.023
1 14 3dxz -0.18204 0.00562 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15793 0.01808 0.004 -0.000 -0.018
1 Total 5.90597 3.23688 -0.000 -0.001 3.237
2 1 4s -0.26059 0.03207 -0.000 -0.000 0.032
2 2 4s 0.84733 0.04274 -0.000 -0.000 0.043
2 3 4py 0.21185 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21817 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21172 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11912 0.68306 0.008 -0.000 0.683
2 7 3dyz 1.01980 0.40981 -0.009 -0.000 0.410
2 8 3dz2 1.19304 0.93744 -0.000 -0.000 0.937
2 9 3dxz 1.01966 0.40964 0.009 -0.000 0.410
2 10 3dx2-y2 1.11901 0.68314 -0.008 -0.000 0.683
2 11 3dxy -0.15801 0.01806 -0.004 -0.000 -0.018
2 12 3dyz -0.18210 0.00566 0.004 0.000 0.004
2 13 3dz2 -0.11316 0.02317 0.000 0.000 -0.023
2 14 3dxz -0.18208 0.00561 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15790 0.01806 0.004 -0.000 -0.018
2 Total 5.90585 3.23716 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81183 6.47404 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87174 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70755 0.00477 0.000 0.004 0.003
3 4 4pz 1.69983 0.02218 0.003 -0.004 -0.022
3 5 4px 1.49954 0.05123 -0.002 -0.000 -0.051
3 6 4py 0.03342 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01416 0.00774 -0.001 0.001 -0.008
3 8 4px 0.10757 0.00118 0.000 -0.000 0.001
3 9 4Pdxy 0.01230 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00889 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
3 Total 7.03163 0.07867 0.000 -0.000 -0.079
4 1 4s 1.87168 0.01133 0.000 0.000 -0.011
4 2 4s 0.04359 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70635 0.00487 0.000 -0.004 0.003
4 4 4pz 1.69838 0.02197 0.003 0.004 -0.021
4 5 4px 1.49936 0.05066 -0.002 0.000 -0.051
4 6 4py 0.03418 0.00692 0.000 0.001 -0.007
4 7 4pz 0.01496 0.00782 -0.001 -0.001 -0.008
4 8 4px 0.10802 0.00103 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00266 -0.000 -0.000 0.003
4 Total 7.03093 0.07792 0.000 0.000 -0.078
5 1 4s 1.87173 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39623 0.07781 0.000 0.000 -0.078
5 4 4pz 1.69985 0.02215 -0.005 -0.000 -0.022
5 5 4px 1.81058 0.02971 0.004 -0.000 0.029
5 6 4py 0.14441 0.00493 -0.000 -0.000 0.005
5 7 4pz 0.01417 0.00774 0.001 0.000 -0.008
5 8 4px -0.00331 0.01072 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
5 Total 7.03152 0.07868 -0.001 0.000 -0.079
6 1 4s 1.87173 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04356 0.00500 -0.000 0.000 0.005
6 3 4py 1.70748 0.00477 0.000 0.004 0.003
6 4 4pz 1.69984 0.02216 0.003 -0.004 -0.022
6 5 4px 1.49938 0.05126 -0.002 -0.000 -0.051
6 6 4py 0.03344 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01417 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10763 0.00118 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03153 0.07870 0.000 -0.000 -0.079
7 1 4s 1.87168 0.01133 0.000 0.000 -0.011
7 2 4s 0.04359 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70652 0.00486 0.000 -0.004 0.003
7 4 4pz 1.69837 0.02198 0.003 0.004 -0.021
7 5 4px 1.49925 0.05066 -0.002 0.000 -0.051
7 6 4py 0.03408 0.00691 0.000 0.001 -0.007
7 7 4pz 0.01496 0.00782 -0.001 -0.001 -0.008
7 8 4px 0.10808 0.00102 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
7 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
7 Total 7.03094 0.07793 0.000 0.000 -0.078
8 1 4s 1.87174 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00501 0.000 -0.000 0.005
8 3 4py 1.39641 0.07781 0.000 0.000 -0.078
8 4 4pz 1.69982 0.02219 -0.005 -0.000 -0.022
8 5 4px 1.81074 0.02973 0.004 -0.000 0.029
8 6 4py 0.14434 0.00494 -0.000 -0.000 0.005
8 7 4pz 0.01415 0.00774 0.001 0.000 -0.008
8 8 4px -0.00339 0.01072 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00271 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
8 Total 7.03164 0.07869 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 98
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454343 0.000000 0.000000
-3.227172 5.589625 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454343 6.454343 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.3009
<dSpData1D:S at geom step 98
<sparsity:sparsity for geom step 98
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 99
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 98
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.294 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201350 -3933.201110 -3933.201110 0.000149 -4.711309 0.001286
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
scf: 2 -3933.201091 -3933.201107 -3933.201107 0.000190 -4.711903 0.008246
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
scf: 3 -3933.201118 -3933.201110 -3933.201110 0.000174 -4.711329 0.000177
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
scf: 4 -3933.201110 -3933.201110 -3933.201110 0.000005 -4.711337 0.000030
spin moment: {S} , |S| = { -0.00077 -0.00133 6.00346 } 6.00346
scf: 5 -3933.201110 -3933.201110 -3933.201110 0.000001 -4.711338 0.000030
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
scf: 6 -3933.201110 -3933.201110 -3933.201110 0.000002 -4.711339 0.000017
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
scf: 7 -3933.201110 -3933.201110 -3933.201110 0.000001 -4.711339 0.000012
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
scf: 8 -3933.201110 -3933.201110 -3933.201110 0.000001 -4.711339 0.000004
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000006853
max |H_out - H_in| (eV) : 0.0000035523
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.001709 -0.000990 0.000014
2 0.001385 -0.000778 -0.000693
3 0.000407 -0.000321 0.000968
4 -0.000371 0.001860 -0.000802
5 0.000724 0.000503 -0.000568
6 0.000066 -0.000869 0.000311
7 -0.001826 -0.000462 0.000528
8 0.000381 -0.000350 -0.001242
----------------------------------------
Tot 0.002474 -0.001407 -0.001483
----------------------------------------
Max 0.001860
Res 0.000911 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.001860 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.06 -0.05 0.01 0.00 0.10
(Free)E + p*V (eV/cell) -3933.1923
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000032 0.000060 0.000003
0.000060 0.000036 0.000005
0.000003 0.000005 -0.000028
siesta: Pressure (static): 0.01305538 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000032 0.000060 0.000003
0.000060 0.000036 0.000005
0.000003 0.000005 -0.000028
siesta: Pressure (total): 0.01305538 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26070 0.03207 -0.000 -0.000 0.032
1 2 4s 0.84751 0.04273 -0.000 -0.000 0.043
1 3 4py 0.21184 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21816 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21170 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.11913 0.68303 0.008 -0.000 0.683
1 7 3dyz 1.01989 0.40980 -0.009 -0.000 0.410
1 8 3dz2 1.19313 0.93746 -0.000 -0.000 0.937
1 9 3dxz 1.01961 0.40957 0.009 -0.000 0.409
1 10 3dx2-y2 1.11906 0.68315 -0.008 -0.000 0.683
1 11 3dxy -0.15803 0.01808 -0.004 0.000 -0.018
1 12 3dyz -0.18215 0.00565 0.004 0.000 0.004
1 13 3dz2 -0.11323 0.02322 0.000 0.000 -0.023
1 14 3dxz -0.18204 0.00562 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15793 0.01808 0.004 -0.000 -0.018
1 Total 5.90594 3.23697 -0.000 -0.001 3.237
2 1 4s -0.26061 0.03207 -0.000 -0.000 0.032
2 2 4s 0.84738 0.04274 -0.000 -0.000 0.043
2 3 4py 0.21184 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21172 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11914 0.68306 0.008 -0.000 0.683
2 7 3dyz 1.01981 0.40979 -0.009 -0.000 0.410
2 8 3dz2 1.19307 0.93745 -0.000 -0.000 0.937
2 9 3dxz 1.01967 0.40963 0.009 -0.000 0.410
2 10 3dx2-y2 1.11901 0.68312 -0.008 -0.000 0.683
2 11 3dxy -0.15802 0.01807 -0.004 -0.000 -0.018
2 12 3dyz -0.18212 0.00565 0.004 0.000 0.004
2 13 3dz2 -0.11319 0.02319 0.000 0.000 -0.023
2 14 3dxz -0.18206 0.00562 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15790 0.01806 0.004 -0.000 -0.018
2 Total 5.90590 3.23708 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81184 6.47405 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87174 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00500 -0.000 0.000 0.005
3 3 4py 1.70755 0.00477 0.000 0.004 0.003
3 4 4pz 1.69978 0.02220 0.003 -0.004 -0.022
3 5 4px 1.49954 0.05121 -0.002 -0.000 -0.051
3 6 4py 0.03342 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01418 0.00774 -0.001 0.001 -0.008
3 8 4px 0.10758 0.00117 0.000 -0.000 0.001
3 9 4Pdxy 0.01230 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00889 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
3 Total 7.03162 0.07868 0.000 -0.000 -0.079
4 1 4s 1.87167 0.01133 0.000 0.000 -0.011
4 2 4s 0.04359 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70639 0.00485 0.000 -0.004 0.003
4 4 4pz 1.69846 0.02198 0.003 0.004 -0.021
4 5 4px 1.49935 0.05067 -0.002 0.000 -0.051
4 6 4py 0.03414 0.00691 0.000 0.001 -0.007
4 7 4pz 0.01493 0.00782 -0.001 -0.001 -0.008
4 8 4px 0.10802 0.00103 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00266 -0.000 -0.000 0.003
4 Total 7.03095 0.07794 0.000 0.000 -0.078
5 1 4s 1.87172 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39620 0.07780 0.000 0.000 -0.078
5 4 4pz 1.69984 0.02214 -0.005 -0.000 -0.022
5 5 4px 1.81055 0.02972 0.004 -0.000 0.029
5 6 4py 0.14444 0.00493 -0.000 -0.000 0.005
5 7 4pz 0.01418 0.00775 0.001 0.000 -0.008
5 8 4px -0.00330 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00242 0.000 -0.000 0.002
5 Total 7.03150 0.07866 -0.001 0.000 -0.079
6 1 4s 1.87172 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04356 0.00500 -0.000 0.000 0.005
6 3 4py 1.70743 0.00476 0.000 0.004 0.003
6 4 4pz 1.69983 0.02215 0.003 -0.004 -0.022
6 5 4px 1.49937 0.05123 -0.002 -0.000 -0.051
6 6 4py 0.03346 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01418 0.00775 -0.001 0.001 -0.008
6 8 4px 0.10765 0.00117 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03150 0.07868 0.000 -0.000 -0.079
7 1 4s 1.87168 0.01133 0.000 0.000 -0.011
7 2 4s 0.04359 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70651 0.00486 0.000 -0.004 0.003
7 4 4pz 1.69845 0.02199 0.003 0.004 -0.021
7 5 4px 1.49929 0.05069 -0.002 0.000 -0.051
7 6 4py 0.03408 0.00691 0.000 0.001 -0.007
7 7 4pz 0.01492 0.00782 -0.001 -0.001 -0.008
7 8 4px 0.10805 0.00103 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
7 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
7 Total 7.03096 0.07796 0.000 0.000 -0.078
8 1 4s 1.87174 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00500 0.000 -0.000 0.005
8 3 4py 1.39639 0.07780 0.000 0.000 -0.078
8 4 4pz 1.69977 0.02221 -0.005 -0.000 -0.022
8 5 4px 1.81075 0.02975 0.004 -0.000 0.029
8 6 4py 0.14435 0.00494 -0.000 -0.000 0.005
8 7 4pz 0.01417 0.00774 0.001 0.000 -0.008
8 8 4px -0.00338 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00271 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
8 Total 7.03163 0.07869 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
cgvc: Finished line minimization 12. Mean atomic displacement = 0.0006
====================================
Begin CG opt. move = 99
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454113 0.000000 0.000000
-3.227056 5.589425 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454113 6.454113 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.2235
<dSpData1D:S at geom step 99
<sparsity:sparsity for geom step 99
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 100
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 99
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00343 } 6.00343
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.398 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200495 -3933.201111 -3933.201111 0.000160 -4.711261 0.001992
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
scf: 2 -3933.201119 -3933.201109 -3933.201109 0.000138 -4.711158 0.006318
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00345 } 6.00345
scf: 3 -3933.201097 -3933.201111 -3933.201111 0.000136 -4.711236 0.000334
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
scf: 4 -3933.201112 -3933.201111 -3933.201111 0.000006 -4.711228 0.000084
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
scf: 5 -3933.201111 -3933.201111 -3933.201111 0.000003 -4.711227 0.000041
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
scf: 6 -3933.201111 -3933.201111 -3933.201111 0.000002 -4.711225 0.000028
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
scf: 7 -3933.201111 -3933.201111 -3933.201111 0.000001 -4.711224 0.000014
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
scf: 8 -3933.201111 -3933.201111 -3933.201111 0.000002 -4.711223 0.000004
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000018533
max |H_out - H_in| (eV) : 0.0000044694
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.001121 0.000641 0.000018
2 -0.003898 0.002293 -0.001398
3 0.000540 -0.000895 -0.000608
4 0.001055 0.000486 -0.000041
5 0.001075 -0.000408 0.000100
6 0.001193 -0.000704 -0.000653
7 0.000042 -0.000838 -0.000550
8 0.000831 -0.000369 0.000017
----------------------------------------
Tot -0.000283 0.000204 -0.003115
----------------------------------------
Max 0.003898
Res 0.001162 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.003898 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.05 -0.04 0.00 0.00 0.09
(Free)E + p*V (eV/cell) -3933.1912
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000034 0.000059 0.000001
0.000059 0.000034 0.000001
0.000001 0.000001 -0.000027
siesta: Pressure (static): 0.01465939 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000034 0.000059 0.000001
0.000059 0.000034 0.000001
0.000001 0.000001 -0.000027
siesta: Pressure (total): 0.01465939 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26074 0.03208 -0.000 -0.000 0.032
1 2 4s 0.84753 0.04272 -0.000 -0.000 0.043
1 3 4py 0.21184 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21816 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21171 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.11915 0.68307 0.008 -0.000 0.683
1 7 3dyz 1.01986 0.40977 -0.009 -0.000 0.410
1 8 3dz2 1.19314 0.93746 -0.000 -0.000 0.937
1 9 3dxz 1.01963 0.40961 0.009 -0.000 0.410
1 10 3dx2-y2 1.11905 0.68315 -0.008 -0.000 0.683
1 11 3dxy -0.15803 0.01808 -0.004 0.000 -0.018
1 12 3dyz -0.18214 0.00565 0.004 0.000 0.004
1 13 3dz2 -0.11323 0.02321 0.000 0.000 -0.023
1 14 3dxz -0.18207 0.00561 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15793 0.01809 0.004 -0.000 -0.018
1 Total 5.90593 3.23700 -0.000 -0.001 3.237
2 1 4s -0.26072 0.03208 -0.000 -0.000 0.032
2 2 4s 0.84751 0.04272 -0.000 -0.000 0.043
2 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21172 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11913 0.68306 0.008 -0.000 0.683
2 7 3dyz 1.01982 0.40979 -0.009 -0.000 0.410
2 8 3dz2 1.19313 0.93746 -0.000 -0.000 0.937
2 9 3dxz 1.01966 0.40959 0.009 -0.000 0.409
2 10 3dx2-y2 1.11906 0.68316 -0.008 -0.000 0.683
2 11 3dxy -0.15803 0.01808 -0.004 -0.000 -0.018
2 12 3dyz -0.18212 0.00566 0.004 0.000 0.004
2 13 3dz2 -0.11323 0.02321 0.000 0.000 -0.023
2 14 3dxz -0.18208 0.00561 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15793 0.01808 0.004 -0.000 -0.018
2 Total 5.90592 3.23701 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81184 6.47401 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87172 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00500 -0.000 0.000 0.005
3 3 4py 1.70747 0.00480 0.000 0.004 0.003
3 4 4pz 1.69972 0.02217 0.003 -0.004 -0.022
3 5 4px 1.49931 0.05120 -0.002 -0.000 -0.051
3 6 4py 0.03349 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01423 0.00775 -0.001 0.001 -0.008
3 8 4px 0.10770 0.00116 0.000 -0.000 0.001
3 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00265 -0.000 0.000 0.003
3 Total 7.03149 0.07862 0.000 -0.000 -0.079
4 1 4s 1.87169 0.01133 0.000 0.000 -0.011
4 2 4s 0.04358 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70652 0.00486 0.000 -0.004 0.003
4 4 4pz 1.69842 0.02197 0.003 0.004 -0.021
4 5 4px 1.49931 0.05067 -0.002 0.000 -0.051
4 6 4py 0.03408 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01494 0.00782 -0.001 -0.001 -0.008
4 8 4px 0.10804 0.00102 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00266 -0.000 -0.000 0.003
4 Total 7.03098 0.07793 0.000 0.000 -0.078
5 1 4s 1.87173 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00501 0.000 -0.000 0.005
5 3 4py 1.39636 0.07781 0.000 0.000 -0.078
5 4 4pz 1.69994 0.02213 -0.005 -0.000 -0.022
5 5 4px 1.81056 0.02968 0.004 -0.000 0.029
5 6 4py 0.14435 0.00494 -0.000 -0.000 0.005
5 7 4pz 0.01413 0.00774 0.001 0.000 -0.008
5 8 4px -0.00333 0.01072 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
5 Total 7.03158 0.07869 -0.001 0.000 -0.079
6 1 4s 1.87174 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04355 0.00501 -0.000 0.000 0.005
6 3 4py 1.70746 0.00475 0.000 0.004 0.003
6 4 4pz 1.69991 0.02215 0.003 -0.004 -0.022
6 5 4px 1.49957 0.05127 -0.002 -0.000 -0.051
6 6 4py 0.03343 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01412 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10752 0.00119 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
6 Total 7.03159 0.07872 0.000 -0.000 -0.079
7 1 4s 1.87170 0.01133 0.000 0.000 -0.011
7 2 4s 0.04358 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70649 0.00486 0.000 -0.004 0.003
7 4 4pz 1.69840 0.02200 0.003 0.004 -0.021
7 5 4px 1.49945 0.05068 -0.002 0.000 -0.051
7 6 4py 0.03409 0.00691 0.000 0.001 -0.007
7 7 4pz 0.01493 0.00782 -0.001 -0.001 -0.008
7 8 4px 0.10797 0.00104 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00146 0.000 0.000 0.001
7 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
7 Total 7.03100 0.07796 0.000 0.000 -0.078
8 1 4s 1.87172 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39619 0.07778 0.000 0.000 -0.078
8 4 4pz 1.69969 0.02219 -0.005 -0.000 -0.022
8 5 4px 1.81070 0.02978 0.004 -0.000 0.029
8 6 4py 0.14446 0.00492 -0.000 -0.000 0.005
8 7 4pz 0.01423 0.00774 0.001 0.000 -0.008
8 8 4px -0.00334 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
8 Total 7.03151 0.07865 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 100
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454194 0.000000 0.000000
-3.227097 5.589496 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454194 6.454194 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.2510
<dSpData1D:S at geom step 100
<sparsity:sparsity for geom step 100
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 101
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 100
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.361 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201330 -3933.201111 -3933.201111 0.000057 -4.711431 0.000708
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
scf: 2 -3933.201105 -3933.201111 -3933.201111 0.000050 -4.711468 0.002268
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00346 } 6.00346
scf: 3 -3933.201117 -3933.201111 -3933.201111 0.000049 -4.711440 0.000119
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
scf: 4 -3933.201111 -3933.201111 -3933.201111 0.000002 -4.711443 0.000029
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00346 } 6.00346
scf: 5 -3933.201111 -3933.201111 -3933.201111 0.000001 -4.711443 0.000014
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00346 } 6.00346
scf: 6 -3933.201111 -3933.201111 -3933.201111 0.000001 -4.711444 0.000010
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007676
max |H_out - H_in| (eV) : 0.0000096339
SCF cycle converged after 6 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.000125 0.000067 0.000018
2 -0.001960 0.001166 -0.001173
3 0.000492 -0.000690 -0.000042
4 0.000546 0.000975 -0.000311
5 0.000949 -0.000085 -0.000143
6 0.000793 -0.000762 -0.000306
7 -0.000624 -0.000703 -0.000167
8 0.000670 -0.000363 -0.000436
----------------------------------------
Tot 0.000741 -0.000395 -0.002560
----------------------------------------
Max 0.001960
Res 0.000724 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.001960 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.06 -0.04 0.00 0.00 0.09
(Free)E + p*V (eV/cell) -3933.1916
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000033 0.000059 0.000001
0.000059 0.000035 0.000002
0.000001 0.000002 -0.000028
siesta: Pressure (static): 0.01407672 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000033 0.000059 0.000001
0.000059 0.000035 0.000002
0.000001 0.000002 -0.000028
siesta: Pressure (total): 0.01407672 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26072 0.03208 -0.000 -0.000 0.032
1 2 4s 0.84752 0.04272 -0.000 -0.000 0.043
1 3 4py 0.21184 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21816 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21171 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.11915 0.68306 0.008 -0.000 0.683
1 7 3dyz 1.01987 0.40978 -0.009 -0.000 0.410
1 8 3dz2 1.19314 0.93746 -0.000 -0.000 0.937
1 9 3dxz 1.01963 0.40960 0.009 -0.000 0.410
1 10 3dx2-y2 1.11905 0.68315 -0.008 -0.000 0.683
1 11 3dxy -0.15803 0.01808 -0.004 0.000 -0.018
1 12 3dyz -0.18214 0.00565 0.004 0.000 0.004
1 13 3dz2 -0.11323 0.02321 0.000 0.000 -0.023
1 14 3dxz -0.18206 0.00561 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15793 0.01808 0.004 -0.000 -0.018
1 Total 5.90593 3.23699 -0.000 -0.001 3.237
2 1 4s -0.26068 0.03207 -0.000 -0.000 0.032
2 2 4s 0.84747 0.04273 -0.000 -0.000 0.043
2 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21172 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11913 0.68306 0.008 -0.000 0.683
2 7 3dyz 1.01982 0.40979 -0.009 -0.000 0.410
2 8 3dz2 1.19311 0.93745 -0.000 -0.000 0.937
2 9 3dxz 1.01966 0.40960 0.009 -0.000 0.410
2 10 3dx2-y2 1.11904 0.68314 -0.008 -0.000 0.683
2 11 3dxy -0.15803 0.01808 -0.004 -0.000 -0.018
2 12 3dyz -0.18212 0.00566 0.004 0.000 0.004
2 13 3dz2 -0.11321 0.02320 0.000 0.000 -0.023
2 14 3dxz -0.18207 0.00561 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15792 0.01807 0.004 -0.000 -0.018
2 Total 5.90591 3.23703 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81184 6.47402 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87173 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00500 -0.000 0.000 0.005
3 3 4py 1.70750 0.00479 0.000 0.004 0.003
3 4 4pz 1.69974 0.02218 0.003 -0.004 -0.022
3 5 4px 1.49939 0.05120 -0.002 -0.000 -0.051
3 6 4py 0.03346 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01421 0.00774 -0.001 0.001 -0.008
3 8 4px 0.10766 0.00116 0.000 -0.000 0.001
3 9 4Pdxy 0.01230 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00265 -0.000 0.000 0.003
3 Total 7.03154 0.07864 0.000 -0.000 -0.079
4 1 4s 1.87169 0.01133 0.000 0.000 -0.011
4 2 4s 0.04358 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70648 0.00486 0.000 -0.004 0.003
4 4 4pz 1.69843 0.02198 0.003 0.004 -0.021
4 5 4px 1.49932 0.05067 -0.002 0.000 -0.051
4 6 4py 0.03410 0.00691 0.000 0.001 -0.007
4 7 4pz 0.01494 0.00782 -0.001 -0.001 -0.008
4 8 4px 0.10803 0.00102 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00266 -0.000 -0.000 0.003
4 Total 7.03097 0.07793 0.000 0.000 -0.078
5 1 4s 1.87173 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39630 0.07781 0.000 0.000 -0.078
5 4 4pz 1.69990 0.02213 -0.005 -0.000 -0.022
5 5 4px 1.81056 0.02969 0.004 -0.000 0.029
5 6 4py 0.14438 0.00494 -0.000 -0.000 0.005
5 7 4pz 0.01415 0.00774 0.001 0.000 -0.008
5 8 4px -0.00332 0.01072 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
5 Total 7.03155 0.07868 -0.001 0.000 -0.079
6 1 4s 1.87173 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04356 0.00500 -0.000 0.000 0.005
6 3 4py 1.70745 0.00475 0.000 0.004 0.003
6 4 4pz 1.69988 0.02215 0.003 -0.004 -0.022
6 5 4px 1.49950 0.05126 -0.002 -0.000 -0.051
6 6 4py 0.03344 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01414 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10757 0.00118 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
6 Total 7.03156 0.07871 0.000 -0.000 -0.079
7 1 4s 1.87169 0.01133 0.000 0.000 -0.011
7 2 4s 0.04358 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70649 0.00486 0.000 -0.004 0.003
7 4 4pz 1.69842 0.02199 0.003 0.004 -0.021
7 5 4px 1.49940 0.05069 -0.002 0.000 -0.051
7 6 4py 0.03409 0.00691 0.000 0.001 -0.007
7 7 4pz 0.01493 0.00782 -0.001 -0.001 -0.008
7 8 4px 0.10800 0.00103 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
7 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
7 Total 7.03099 0.07796 0.000 0.000 -0.078
8 1 4s 1.87173 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39626 0.07779 0.000 0.000 -0.078
8 4 4pz 1.69972 0.02220 -0.005 -0.000 -0.022
8 5 4px 1.81072 0.02977 0.004 -0.000 0.029
8 6 4py 0.14442 0.00493 -0.000 -0.000 0.005
8 7 4pz 0.01421 0.00774 0.001 0.000 -0.008
8 8 4px -0.00335 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
8 Total 7.03155 0.07866 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
cgvc: Finished line minimization 13. Mean atomic displacement = 0.0004
====================================
Begin CG opt. move = 101
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454073 0.000000 0.000000
-3.227037 5.589391 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454073 6.454073 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.2104
<dSpData1D:S at geom step 101
<sparsity:sparsity for geom step 101
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 102
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 101
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00077 -0.00134 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.415 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200696 -3933.201113 -3933.201113 0.000130 -4.711360 0.001963
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00346
scf: 2 -3933.201108 -3933.201109 -3933.201109 0.000174 -4.711359 0.007382
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
scf: 3 -3933.201106 -3933.201113 -3933.201113 0.000162 -4.711362 0.000289
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00346
scf: 4 -3933.201113 -3933.201113 -3933.201113 0.000005 -4.711361 0.000084
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00346
scf: 5 -3933.201113 -3933.201113 -3933.201113 0.000003 -4.711361 0.000033
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00346
scf: 6 -3933.201113 -3933.201113 -3933.201113 0.000003 -4.711359 0.000016
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00346
scf: 7 -3933.201113 -3933.201113 -3933.201113 0.000001 -4.711359 0.000014
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00346
scf: 8 -3933.201113 -3933.201113 -3933.201113 0.000001 -4.711358 0.000004
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007911
max |H_out - H_in| (eV) : 0.0000040563
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.001231 0.000700 0.000016
2 0.000662 -0.000313 -0.002289
3 -0.000053 -0.000783 -0.000848
4 0.000823 0.000061 0.000437
5 0.000058 0.000462 -0.000732
6 0.000090 -0.000243 -0.000116
7 0.000265 -0.000257 -0.001344
8 0.000324 -0.000102 -0.000060
----------------------------------------
Tot 0.000938 -0.000476 -0.004936
----------------------------------------
Max 0.002289
Res 0.000733 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.002289 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.05 -0.04 0.00 -0.00 0.09
(Free)E + p*V (eV/cell) -3933.1907
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000034 0.000058 -0.000000
0.000058 0.000033 0.000000
-0.000000 0.000000 -0.000028
siesta: Pressure (static): 0.01537786 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000034 0.000058 -0.000000
0.000058 0.000033 0.000000
-0.000000 0.000000 -0.000028
siesta: Pressure (total): 0.01537786 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26070 0.03208 -0.000 -0.000 0.032
1 2 4s 0.84748 0.04273 -0.000 -0.000 0.043
1 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21816 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21173 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.11914 0.68307 0.008 -0.000 0.683
1 7 3dyz 1.01983 0.40978 -0.009 -0.000 0.410
1 8 3dz2 1.19311 0.93746 -0.000 -0.000 0.937
1 9 3dxz 1.01965 0.40962 0.009 -0.000 0.410
1 10 3dx2-y2 1.11905 0.68316 -0.008 -0.000 0.683
1 11 3dxy -0.15802 0.01808 -0.004 0.000 -0.018
1 12 3dyz -0.18212 0.00565 0.004 0.000 0.004
1 13 3dz2 -0.11321 0.02320 0.000 0.000 -0.023
1 14 3dxz -0.18208 0.00561 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15794 0.01809 0.004 -0.000 -0.018
1 Total 5.90591 3.23705 -0.000 -0.001 3.237
2 1 4s -0.26078 0.03208 -0.000 -0.000 0.032
2 2 4s 0.84759 0.04272 -0.000 -0.000 0.043
2 3 4py 0.21182 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21172 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11915 0.68307 0.008 -0.000 0.683
2 7 3dyz 1.01983 0.40976 -0.009 -0.000 0.410
2 8 3dz2 1.19317 0.93747 -0.000 -0.000 0.937
2 9 3dxz 1.01967 0.40959 0.009 -0.000 0.410
2 10 3dx2-y2 1.11907 0.68315 -0.008 -0.000 0.683
2 11 3dxy -0.15803 0.01809 -0.004 -0.000 -0.018
2 12 3dyz -0.18213 0.00565 0.004 0.000 0.004
2 13 3dz2 -0.11326 0.02323 0.000 0.000 -0.023
2 14 3dxz -0.18208 0.00561 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15795 0.01809 0.004 -0.000 -0.018
2 Total 5.90595 3.23694 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81186 6.47399 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87172 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00500 -0.000 0.000 0.005
3 3 4py 1.70735 0.00478 0.000 0.004 0.003
3 4 4pz 1.69975 0.02214 0.003 -0.004 -0.022
3 5 4px 1.49937 0.05119 -0.002 -0.000 -0.051
3 6 4py 0.03352 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01423 0.00775 -0.001 0.001 -0.008
3 8 4px 0.10767 0.00116 0.000 -0.000 0.001
3 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00265 -0.000 0.000 0.003
3 Total 7.03148 0.07861 0.000 -0.000 -0.079
4 1 4s 1.87170 0.01133 0.000 0.000 -0.011
4 2 4s 0.04357 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70657 0.00485 0.000 -0.004 0.003
4 4 4pz 1.69852 0.02198 0.003 0.004 -0.021
4 5 4px 1.49940 0.05069 -0.002 0.000 -0.051
4 6 4py 0.03404 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01489 0.00781 -0.001 -0.001 -0.008
4 8 4px 0.10798 0.00103 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
4 Total 7.03105 0.07796 0.000 0.000 -0.078
5 1 4s 1.87172 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39620 0.07778 0.000 0.000 -0.078
5 4 4pz 1.69982 0.02212 -0.005 -0.000 -0.022
5 5 4px 1.81054 0.02972 0.004 -0.000 0.029
5 6 4py 0.14445 0.00492 -0.000 -0.000 0.005
5 7 4pz 0.01420 0.00775 0.001 0.000 -0.008
5 8 4px -0.00330 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00242 0.000 -0.000 0.002
5 Total 7.03150 0.07863 -0.001 0.000 -0.079
6 1 4s 1.87173 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04356 0.00500 -0.000 0.000 0.005
6 3 4py 1.70740 0.00476 0.000 0.004 0.003
6 4 4pz 1.69978 0.02216 0.003 -0.004 -0.022
6 5 4px 1.49951 0.05122 -0.002 -0.000 -0.051
6 6 4py 0.03348 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01419 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10758 0.00117 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03152 0.07868 0.000 -0.000 -0.079
7 1 4s 1.87172 0.01133 0.000 0.000 -0.011
7 2 4s 0.04357 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70661 0.00485 0.000 -0.004 0.003
7 4 4pz 1.69849 0.02202 0.003 0.004 -0.021
7 5 4px 1.49952 0.05072 -0.002 0.000 -0.051
7 6 4py 0.03402 0.00690 0.000 0.001 -0.007
7 7 4pz 0.01487 0.00781 -0.001 -0.001 -0.008
7 8 4px 0.10791 0.00105 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00250 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
7 Total 7.03108 0.07801 0.000 0.000 -0.078
8 1 4s 1.87173 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39625 0.07779 0.000 0.000 -0.078
8 4 4pz 1.69972 0.02217 -0.005 -0.000 -0.022
8 5 4px 1.81064 0.02976 0.004 -0.000 0.029
8 6 4py 0.14443 0.00492 -0.000 -0.000 0.005
8 7 4pz 0.01422 0.00774 0.001 0.000 -0.008
8 8 4px -0.00333 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
8 Total 7.03151 0.07866 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 102
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453880 0.000000 0.000000
-3.226940 5.589224 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453880 6.453880 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.1454
<dSpData1D:S at geom step 102
<sparsity:sparsity for geom step 102
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 103
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 102
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00343 } 6.00343
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.503 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200443 -3933.201111 -3933.201111 0.000208 -4.711226 0.003141
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 2 -3933.201089 -3933.201101 -3933.201101 0.000275 -4.710722 0.011684
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 3 -3933.201103 -3933.201112 -3933.201112 0.000257 -4.711230 0.000462
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 4 -3933.201112 -3933.201112 -3933.201112 0.000008 -4.711230 0.000134
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 5 -3933.201112 -3933.201112 -3933.201112 0.000005 -4.711229 0.000054
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 6 -3933.201112 -3933.201112 -3933.201112 0.000004 -4.711226 0.000026
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 7 -3933.201112 -3933.201112 -3933.201112 0.000001 -4.711226 0.000022
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 8 -3933.201112 -3933.201112 -3933.201112 0.000001 -4.711225 0.000006
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000013030
max |H_out - H_in| (eV) : 0.0000064814
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.002968 0.001693 0.000018
2 0.004808 -0.002653 -0.004006
3 -0.000922 -0.000936 -0.002130
4 0.001262 -0.001400 0.001635
5 -0.001369 0.001340 -0.001684
6 -0.001038 0.000586 0.000193
7 0.001682 0.000453 -0.003224
8 -0.000229 0.000316 0.000534
----------------------------------------
Tot 0.001226 -0.000601 -0.008663
----------------------------------------
Max 0.004808
Res 0.001960 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.004808 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.05 -0.04 -0.01 -0.00 0.09
(Free)E + p*V (eV/cell) -3933.1893
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000034 0.000056 -0.000002
0.000056 0.000029 -0.000003
-0.000002 -0.000003 -0.000028
siesta: Pressure (static): 0.01746488 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000034 0.000056 -0.000002
0.000056 0.000029 -0.000003
-0.000002 -0.000003 -0.000028
siesta: Pressure (total): 0.01746488 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26066 0.03208 -0.000 -0.000 0.032
1 2 4s 0.84740 0.04273 -0.000 -0.000 0.043
1 3 4py 0.21181 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21176 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.11912 0.68309 0.008 -0.000 0.683
1 7 3dyz 1.01977 0.40977 -0.009 -0.000 0.410
1 8 3dz2 1.19307 0.93745 -0.000 -0.000 0.937
1 9 3dxz 1.01970 0.40967 0.009 -0.000 0.410
1 10 3dx2-y2 1.11905 0.68317 -0.008 -0.000 0.683
1 11 3dxy -0.15800 0.01807 -0.004 0.000 -0.018
1 12 3dyz -0.18209 0.00566 0.004 0.000 0.004
1 13 3dz2 -0.11318 0.02318 0.000 0.000 -0.023
1 14 3dxz -0.18211 0.00561 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15795 0.01809 0.004 -0.000 -0.018
1 Total 5.90587 3.23715 -0.000 -0.001 3.237
2 1 4s -0.26093 0.03208 -0.000 -0.000 0.032
2 2 4s 0.84778 0.04269 -0.000 -0.000 0.043
2 3 4py 0.21179 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21172 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11918 0.68307 0.008 -0.000 0.683
2 7 3dyz 1.01985 0.40970 -0.009 -0.000 0.410
2 8 3dz2 1.19326 0.93749 -0.000 -0.000 0.937
2 9 3dxz 1.01969 0.40957 0.009 -0.000 0.409
2 10 3dx2-y2 1.11912 0.68317 -0.008 -0.000 0.683
2 11 3dxy -0.15804 0.01810 -0.004 0.000 -0.018
2 12 3dyz -0.18214 0.00564 0.004 0.000 0.004
2 13 3dz2 -0.11333 0.02327 0.000 0.000 -0.023
2 14 3dxz -0.18210 0.00561 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15799 0.01812 0.004 -0.000 -0.018
2 Total 5.90601 3.23678 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81188 6.47394 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87170 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00500 -0.000 0.000 0.005
3 3 4py 1.70712 0.00477 0.000 0.004 0.003
3 4 4pz 1.69977 0.02208 0.003 -0.004 -0.022
3 5 4px 1.49934 0.05117 -0.002 -0.000 -0.051
3 6 4py 0.03362 0.00688 0.000 -0.001 -0.007
3 7 4pz 0.01425 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10770 0.00115 0.000 -0.000 0.001
3 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
3 Total 7.03139 0.07857 0.000 -0.000 -0.079
4 1 4s 1.87173 0.01133 0.000 0.000 -0.011
4 2 4s 0.04356 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70672 0.00483 0.000 -0.004 0.003
4 4 4pz 1.69866 0.02199 0.003 0.004 -0.021
4 5 4px 1.49951 0.05073 -0.002 0.000 -0.051
4 6 4py 0.03394 0.00689 0.000 0.001 -0.007
4 7 4pz 0.01481 0.00781 -0.001 -0.001 -0.008
4 8 4px 0.10790 0.00105 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00251 -0.000 -0.000 0.003
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
4 Total 7.03119 0.07801 0.000 0.000 -0.078
5 1 4s 1.87170 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39603 0.07774 0.000 0.000 -0.078
5 4 4pz 1.69969 0.02211 -0.005 -0.000 -0.022
5 5 4px 1.81052 0.02978 0.004 -0.000 0.029
5 6 4py 0.14457 0.00490 -0.000 -0.000 0.005
5 7 4pz 0.01427 0.00776 0.001 0.000 -0.008
5 8 4px -0.00327 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01203 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
5 Total 7.03142 0.07855 -0.001 0.000 -0.079
6 1 4s 1.87172 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04356 0.00500 -0.000 0.000 0.005
6 3 4py 1.70733 0.00477 0.000 0.004 0.003
6 4 4pz 1.69962 0.02217 0.003 -0.004 -0.022
6 5 4px 1.49952 0.05116 -0.002 -0.000 -0.051
6 6 4py 0.03353 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01425 0.00775 -0.001 0.001 -0.008
6 8 4px 0.10761 0.00116 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00265 -0.000 0.000 0.003
6 Total 7.03146 0.07863 0.000 -0.000 -0.079
7 1 4s 1.87175 0.01133 0.000 0.000 -0.011
7 2 4s 0.04356 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70679 0.00483 0.000 -0.004 0.003
7 4 4pz 1.69860 0.02205 0.003 0.004 -0.021
7 5 4px 1.49973 0.05077 -0.002 0.000 -0.051
7 6 4py 0.03390 0.00689 0.000 0.001 -0.007
7 7 4pz 0.01479 0.00780 -0.001 -0.001 -0.008
7 8 4px 0.10776 0.00107 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
7 Total 7.03123 0.07809 0.000 0.000 -0.078
8 1 4s 1.87172 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39622 0.07778 0.000 0.000 -0.078
8 4 4pz 1.69971 0.02214 -0.005 -0.000 -0.022
8 5 4px 1.81052 0.02973 0.004 -0.000 0.029
8 6 4py 0.14444 0.00492 -0.000 -0.000 0.005
8 7 4pz 0.01423 0.00775 0.001 0.000 -0.008
8 8 4px -0.00329 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00242 0.000 -0.000 0.002
8 Total 7.03143 0.07865 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 103
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454052 0.000000 0.000000
-3.227026 5.589373 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454052 6.454052 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.2034
<dSpData1D:S at geom step 103
<sparsity:sparsity for geom step 103
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 104
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 103
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.425 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201705 -3933.201112 -3933.201112 0.000186 -4.711342 0.002804
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 2 -3933.201075 -3933.201104 -3933.201104 0.000247 -4.711344 0.010505
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00346 } 6.00346
scf: 3 -3933.201123 -3933.201113 -3933.201113 0.000231 -4.711339 0.000413
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 4 -3933.201113 -3933.201113 -3933.201113 0.000007 -4.711339 0.000120
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 5 -3933.201113 -3933.201113 -3933.201113 0.000004 -4.711340 0.000046
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 6 -3933.201113 -3933.201113 -3933.201113 0.000004 -4.711342 0.000022
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 7 -3933.201113 -3933.201113 -3933.201113 0.000001 -4.711343 0.000019
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 8 -3933.201113 -3933.201113 -3933.201113 0.000001 -4.711343 0.000006
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000011376
max |H_out - H_in| (eV) : 0.0000059051
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.001419 0.000807 0.000017
2 0.001104 -0.000562 -0.002487
3 -0.000144 -0.000799 -0.000983
4 0.000870 -0.000094 0.000567
5 -0.000092 0.000555 -0.000836
6 -0.000029 -0.000156 -0.000079
7 0.000415 -0.000182 -0.001546
8 0.000265 -0.000058 0.000002
----------------------------------------
Tot 0.000970 -0.000488 -0.005344
----------------------------------------
Max 0.002487
Res 0.000837 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.002487 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.05 -0.04 -0.00 -0.00 0.09
(Free)E + p*V (eV/cell) -3933.1906
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000034 0.000058 -0.000000
0.000058 0.000032 -0.000000
-0.000000 -0.000000 -0.000028
siesta: Pressure (static): 0.01559060 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000034 0.000058 -0.000000
0.000058 0.000032 -0.000000
-0.000000 -0.000000 -0.000028
siesta: Pressure (total): 0.01559060 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26070 0.03208 -0.000 -0.000 0.032
1 2 4s 0.84747 0.04273 -0.000 -0.000 0.043
1 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21816 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21173 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.11913 0.68307 0.008 -0.000 0.683
1 7 3dyz 1.01983 0.40978 -0.009 -0.000 0.410
1 8 3dz2 1.19311 0.93746 -0.000 -0.000 0.937
1 9 3dxz 1.01966 0.40963 0.009 -0.000 0.410
1 10 3dx2-y2 1.11905 0.68316 -0.008 -0.000 0.683
1 11 3dxy -0.15802 0.01807 -0.004 0.000 -0.018
1 12 3dyz -0.18212 0.00565 0.004 0.000 0.004
1 13 3dz2 -0.11321 0.02320 0.000 0.000 -0.023
1 14 3dxz -0.18208 0.00561 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15794 0.01809 0.004 -0.000 -0.018
1 Total 5.90590 3.23707 -0.000 -0.001 3.237
2 1 4s -0.26079 0.03208 -0.000 -0.000 0.032
2 2 4s 0.84761 0.04271 -0.000 -0.000 0.043
2 3 4py 0.21181 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21172 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11915 0.68307 0.008 -0.000 0.683
2 7 3dyz 1.01983 0.40975 -0.009 -0.000 0.410
2 8 3dz2 1.19318 0.93747 -0.000 -0.000 0.937
2 9 3dxz 1.01967 0.40959 0.009 -0.000 0.409
2 10 3dx2-y2 1.11908 0.68315 -0.008 -0.000 0.683
2 11 3dxy -0.15803 0.01809 -0.004 -0.000 -0.018
2 12 3dyz -0.18213 0.00565 0.004 0.000 0.004
2 13 3dz2 -0.11327 0.02323 0.000 0.000 -0.023
2 14 3dxz -0.18208 0.00561 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15795 0.01810 0.004 -0.000 -0.018
2 Total 5.90596 3.23691 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81186 6.47398 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87171 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00500 -0.000 0.000 0.005
3 3 4py 1.70733 0.00478 0.000 0.004 0.003
3 4 4pz 1.69975 0.02214 0.003 -0.004 -0.022
3 5 4px 1.49937 0.05119 -0.002 -0.000 -0.051
3 6 4py 0.03353 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01423 0.00775 -0.001 0.001 -0.008
3 8 4px 0.10767 0.00116 0.000 -0.000 0.001
3 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00265 -0.000 0.000 0.003
3 Total 7.03147 0.07861 0.000 -0.000 -0.079
4 1 4s 1.87171 0.01133 0.000 0.000 -0.011
4 2 4s 0.04357 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70658 0.00485 0.000 -0.004 0.003
4 4 4pz 1.69853 0.02198 0.003 0.004 -0.021
4 5 4px 1.49941 0.05070 -0.002 0.000 -0.051
4 6 4py 0.03403 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01488 0.00781 -0.001 -0.001 -0.008
4 8 4px 0.10797 0.00103 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00889 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
4 Total 7.03107 0.07797 0.000 0.000 -0.078
5 1 4s 1.87172 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39618 0.07778 0.000 0.000 -0.078
5 4 4pz 1.69981 0.02212 -0.005 -0.000 -0.022
5 5 4px 1.81054 0.02973 0.004 -0.000 0.029
5 6 4py 0.14447 0.00492 -0.000 -0.000 0.005
5 7 4pz 0.01420 0.00775 0.001 0.000 -0.008
5 8 4px -0.00330 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01203 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00242 0.000 -0.000 0.002
5 Total 7.03149 0.07862 -0.001 0.000 -0.079
6 1 4s 1.87173 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04356 0.00500 -0.000 0.000 0.005
6 3 4py 1.70739 0.00476 0.000 0.004 0.003
6 4 4pz 1.69977 0.02216 0.003 -0.004 -0.022
6 5 4px 1.49951 0.05121 -0.002 -0.000 -0.051
6 6 4py 0.03348 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01419 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10759 0.00117 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03152 0.07867 0.000 -0.000 -0.079
7 1 4s 1.87172 0.01133 0.000 0.000 -0.011
7 2 4s 0.04357 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70663 0.00485 0.000 -0.004 0.003
7 4 4pz 1.69850 0.02202 0.003 0.004 -0.021
7 5 4px 1.49955 0.05072 -0.002 0.000 -0.051
7 6 4py 0.03401 0.00690 0.000 0.001 -0.007
7 7 4pz 0.01486 0.00781 -0.001 -0.001 -0.008
7 8 4px 0.10789 0.00105 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
7 Total 7.03110 0.07802 0.000 0.000 -0.078
8 1 4s 1.87173 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39624 0.07779 0.000 0.000 -0.078
8 4 4pz 1.69971 0.02217 -0.005 -0.000 -0.022
8 5 4px 1.81063 0.02975 0.004 -0.000 0.029
8 6 4py 0.14443 0.00492 -0.000 -0.000 0.005
8 7 4pz 0.01422 0.00775 0.001 0.000 -0.008
8 8 4px -0.00332 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00242 0.000 -0.000 0.002
8 Total 7.03150 0.07865 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 14. Mean atomic displacement = 0.0005
====================================
Begin CG opt. move = 104
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453950 0.000000 0.000000
-3.226975 5.589285 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453950 6.453950 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.1691
<dSpData1D:S at geom step 104
<sparsity:sparsity for geom step 104
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 105
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 104
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.471 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200852 -3933.201114 -3933.201114 0.000112 -4.711163 0.002153
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 2 -3933.201097 -3933.201107 -3933.201107 0.000173 -4.711131 0.008093
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 3 -3933.201110 -3933.201115 -3933.201115 0.000141 -4.711156 0.000179
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 4 -3933.201115 -3933.201115 -3933.201115 0.000004 -4.711155 0.000082
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 5 -3933.201115 -3933.201115 -3933.201115 0.000004 -4.711155 0.000038
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 6 -3933.201115 -3933.201115 -3933.201115 0.000002 -4.711155 0.000013
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 7 -3933.201115 -3933.201115 -3933.201115 0.000001 -4.711155 0.000009
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007127
max |H_out - H_in| (eV) : 0.0000092414
SCF cycle converged after 7 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.000551 -0.000340 0.000052
2 0.001405 -0.000669 -0.004526
3 -0.001137 -0.000758 -0.001491
4 0.001075 -0.000235 0.000210
5 -0.000699 0.000785 -0.001260
6 -0.000063 0.000287 -0.000529
7 0.000546 0.000203 -0.002116
8 -0.000606 0.000238 -0.000420
----------------------------------------
Tot 0.001072 -0.000490 -0.010080
----------------------------------------
Max 0.004526
Res 0.001244 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.004526 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.05 -0.04 -0.00 -0.00 0.09
(Free)E + p*V (eV/cell) -3933.1900
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000035 0.000057 -0.000001
0.000057 0.000031 -0.000001
-0.000001 -0.000001 -0.000027
siesta: Pressure (static): 0.01644929 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000035 0.000057 -0.000001
0.000057 0.000031 -0.000001
-0.000001 -0.000001 -0.000027
siesta: Pressure (total): 0.01644929 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26070 0.03208 -0.000 -0.000 0.032
1 2 4s 0.84746 0.04273 -0.000 -0.000 0.043
1 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21816 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21174 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.11913 0.68308 0.008 -0.000 0.683
1 7 3dyz 1.01981 0.40978 -0.009 -0.000 0.410
1 8 3dz2 1.19310 0.93745 -0.000 -0.000 0.937
1 9 3dxz 1.01967 0.40964 0.009 -0.000 0.410
1 10 3dx2-y2 1.11906 0.68316 -0.008 -0.000 0.683
1 11 3dxy -0.15802 0.01808 -0.004 0.000 -0.018
1 12 3dyz -0.18211 0.00566 0.004 0.000 0.004
1 13 3dz2 -0.11320 0.02319 0.000 0.000 -0.023
1 14 3dxz -0.18209 0.00560 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15794 0.01808 0.004 -0.000 -0.018
1 Total 5.90589 3.23710 -0.000 -0.001 3.237
2 1 4s -0.26085 0.03208 -0.000 -0.000 0.032
2 2 4s 0.84768 0.04271 -0.000 -0.000 0.043
2 3 4py 0.21181 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21171 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11917 0.68307 0.008 -0.000 0.683
2 7 3dyz 1.01985 0.40974 -0.009 -0.000 0.410
2 8 3dz2 1.19321 0.93748 -0.000 -0.000 0.937
2 9 3dxz 1.01966 0.40959 0.009 -0.000 0.409
2 10 3dx2-y2 1.11909 0.68316 -0.008 -0.000 0.683
2 11 3dxy -0.15804 0.01809 -0.004 -0.000 -0.018
2 12 3dyz -0.18214 0.00565 0.004 0.000 0.004
2 13 3dz2 -0.11329 0.02325 0.000 0.000 -0.023
2 14 3dxz -0.18208 0.00561 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15797 0.01811 0.004 -0.000 -0.018
2 Total 5.90597 3.23688 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81186 6.47397 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87171 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00500 -0.000 0.000 0.005
3 3 4py 1.70722 0.00476 0.000 0.004 0.003
3 4 4pz 1.69984 0.02210 0.003 -0.004 -0.022
3 5 4px 1.49940 0.05120 -0.002 -0.000 -0.051
3 6 4py 0.03357 0.00688 0.000 -0.001 -0.007
3 7 4pz 0.01420 0.00775 -0.001 0.001 -0.008
3 8 4px 0.10765 0.00117 0.000 -0.000 0.001
3 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00265 -0.000 0.000 0.003
3 Total 7.03147 0.07860 0.000 -0.000 -0.079
4 1 4s 1.87171 0.01133 0.000 0.000 -0.011
4 2 4s 0.04357 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70657 0.00486 0.000 -0.004 0.003
4 4 4pz 1.69853 0.02196 0.003 0.004 -0.021
4 5 4px 1.49932 0.05070 -0.002 0.000 -0.051
4 6 4py 0.03404 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01490 0.00782 -0.001 -0.001 -0.008
4 8 4px 0.10802 0.00103 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
4 Total 7.03105 0.07793 0.000 0.000 -0.078
5 1 4s 1.87171 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39610 0.07776 0.000 0.000 -0.078
5 4 4pz 1.69978 0.02211 -0.005 -0.000 -0.022
5 5 4px 1.81055 0.02975 0.004 -0.000 0.029
5 6 4py 0.14452 0.00491 -0.000 -0.000 0.005
5 7 4pz 0.01423 0.00775 0.001 0.000 -0.008
5 8 4px -0.00329 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01203 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
5 Total 7.03147 0.07858 -0.001 0.000 -0.079
6 1 4s 1.87173 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04356 0.00500 -0.000 0.000 0.005
6 3 4py 1.70742 0.00477 0.000 0.004 0.003
6 4 4pz 1.69970 0.02219 0.003 -0.004 -0.022
6 5 4px 1.49958 0.05120 -0.002 -0.000 -0.051
6 6 4py 0.03348 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01420 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10755 0.00117 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03153 0.07868 0.000 -0.000 -0.079
7 1 4s 1.87173 0.01133 0.000 0.000 -0.011
7 2 4s 0.04357 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70670 0.00485 0.000 -0.004 0.003
7 4 4pz 1.69847 0.02203 0.003 0.004 -0.021
7 5 4px 1.49954 0.05074 -0.002 0.000 -0.051
7 6 4py 0.03397 0.00690 0.000 0.001 -0.007
7 7 4pz 0.01487 0.00781 -0.001 -0.001 -0.008
7 8 4px 0.10789 0.00105 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
7 Total 7.03110 0.07804 0.000 0.000 -0.078
8 1 4s 1.87173 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39635 0.07780 0.000 0.000 -0.078
8 4 4pz 1.69977 0.02217 -0.005 -0.000 -0.022
8 5 4px 1.81061 0.02972 0.004 -0.000 0.029
8 6 4py 0.14436 0.00494 -0.000 -0.000 0.005
8 7 4pz 0.01418 0.00774 0.001 0.000 -0.008
8 8 4px -0.00333 0.01072 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00271 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
8 Total 7.03152 0.07869 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 105
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453787 0.000000 0.000000
-3.226893 5.589143 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453787 6.453787 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.1142
<dSpData1D:S at geom step 105
<sparsity:sparsity for geom step 105
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 106
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 105
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.544 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200694 -3933.201116 -3933.201116 0.000180 -4.711381 0.003445
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 2 -3933.201067 -3933.201098 -3933.201098 0.000277 -4.710825 0.012956
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 3 -3933.201111 -3933.201117 -3933.201117 0.000227 -4.711370 0.000286
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 4 -3933.201118 -3933.201117 -3933.201117 0.000006 -4.711367 0.000132
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 5 -3933.201117 -3933.201117 -3933.201117 0.000006 -4.711367 0.000062
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 6 -3933.201117 -3933.201117 -3933.201117 0.000003 -4.711368 0.000023
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 7 -3933.201117 -3933.201117 -3933.201117 0.000001 -4.711368 0.000015
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 8 -3933.201117 -3933.201117 -3933.201117 0.000001 -4.711369 0.000004
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000014317
max |H_out - H_in| (eV) : 0.0000044290
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.003747 -0.002202 0.000118
2 0.001819 -0.000809 -0.006980
3 -0.002720 -0.000683 -0.002298
4 0.001397 -0.000457 -0.000356
5 -0.001666 0.001149 -0.001945
6 -0.000115 0.000994 -0.001240
7 0.000753 0.000816 -0.003026
8 -0.002004 0.000708 -0.001100
----------------------------------------
Tot 0.001211 -0.000483 -0.016828
----------------------------------------
Max 0.006980
Res 0.002175 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.006980 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.05 -0.04 -0.01 -0.00 0.09
(Free)E + p*V (eV/cell) -3933.1890
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000036 0.000057 -0.000003
0.000057 0.000029 -0.000004
-0.000003 -0.000004 -0.000027
siesta: Pressure (static): 0.01790642 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000036 0.000057 -0.000003
0.000057 0.000029 -0.000004
-0.000003 -0.000004 -0.000027
siesta: Pressure (total): 0.01790642 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26071 0.03209 -0.000 -0.000 0.032
1 2 4s 0.84745 0.04273 -0.000 -0.000 0.043
1 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21175 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.11913 0.68310 0.008 -0.000 0.683
1 7 3dyz 1.01977 0.40978 -0.009 -0.000 0.410
1 8 3dz2 1.19308 0.93745 -0.000 -0.000 0.937
1 9 3dxz 1.01970 0.40967 0.009 -0.000 0.410
1 10 3dx2-y2 1.11906 0.68316 -0.008 -0.000 0.683
1 11 3dxy -0.15802 0.01809 -0.004 0.000 -0.018
1 12 3dyz -0.18209 0.00566 0.004 0.000 0.004
1 13 3dz2 -0.11318 0.02318 0.000 0.000 -0.023
1 14 3dxz -0.18211 0.00560 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15794 0.01808 0.004 -0.000 -0.018
1 Total 5.90586 3.23715 -0.000 -0.001 3.237
2 1 4s -0.26095 0.03208 -0.000 -0.000 0.032
2 2 4s 0.84779 0.04269 -0.000 -0.000 0.043
2 3 4py 0.21182 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21170 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11919 0.68308 0.008 -0.000 0.683
2 7 3dyz 1.01987 0.40971 -0.009 -0.000 0.410
2 8 3dz2 1.19325 0.93748 -0.000 -0.000 0.937
2 9 3dxz 1.01965 0.40958 0.009 -0.000 0.409
2 10 3dx2-y2 1.11911 0.68316 -0.008 -0.000 0.683
2 11 3dxy -0.15805 0.01810 -0.004 -0.000 -0.018
2 12 3dyz -0.18215 0.00565 0.004 0.000 0.004
2 13 3dz2 -0.11332 0.02326 0.000 0.000 -0.023
2 14 3dxz -0.18208 0.00561 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15799 0.01812 0.004 -0.000 -0.018
2 Total 5.90600 3.23681 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81186 6.47396 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87171 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00501 -0.000 0.000 0.005
3 3 4py 1.70705 0.00474 0.000 0.004 0.003
3 4 4pz 1.69999 0.02204 0.003 -0.004 -0.021
3 5 4px 1.49944 0.05121 -0.002 -0.000 -0.051
3 6 4py 0.03363 0.00688 0.000 -0.001 -0.007
3 7 4pz 0.01416 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10761 0.00118 0.000 -0.000 0.001
3 9 4Pdxy 0.01231 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00265 -0.000 0.000 0.003
3 Total 7.03146 0.07859 0.000 -0.000 -0.079
4 1 4s 1.87171 0.01133 0.000 0.000 -0.011
4 2 4s 0.04357 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70654 0.00487 0.000 -0.004 0.003
4 4 4pz 1.69853 0.02192 0.003 0.004 -0.021
4 5 4px 1.49919 0.05070 -0.002 0.000 -0.051
4 6 4py 0.03406 0.00691 0.000 0.001 -0.007
4 7 4pz 0.01493 0.00783 -0.001 -0.001 -0.008
4 8 4px 0.10810 0.00102 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.003
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00266 -0.000 -0.000 0.003
4 Total 7.03101 0.07788 0.000 0.000 -0.078
5 1 4s 1.87170 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39596 0.07773 0.000 0.000 -0.078
5 4 4pz 1.69974 0.02211 -0.005 -0.000 -0.022
5 5 4px 1.81057 0.02979 0.004 -0.000 0.029
5 6 4py 0.14461 0.00490 -0.000 -0.000 0.005
5 7 4pz 0.01426 0.00776 0.001 0.000 -0.008
5 8 4px -0.00328 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01203 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
5 Total 7.03145 0.07853 -0.001 0.000 -0.079
6 1 4s 1.87175 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04355 0.00500 -0.000 0.000 0.005
6 3 4py 1.70747 0.00478 0.000 0.004 0.003
6 4 4pz 1.69959 0.02225 0.003 -0.004 -0.022
6 5 4px 1.49969 0.05118 -0.002 -0.000 -0.051
6 6 4py 0.03348 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01422 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10750 0.00117 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03155 0.07870 0.000 -0.000 -0.079
7 1 4s 1.87175 0.01133 0.000 0.000 -0.011
7 2 4s 0.04356 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70682 0.00486 0.000 -0.004 0.003
7 4 4pz 1.69841 0.02205 0.003 0.004 -0.021
7 5 4px 1.49954 0.05076 -0.002 0.000 -0.051
7 6 4py 0.03391 0.00689 0.000 0.001 -0.007
7 7 4pz 0.01488 0.00780 -0.001 -0.001 -0.008
7 8 4px 0.10788 0.00105 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
7 Total 7.03111 0.07806 0.000 0.000 -0.078
8 1 4s 1.87175 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00500 0.000 -0.000 0.005
8 3 4py 1.39652 0.07783 0.000 0.000 -0.078
8 4 4pz 1.69986 0.02216 -0.005 -0.000 -0.022
8 5 4px 1.81058 0.02966 0.004 -0.000 0.029
8 6 4py 0.14424 0.00495 -0.000 -0.000 0.005
8 7 4pz 0.01413 0.00774 0.001 0.000 -0.008
8 8 4px -0.00335 0.01071 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00271 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00229 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
8 Total 7.03156 0.07875 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 106
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453525 0.000000 0.000000
-3.226762 5.588916 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453525 6.453525 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.0264
<dSpData1D:S at geom step 106
<sparsity:sparsity for geom step 106
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 107
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 106
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00343 } 6.00343
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.662 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200438 -3933.201118 -3933.201118 0.000289 -4.710933 0.005514
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 2 -3933.200982 -3933.201072 -3933.201072 0.000443 -4.710867 0.020735
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 3 -3933.201115 -3933.201121 -3933.201121 0.000362 -4.710916 0.000457
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 4 -3933.201121 -3933.201121 -3933.201121 0.000010 -4.710913 0.000209
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 5 -3933.201121 -3933.201121 -3933.201121 0.000010 -4.710912 0.000099
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 6 -3933.201121 -3933.201121 -3933.201121 0.000005 -4.710914 0.000035
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 7 -3933.201121 -3933.201121 -3933.201121 0.000002 -4.710915 0.000023
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 8 -3933.201121 -3933.201121 -3933.201121 0.000002 -4.710915 0.000007
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000022548
max |H_out - H_in| (eV) : 0.0000069957
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.008921 -0.005217 0.000220
2 0.002513 -0.001080 -0.009932
3 -0.005254 -0.000569 -0.003598
4 0.001917 -0.000812 -0.001269
5 -0.003212 0.001737 -0.003040
6 -0.000194 0.002124 -0.002377
7 0.001085 0.001796 -0.004480
8 -0.004237 0.001460 -0.002183
----------------------------------------
Tot 0.001539 -0.000562 -0.026658
----------------------------------------
Max 0.009932
Res 0.003774 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.009932 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.04 -0.04 -0.01 -0.01 0.09
(Free)E + p*V (eV/cell) -3933.1873
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000038 0.000057 -0.000005
0.000057 0.000026 -0.000007
-0.000005 -0.000007 -0.000027
siesta: Pressure (static): 0.02040815 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000038 0.000057 -0.000005
0.000057 0.000026 -0.000007
-0.000005 -0.000007 -0.000027
siesta: Pressure (total): 0.02040815 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26073 0.03209 -0.000 -0.000 0.032
1 2 4s 0.84743 0.04273 -0.000 -0.000 0.043
1 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21176 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11912 0.68312 0.008 -0.000 0.683
1 7 3dyz 1.01972 0.40979 -0.009 -0.000 0.410
1 8 3dz2 1.19305 0.93744 -0.000 -0.000 0.937
1 9 3dxz 1.01973 0.40970 0.009 -0.000 0.410
1 10 3dx2-y2 1.11907 0.68315 -0.008 -0.000 0.683
1 11 3dxy -0.15803 0.01810 -0.004 0.000 -0.018
1 12 3dyz -0.18206 0.00567 0.004 0.000 0.004
1 13 3dz2 -0.11316 0.02316 0.000 0.000 -0.023
1 14 3dxz -0.18214 0.00558 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15794 0.01807 0.004 -0.000 -0.018
1 Total 5.90582 3.23723 -0.000 -0.001 3.237
2 1 4s -0.26111 0.03209 -0.000 -0.000 0.032
2 2 4s 0.84796 0.04268 -0.000 -0.000 0.043
2 3 4py 0.21182 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21169 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11922 0.68308 0.008 -0.000 0.683
2 7 3dyz 1.01992 0.40968 -0.009 -0.000 0.410
2 8 3dz2 1.19332 0.93749 -0.000 -0.000 0.937
2 9 3dxz 1.01962 0.40958 0.009 -0.000 0.409
2 10 3dx2-y2 1.11914 0.68317 -0.008 -0.000 0.683
2 11 3dxy -0.15806 0.01811 -0.004 -0.000 -0.018
2 12 3dyz -0.18217 0.00564 0.004 0.000 0.004
2 13 3dz2 -0.11337 0.02329 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00561 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15803 0.01815 0.004 -0.000 -0.018
2 Total 5.90603 3.23670 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81186 6.47393 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87170 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70677 0.00471 0.000 0.004 0.003
3 4 4pz 1.70022 0.02194 0.003 -0.004 -0.021
3 5 4px 1.49951 0.05124 -0.002 -0.000 -0.051
3 6 4py 0.03372 0.00689 0.000 -0.001 -0.007
3 7 4pz 0.01410 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10755 0.00119 0.000 -0.000 0.001
3 9 4Pdxy 0.01231 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
3 Total 7.03145 0.07858 0.000 -0.000 -0.079
4 1 4s 1.87171 0.01133 0.000 0.000 -0.011
4 2 4s 0.04356 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70650 0.00490 0.000 -0.004 0.003
4 4 4pz 1.69852 0.02185 0.003 0.004 -0.021
4 5 4px 1.49897 0.05070 -0.002 0.000 -0.051
4 6 4py 0.03408 0.00693 0.000 0.001 -0.007
4 7 4pz 0.01498 0.00784 -0.001 -0.001 -0.008
4 8 4px 0.10822 0.00101 0.000 0.000 0.001
4 9 4Pdxy 0.01235 0.00252 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.003
4 12 4Pdxz 0.00947 0.00203 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00266 -0.000 -0.000 0.003
4 Total 7.03096 0.07780 0.000 0.000 -0.078
5 1 4s 1.87169 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39575 0.07769 0.000 0.000 -0.078
5 4 4pz 1.69967 0.02209 -0.005 -0.000 -0.022
5 5 4px 1.81059 0.02986 0.004 -0.000 0.030
5 6 4py 0.14475 0.00487 -0.000 -0.000 0.005
5 7 4pz 0.01432 0.00776 0.001 0.000 -0.008
5 8 4px -0.00327 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00231 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
5 Total 7.03142 0.07843 -0.001 0.000 -0.078
6 1 4s 1.87176 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04355 0.00500 -0.000 0.000 0.005
6 3 4py 1.70755 0.00479 0.000 0.004 0.003
6 4 4pz 1.69942 0.02233 0.003 -0.004 -0.022
6 5 4px 1.49987 0.05116 -0.002 -0.000 -0.051
6 6 4py 0.03347 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01425 0.00773 -0.001 0.001 -0.008
6 8 4px 0.10741 0.00118 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03158 0.07872 0.000 -0.000 -0.079
7 1 4s 1.87178 0.01133 0.000 0.000 -0.011
7 2 4s 0.04355 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70701 0.00486 0.000 -0.004 0.003
7 4 4pz 1.69832 0.02207 0.003 0.004 -0.021
7 5 4px 1.49953 0.05080 -0.002 0.000 -0.051
7 6 4py 0.03382 0.00688 0.000 0.001 -0.007
7 7 4pz 0.01489 0.00780 -0.001 -0.001 -0.008
7 8 4px 0.10786 0.00105 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00888 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
7 Total 7.03113 0.07810 0.000 0.000 -0.078
8 1 4s 1.87177 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00501 0.000 -0.000 0.005
8 3 4py 1.39679 0.07788 0.000 0.000 -0.078
8 4 4pz 1.70000 0.02215 -0.005 -0.000 -0.022
8 5 4px 1.81053 0.02957 0.004 -0.000 0.029
8 6 4py 0.14406 0.00498 -0.000 -0.000 0.005
8 7 4pz 0.01404 0.00773 0.001 0.000 -0.008
8 8 4px -0.00339 0.01070 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00271 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00229 -0.000 -0.000 0.002
8 11 4Pdz2 0.01201 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
8 Total 7.03161 0.07885 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 107
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453258 0.000000 0.000000
-3.226629 5.588685 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453258 6.453258 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.9369
<dSpData1D:S at geom step 107
<sparsity:sparsity for geom step 107
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 108
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 107
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00343 } 6.00343
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.782 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200422 -3933.201120 -3933.201120 0.000295 -4.710999 0.005623
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 2 -3933.200977 -3933.201071 -3933.201071 0.000451 -4.710431 0.021147
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 3 -3933.201117 -3933.201122 -3933.201122 0.000369 -4.710983 0.000466
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 4 -3933.201123 -3933.201122 -3933.201122 0.000010 -4.710980 0.000214
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 5 -3933.201122 -3933.201122 -3933.201122 0.000010 -4.710979 0.000101
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 6 -3933.201122 -3933.201122 -3933.201122 0.000005 -4.710981 0.000036
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 7 -3933.201123 -3933.201122 -3933.201122 0.000002 -4.710982 0.000024
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 8 -3933.201122 -3933.201122 -3933.201122 0.000002 -4.710982 0.000007
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000022849
max |H_out - H_in| (eV) : 0.0000071536
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.014199 -0.008298 0.000338
2 0.003475 -0.001532 -0.011411
3 -0.007836 -0.000459 -0.004930
4 0.002450 -0.001174 -0.002199
5 -0.004788 0.002337 -0.004160
6 -0.000277 0.003278 -0.003534
7 0.001426 0.002791 -0.005958
8 -0.006517 0.002224 -0.003287
----------------------------------------
Tot 0.002132 -0.000834 -0.035141
----------------------------------------
Max 0.014199
Res 0.005346 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.014199 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.04 -0.04 -0.02 -0.01 0.09
(Free)E + p*V (eV/cell) -3933.1855
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000040 0.000057 -0.000007
0.000057 0.000023 -0.000010
-0.000007 -0.000010 -0.000027
siesta: Pressure (static): 0.02319994 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000040 0.000057 -0.000007
0.000057 0.000023 -0.000010
-0.000007 -0.000010 -0.000027
siesta: Pressure (total): 0.02319994 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26074 0.03210 -0.000 -0.000 0.032
1 2 4s 0.84741 0.04273 -0.000 -0.000 0.043
1 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21177 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11911 0.68315 0.008 -0.000 0.683
1 7 3dyz 1.01966 0.40979 -0.009 -0.000 0.410
1 8 3dz2 1.19302 0.93743 -0.000 -0.000 0.937
1 9 3dxz 1.01977 0.40974 0.009 -0.000 0.410
1 10 3dx2-y2 1.11908 0.68315 -0.008 -0.000 0.683
1 11 3dxy -0.15803 0.01811 -0.004 0.000 -0.018
1 12 3dyz -0.18203 0.00568 0.004 0.000 0.004
1 13 3dz2 -0.11313 0.02314 0.000 0.000 -0.023
1 14 3dxz -0.18217 0.00557 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15795 0.01807 0.004 -0.000 -0.018
1 Total 5.90578 3.23731 -0.000 -0.001 3.237
2 1 4s -0.26127 0.03210 -0.000 -0.000 0.032
2 2 4s 0.84815 0.04266 -0.000 -0.000 0.043
2 3 4py 0.21182 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21167 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11926 0.68309 0.008 -0.000 0.683
2 7 3dyz 1.01996 0.40964 -0.009 -0.000 0.410
2 8 3dz2 1.19339 0.93750 -0.000 -0.000 0.938
2 9 3dxz 1.01960 0.40958 0.009 -0.000 0.409
2 10 3dx2-y2 1.11917 0.68318 -0.008 -0.000 0.683
2 11 3dxy -0.15807 0.01812 -0.004 -0.000 -0.018
2 12 3dyz -0.18219 0.00564 0.004 0.000 0.004
2 13 3dz2 -0.11342 0.02332 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15807 0.01818 0.004 -0.000 -0.018
2 Total 5.90607 3.23659 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81185 6.47390 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87170 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70649 0.00467 0.000 0.004 0.003
3 4 4pz 1.70045 0.02184 0.003 -0.004 -0.021
3 5 4px 1.49958 0.05126 -0.002 -0.000 -0.051
3 6 4py 0.03382 0.00689 0.000 -0.001 -0.007
3 7 4pz 0.01404 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10748 0.00121 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00891 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
3 Total 7.03144 0.07857 0.000 -0.000 -0.079
4 1 4s 1.87171 0.01133 0.000 0.000 -0.011
4 2 4s 0.04356 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70646 0.00493 0.000 -0.004 0.003
4 4 4pz 1.69851 0.02178 0.003 0.004 -0.021
4 5 4px 1.49874 0.05070 -0.002 0.000 -0.051
4 6 4py 0.03411 0.00694 0.000 0.001 -0.007
4 7 4pz 0.01503 0.00785 -0.001 -0.001 -0.008
4 8 4px 0.10835 0.00100 0.000 0.000 0.001
4 9 4Pdxy 0.01235 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01208 0.00251 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00203 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00267 -0.000 -0.000 0.003
4 Total 7.03090 0.07771 0.000 0.000 -0.078
5 1 4s 1.87168 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00501 0.000 -0.000 0.005
5 3 4py 1.39553 0.07765 0.000 0.000 -0.078
5 4 4pz 1.69961 0.02208 -0.005 -0.000 -0.022
5 5 4px 1.81062 0.02992 0.004 -0.000 0.030
5 6 4py 0.14490 0.00485 -0.000 -0.000 0.005
5 7 4pz 0.01438 0.00777 0.001 0.000 -0.008
5 8 4px -0.00326 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00273 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00231 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
5 Total 7.03138 0.07834 -0.001 0.000 -0.078
6 1 4s 1.87178 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04354 0.00500 -0.000 0.000 0.005
6 3 4py 1.70762 0.00481 0.000 0.004 0.003
6 4 4pz 1.69925 0.02241 0.002 -0.004 -0.022
6 5 4px 1.50005 0.05113 -0.002 -0.000 -0.051
6 6 4py 0.03346 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01428 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10732 0.00118 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03161 0.07875 0.000 -0.000 -0.079
7 1 4s 1.87181 0.01132 0.000 0.000 -0.011
7 2 4s 0.04354 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70720 0.00487 0.000 -0.004 0.003
7 4 4pz 1.69823 0.02210 0.003 0.004 -0.022
7 5 4px 1.49953 0.05083 -0.002 0.000 -0.051
7 6 4py 0.03372 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01491 0.00780 -0.001 -0.001 -0.008
7 8 4px 0.10785 0.00105 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00888 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
7 Total 7.03114 0.07814 0.000 0.000 -0.078
8 1 4s 1.87179 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04353 0.00501 0.000 -0.000 0.005
8 3 4py 1.39707 0.07793 0.000 0.000 -0.078
8 4 4pz 1.70014 0.02214 -0.005 -0.000 -0.022
8 5 4px 1.81048 0.02947 0.004 -0.000 0.029
8 6 4py 0.14387 0.00501 -0.000 -0.000 0.005
8 7 4pz 0.01395 0.00773 0.001 0.000 -0.008
8 8 4px -0.00342 0.01068 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00270 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00229 -0.000 -0.000 0.002
8 11 4Pdz2 0.01200 0.00245 -0.000 -0.000 0.002
8 12 4Pdxz 0.00859 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00241 0.000 -0.000 0.002
8 Total 7.03167 0.07895 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 108
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453347 0.000000 0.000000
-3.226674 5.588762 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453347 6.453347 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.9668
<dSpData1D:S at geom step 108
<sparsity:sparsity for geom step 108
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 109
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 108
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.742 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201354 -3933.201122 -3933.201122 0.000098 -4.711120 0.001883
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 2 -3933.201098 -3933.201117 -3933.201117 0.000152 -4.711149 0.007080
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 3 -3933.201129 -3933.201122 -3933.201122 0.000124 -4.711126 0.000156
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 4 -3933.201122 -3933.201122 -3933.201122 0.000003 -4.711127 0.000073
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 5 -3933.201123 -3933.201122 -3933.201122 0.000003 -4.711127 0.000033
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 6 -3933.201123 -3933.201122 -3933.201122 0.000002 -4.711127 0.000012
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
scf: 7 -3933.201122 -3933.201122 -3933.201122 0.000001 -4.711127 0.000008
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000006321
max |H_out - H_in| (eV) : 0.0000082247
SCF cycle converged after 7 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.012433 -0.007266 0.000299
2 0.003141 -0.001378 -0.011105
3 -0.006970 -0.000495 -0.004477
4 0.002269 -0.001052 -0.001885
5 -0.004257 0.002135 -0.003787
6 -0.000248 0.002891 -0.003142
7 0.001309 0.002456 -0.005462
8 -0.005751 0.001967 -0.002919
----------------------------------------
Tot 0.001927 -0.000742 -0.032479
----------------------------------------
Max 0.012433
Res 0.004829 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.012433 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.04 -0.04 -0.01 -0.01 0.09
(Free)E + p*V (eV/cell) -3933.1861
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000039 0.000057 -0.000006
0.000057 0.000024 -0.000009
-0.000006 -0.000009 -0.000027
siesta: Pressure (static): 0.02223961 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000039 0.000057 -0.000006
0.000057 0.000024 -0.000009
-0.000006 -0.000009 -0.000027
siesta: Pressure (total): 0.02223961 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26074 0.03210 -0.000 -0.000 0.032
1 2 4s 0.84742 0.04273 -0.000 -0.000 0.043
1 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21177 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11911 0.68314 0.008 -0.000 0.683
1 7 3dyz 1.01968 0.40979 -0.009 -0.000 0.410
1 8 3dz2 1.19303 0.93743 -0.000 -0.000 0.937
1 9 3dxz 1.01976 0.40973 0.009 -0.000 0.410
1 10 3dx2-y2 1.11908 0.68315 -0.008 -0.000 0.683
1 11 3dxy -0.15803 0.01811 -0.004 0.000 -0.018
1 12 3dyz -0.18204 0.00568 0.004 0.000 0.004
1 13 3dz2 -0.11314 0.02315 0.000 0.000 -0.023
1 14 3dxz -0.18216 0.00557 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15794 0.01807 0.004 -0.000 -0.018
1 Total 5.90580 3.23728 -0.000 -0.001 3.237
2 1 4s -0.26121 0.03210 -0.000 -0.000 0.032
2 2 4s 0.84809 0.04266 -0.000 -0.000 0.043
2 3 4py 0.21182 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21167 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11925 0.68309 0.008 -0.000 0.683
2 7 3dyz 1.01995 0.40965 -0.009 -0.000 0.410
2 8 3dz2 1.19336 0.93750 -0.000 -0.000 0.937
2 9 3dxz 1.01961 0.40958 0.009 -0.000 0.409
2 10 3dx2-y2 1.11916 0.68318 -0.008 -0.000 0.683
2 11 3dxy -0.15806 0.01812 -0.004 -0.000 -0.018
2 12 3dyz -0.18218 0.00564 0.004 0.000 0.004
2 13 3dz2 -0.11340 0.02331 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15805 0.01817 0.004 -0.000 -0.018
2 Total 5.90606 3.23663 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81185 6.47391 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87170 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70658 0.00468 0.000 0.004 0.003
3 4 4pz 1.70037 0.02188 0.003 -0.004 -0.021
3 5 4px 1.49956 0.05125 -0.002 -0.000 -0.051
3 6 4py 0.03379 0.00689 0.000 -0.001 -0.007
3 7 4pz 0.01406 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10750 0.00120 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
3 Total 7.03145 0.07857 0.000 -0.000 -0.079
4 1 4s 1.87171 0.01133 0.000 0.000 -0.011
4 2 4s 0.04356 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70647 0.00492 0.000 -0.004 0.003
4 4 4pz 1.69851 0.02181 0.003 0.004 -0.021
4 5 4px 1.49882 0.05070 -0.002 0.000 -0.051
4 6 4py 0.03410 0.00693 0.000 0.001 -0.007
4 7 4pz 0.01501 0.00785 -0.001 -0.001 -0.008
4 8 4px 0.10831 0.00101 0.000 0.000 0.001
4 9 4Pdxy 0.01235 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01208 0.00251 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00203 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00267 -0.000 -0.000 0.003
4 Total 7.03092 0.07774 0.000 0.000 -0.078
5 1 4s 1.87169 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00501 0.000 -0.000 0.005
5 3 4py 1.39560 0.07766 0.000 0.000 -0.078
5 4 4pz 1.69963 0.02208 -0.005 -0.000 -0.022
5 5 4px 1.81061 0.02990 0.004 -0.000 0.030
5 6 4py 0.14485 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01436 0.00777 0.001 0.000 -0.008
5 8 4px -0.00326 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00231 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
5 Total 7.03139 0.07837 -0.001 0.000 -0.078
6 1 4s 1.87178 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04354 0.00500 -0.000 0.000 0.005
6 3 4py 1.70760 0.00480 0.000 0.004 0.003
6 4 4pz 1.69931 0.02239 0.002 -0.004 -0.022
6 5 4px 1.49999 0.05114 -0.002 -0.000 -0.051
6 6 4py 0.03347 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01427 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10735 0.00118 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03160 0.07874 0.000 -0.000 -0.079
7 1 4s 1.87180 0.01132 0.000 0.000 -0.011
7 2 4s 0.04354 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70714 0.00487 0.000 -0.004 0.003
7 4 4pz 1.69826 0.02209 0.003 0.004 -0.022
7 5 4px 1.49953 0.05082 -0.002 0.000 -0.051
7 6 4py 0.03376 0.00687 0.000 0.001 -0.007
7 7 4pz 0.01490 0.00780 -0.001 -0.001 -0.008
7 8 4px 0.10786 0.00105 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00888 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
7 Total 7.03114 0.07813 0.000 0.000 -0.078
8 1 4s 1.87179 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00501 0.000 -0.000 0.005
8 3 4py 1.39698 0.07791 0.000 0.000 -0.078
8 4 4pz 1.70009 0.02215 -0.005 -0.000 -0.022
8 5 4px 1.81050 0.02950 0.004 -0.000 0.029
8 6 4py 0.14394 0.00500 -0.000 -0.000 0.005
8 7 4pz 0.01398 0.00773 0.001 0.000 -0.008
8 8 4px -0.00341 0.01069 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00270 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00229 -0.000 -0.000 0.002
8 11 4Pdz2 0.01200 0.00246 -0.000 -0.000 0.002
8 12 4Pdxz 0.00859 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00241 0.000 -0.000 0.002
8 Total 7.03165 0.07892 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 15. Mean atomic displacement = 0.0011
====================================
Begin CG opt. move = 109
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453108 0.000000 0.000000
-3.226554 5.588555 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453108 6.453108 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8867
<dSpData1D:S at geom step 109
<sparsity:sparsity for geom step 109
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 110
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 109
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00135 6.00343 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.849 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200491 -3933.201124 -3933.201124 0.000288 -4.710822 0.004956
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
scf: 2 -3933.200996 -3933.201081 -3933.201081 0.000433 -4.710781 0.019620
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
scf: 3 -3933.201121 -3933.201127 -3933.201127 0.000354 -4.710811 0.000341
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
scf: 4 -3933.201127 -3933.201127 -3933.201127 0.000009 -4.710808 0.000182
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
scf: 5 -3933.201126 -3933.201127 -3933.201127 0.000008 -4.710808 0.000086
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
scf: 6 -3933.201127 -3933.201127 -3933.201127 0.000004 -4.710810 0.000032
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
scf: 7 -3933.201127 -3933.201127 -3933.201127 0.000002 -4.710810 0.000022
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
scf: 8 -3933.201127 -3933.201127 -3933.201127 0.000002 -4.710811 0.000007
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000018899
max |H_out - H_in| (eV) : 0.0000065020
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.015840 -0.009269 0.000304
2 0.003638 -0.001561 -0.011864
3 -0.008962 -0.000504 -0.005955
4 0.002834 -0.001483 -0.002729
5 -0.005530 0.002579 -0.004767
6 -0.000106 0.003884 -0.004355
7 0.001751 0.003406 -0.006950
8 -0.007597 0.002309 -0.003803
----------------------------------------
Tot 0.001867 -0.000640 -0.040119
----------------------------------------
Max 0.015840
Res 0.005991 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.015840 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.03 -0.04 -0.02 -0.01 0.09
(Free)E + p*V (eV/cell) -3933.1844
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000040 0.000057 -0.000008
0.000057 0.000022 -0.000012
-0.000008 -0.000012 -0.000027
siesta: Pressure (static): 0.02474802 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000040 0.000057 -0.000008
0.000057 0.000022 -0.000012
-0.000008 -0.000012 -0.000027
siesta: Pressure (total): 0.02474802 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26077 0.03211 -0.000 -0.000 0.032
1 2 4s 0.84742 0.04273 -0.000 -0.000 0.043
1 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21178 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11911 0.68317 0.008 -0.000 0.683
1 7 3dyz 1.01963 0.40979 -0.009 -0.000 0.410
1 8 3dz2 1.19302 0.93743 -0.000 -0.000 0.937
1 9 3dxz 1.01980 0.40976 0.009 -0.000 0.410
1 10 3dx2-y2 1.11909 0.68315 -0.008 -0.000 0.683
1 11 3dxy -0.15803 0.01812 -0.004 0.000 -0.018
1 12 3dyz -0.18201 0.00569 0.004 0.000 0.004
1 13 3dz2 -0.11312 0.02314 0.000 0.000 -0.023
1 14 3dxz -0.18219 0.00556 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15795 0.01806 0.004 -0.000 -0.018
1 Total 5.90577 3.23734 -0.000 -0.001 3.237
2 1 4s -0.26135 0.03210 -0.000 -0.000 0.032
2 2 4s 0.84823 0.04265 -0.000 -0.000 0.043
2 3 4py 0.21182 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21166 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11927 0.68310 0.008 -0.000 0.683
2 7 3dyz 1.01998 0.40962 -0.009 -0.000 0.410
2 8 3dz2 1.19342 0.93751 -0.000 -0.000 0.938
2 9 3dxz 1.01959 0.40957 0.009 -0.000 0.409
2 10 3dx2-y2 1.11919 0.68318 -0.008 -0.000 0.683
2 11 3dxy -0.15807 0.01813 -0.004 -0.000 -0.018
2 12 3dyz -0.18220 0.00564 0.004 0.000 0.004
2 13 3dz2 -0.11344 0.02333 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15809 0.01819 0.004 -0.000 -0.018
2 Total 5.90608 3.23655 -0.000 -0.001 3.237
----------------------------------------------------------------
Total 11.81185 6.47388 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87169 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70630 0.00466 0.000 0.004 0.003
3 4 4pz 1.70055 0.02179 0.003 -0.004 -0.021
3 5 4px 1.49959 0.05126 -0.002 -0.000 -0.051
3 6 4py 0.03389 0.00690 0.000 -0.001 -0.007
3 7 4pz 0.01402 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10747 0.00121 0.001 -0.000 0.001
3 9 4Pdxy 0.01232 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00891 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00266 -0.000 0.000 0.003
3 Total 7.03142 0.07854 0.000 -0.000 -0.079
4 1 4s 1.87171 0.01133 0.000 0.000 -0.011
4 2 4s 0.04355 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70646 0.00494 0.000 -0.004 0.003
4 4 4pz 1.69853 0.02174 0.003 0.004 -0.021
4 5 4px 1.49860 0.05071 -0.002 0.000 -0.051
4 6 4py 0.03411 0.00694 0.000 0.001 -0.007
4 7 4pz 0.01504 0.00786 -0.001 -0.001 -0.008
4 8 4px 0.10843 0.00100 0.000 0.000 0.001
4 9 4Pdxy 0.01236 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01208 0.00251 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00203 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00267 -0.000 -0.000 0.003
4 Total 7.03088 0.07767 0.000 0.000 -0.078
5 1 4s 1.87168 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00501 0.000 -0.000 0.005
5 3 4py 1.39542 0.07762 0.000 0.000 -0.078
5 4 4pz 1.69959 0.02206 -0.005 -0.000 -0.021
5 5 4px 1.81062 0.02995 0.004 -0.000 0.030
5 6 4py 0.14497 0.00484 -0.000 -0.000 0.005
5 7 4pz 0.01440 0.00777 0.001 0.000 -0.008
5 8 4px -0.00325 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00273 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00231 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
5 Total 7.03137 0.07828 -0.001 0.000 -0.078
6 1 4s 1.87179 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04354 0.00500 -0.000 0.000 0.005
6 3 4py 1.70765 0.00481 0.000 0.004 0.003
6 4 4pz 1.69916 0.02246 0.002 -0.004 -0.022
6 5 4px 1.50021 0.05111 -0.002 -0.000 -0.051
6 6 4py 0.03346 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01429 0.00771 -0.001 0.001 -0.008
6 8 4px 0.10724 0.00118 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03163 0.07877 0.000 -0.000 -0.079
7 1 4s 1.87183 0.01132 0.000 0.000 -0.011
7 2 4s 0.04353 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70733 0.00488 0.000 -0.004 0.003
7 4 4pz 1.69820 0.02212 0.003 0.004 -0.022
7 5 4px 1.49955 0.05086 -0.002 0.000 -0.051
7 6 4py 0.03366 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01490 0.00780 -0.001 -0.001 -0.008
7 8 4px 0.10783 0.00105 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00888 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
7 Total 7.03117 0.07818 0.000 0.000 -0.078
8 1 4s 1.87180 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04353 0.00501 0.000 -0.000 0.005
8 3 4py 1.39720 0.07795 0.000 0.000 -0.078
8 4 4pz 1.70018 0.02214 -0.005 -0.000 -0.022
8 5 4px 1.81045 0.02943 0.004 -0.000 0.029
8 6 4py 0.14379 0.00503 -0.000 -0.000 0.005
8 7 4pz 0.01391 0.00772 0.001 0.000 -0.008
8 8 4px -0.00343 0.01068 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00270 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01200 0.00245 -0.000 -0.000 0.002
8 12 4Pdxz 0.00859 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00241 0.000 -0.000 0.002
8 Total 7.03169 0.07900 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 110
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452869 0.000000 0.000000
-3.226434 5.588348 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452869 6.452869 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8065
<dSpData1D:S at geom step 110
<sparsity:sparsity for geom step 110
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 111
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 110
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00343 } 6.00343
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.957 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200489 -3933.201126 -3933.201126 0.000288 -4.710522 0.004958
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
scf: 2 -3933.200998 -3933.201083 -3933.201083 0.000433 -4.710486 0.019632
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
scf: 3 -3933.201124 -3933.201129 -3933.201129 0.000354 -4.710511 0.000342
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
scf: 4 -3933.201129 -3933.201129 -3933.201129 0.000009 -4.710509 0.000183
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
scf: 5 -3933.201128 -3933.201129 -3933.201129 0.000008 -4.710509 0.000087
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
scf: 6 -3933.201128 -3933.201129 -3933.201129 0.000004 -4.710511 0.000032
spin moment: {S} , |S| = { -0.00078 -0.00134 6.00345 } 6.00345
scf: 7 -3933.201129 -3933.201129 -3933.201129 0.000002 -4.710511 0.000022
spin moment: {S} , |S| = { -0.00078 -0.00133 6.00345 } 6.00345
scf: 8 -3933.201129 -3933.201129 -3933.201129 0.000002 -4.710511 0.000007
spin moment: {S} , |S| = { -0.00078 -0.00133 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000018903
max |H_out - H_in| (eV) : 0.0000066796
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00078 -0.00133 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.019220 -0.011259 0.000317
2 0.003853 -0.001633 -0.011848
3 -0.010955 -0.000515 -0.007429
4 0.003393 -0.001913 -0.003569
5 -0.006801 0.003024 -0.005752
6 0.000036 0.004877 -0.005563
7 0.002193 0.004349 -0.008434
8 -0.009442 0.002651 -0.004685
----------------------------------------
Tot 0.001496 -0.000417 -0.046963
----------------------------------------
Max 0.019220
Res 0.007111 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.019220 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.03 -0.04 -0.02 -0.02 0.09
(Free)E + p*V (eV/cell) -3933.1827
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000042 0.000056 -0.000010
0.000056 0.000019 -0.000015
-0.000010 -0.000015 -0.000028
siesta: Pressure (static): 0.02732609 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000042 0.000056 -0.000010
0.000056 0.000019 -0.000015
-0.000010 -0.000015 -0.000028
siesta: Pressure (total): 0.02732609 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26079 0.03211 -0.000 -0.000 0.032
1 2 4s 0.84742 0.04273 -0.000 -0.000 0.043
1 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21180 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11911 0.68319 0.008 -0.000 0.683
1 7 3dyz 1.01958 0.40978 -0.009 -0.000 0.410
1 8 3dz2 1.19300 0.93742 -0.000 -0.000 0.937
1 9 3dxz 1.01983 0.40979 0.009 -0.000 0.410
1 10 3dx2-y2 1.11909 0.68314 -0.008 -0.000 0.683
1 11 3dxy -0.15804 0.01813 -0.004 -0.000 -0.018
1 12 3dyz -0.18199 0.00569 0.004 -0.000 0.004
1 13 3dz2 -0.11310 0.02313 0.000 0.000 -0.023
1 14 3dxz -0.18222 0.00555 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15796 0.01806 0.004 -0.000 -0.018
1 Total 5.90574 3.23739 -0.000 -0.001 3.237
2 1 4s -0.26148 0.03211 0.000 -0.000 0.032
2 2 4s 0.84838 0.04263 -0.000 -0.000 0.043
2 3 4py 0.21182 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21165 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11929 0.68310 0.008 -0.000 0.683
2 7 3dyz 1.02002 0.40960 -0.009 -0.000 0.410
2 8 3dz2 1.19347 0.93751 -0.000 -0.000 0.938
2 9 3dxz 1.01956 0.40957 0.009 -0.000 0.409
2 10 3dx2-y2 1.11922 0.68319 -0.008 -0.000 0.683
2 11 3dxy -0.15808 0.01813 -0.004 -0.000 -0.018
2 12 3dyz -0.18221 0.00564 0.004 -0.000 0.004
2 13 3dz2 -0.11348 0.02335 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15812 0.01821 0.004 -0.000 -0.018
2 Total 5.90611 3.23647 -0.000 -0.001 3.236
----------------------------------------------------------------
Total 11.81185 6.47386 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87168 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70602 0.00463 0.000 0.004 0.003
3 4 4pz 1.70074 0.02170 0.003 -0.004 -0.021
3 5 4px 1.49962 0.05126 -0.002 -0.000 -0.051
3 6 4py 0.03400 0.00691 0.000 -0.001 -0.007
3 7 4pz 0.01398 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10743 0.00122 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00891 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00266 -0.000 0.000 0.003
3 Total 7.03138 0.07851 0.000 -0.000 -0.079
4 1 4s 1.87171 0.01133 0.000 0.000 -0.011
4 2 4s 0.04355 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70645 0.00497 0.000 -0.004 0.003
4 4 4pz 1.69855 0.02168 0.003 0.004 -0.021
4 5 4px 1.49838 0.05072 -0.002 0.000 -0.051
4 6 4py 0.03411 0.00695 0.000 0.001 -0.007
4 7 4pz 0.01508 0.00787 -0.001 -0.001 -0.008
4 8 4px 0.10855 0.00099 0.000 0.000 0.001
4 9 4Pdxy 0.01236 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01208 0.00251 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00203 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00267 -0.000 -0.000 0.003
4 Total 7.03084 0.07759 0.000 0.000 -0.078
5 1 4s 1.87167 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00501 0.000 -0.000 0.005
5 3 4py 1.39524 0.07758 0.000 0.000 -0.078
5 4 4pz 1.69954 0.02204 -0.005 -0.000 -0.021
5 5 4px 1.81063 0.02999 0.004 -0.000 0.030
5 6 4py 0.14509 0.00481 -0.000 -0.000 0.005
5 7 4pz 0.01445 0.00778 0.001 0.000 -0.008
5 8 4px -0.00323 0.01077 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00274 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00231 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00244 0.000 -0.000 0.002
5 Total 7.03134 0.07819 -0.001 0.000 -0.078
6 1 4s 1.87181 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70770 0.00482 0.000 0.004 0.003
6 4 4pz 1.69902 0.02254 0.002 -0.004 -0.022
6 5 4px 1.50042 0.05108 -0.002 -0.000 -0.051
6 6 4py 0.03346 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01431 0.00770 -0.001 0.001 -0.008
6 8 4px 0.10714 0.00119 0.000 -0.000 0.001
6 9 4Pdxy 0.01229 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03167 0.07880 0.000 -0.000 -0.079
7 1 4s 1.87186 0.01132 0.000 0.000 -0.011
7 2 4s 0.04352 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70752 0.00488 0.000 -0.004 0.003
7 4 4pz 1.69813 0.02214 0.003 0.004 -0.022
7 5 4px 1.49956 0.05090 -0.002 0.000 -0.051
7 6 4py 0.03356 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01490 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10780 0.00106 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00887 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00263 -0.000 -0.000 0.003
7 Total 7.03119 0.07823 0.000 0.000 -0.078
8 1 4s 1.87182 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04352 0.00501 0.000 -0.000 0.005
8 3 4py 1.39741 0.07798 0.000 0.000 -0.078
8 4 4pz 1.70028 0.02214 -0.005 -0.000 -0.022
8 5 4px 1.81041 0.02936 0.004 -0.000 0.029
8 6 4py 0.14364 0.00505 -0.000 -0.000 0.005
8 7 4pz 0.01385 0.00772 0.001 0.000 -0.008
8 8 4px -0.00345 0.01067 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01199 0.00245 -0.000 -0.000 0.002
8 12 4Pdxz 0.00859 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00241 0.000 -0.000 0.002
8 Total 7.03172 0.07908 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 111
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452630 0.000000 0.000000
-3.226315 5.588141 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452630 6.452630 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.7263
<dSpData1D:S at geom step 111
<sparsity:sparsity for geom step 111
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 112
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 111
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00133 6.00343 } 6.00343
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.064 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200485 -3933.201125 -3933.201125 0.000288 -4.710747 0.004961
spin moment: {S} , |S| = { -0.00078 -0.00133 6.00345 } 6.00345
scf: 2 -3933.200996 -3933.201082 -3933.201082 0.000433 -4.710207 0.019642
spin moment: {S} , |S| = { -0.00078 -0.00133 6.00345 } 6.00345
scf: 3 -3933.201122 -3933.201127 -3933.201127 0.000355 -4.710737 0.000342
spin moment: {S} , |S| = { -0.00078 -0.00133 6.00345 } 6.00345
scf: 4 -3933.201128 -3933.201128 -3933.201128 0.000009 -4.710734 0.000183
spin moment: {S} , |S| = { -0.00078 -0.00133 6.00345 } 6.00345
scf: 5 -3933.201127 -3933.201128 -3933.201128 0.000008 -4.710734 0.000087
spin moment: {S} , |S| = { -0.00078 -0.00133 6.00345 } 6.00345
scf: 6 -3933.201127 -3933.201128 -3933.201128 0.000004 -4.710736 0.000032
spin moment: {S} , |S| = { -0.00078 -0.00133 6.00345 } 6.00345
scf: 7 -3933.201128 -3933.201128 -3933.201128 0.000002 -4.710737 0.000022
spin moment: {S} , |S| = { -0.00078 -0.00133 6.00345 } 6.00345
scf: 8 -3933.201127 -3933.201128 -3933.201128 0.000002 -4.710737 0.000007
spin moment: {S} , |S| = { -0.00078 -0.00132 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000018992
max |H_out - H_in| (eV) : 0.0000066753
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00078 -0.00132 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.022571 -0.013232 0.000336
2 0.003276 -0.001278 -0.010832
3 -0.012949 -0.000530 -0.008908
4 0.003954 -0.002341 -0.004411
5 -0.008072 0.003472 -0.006738
6 0.000174 0.005871 -0.006770
7 0.002635 0.005290 -0.009915
8 -0.011285 0.002992 -0.005566
----------------------------------------
Tot 0.000303 0.000243 -0.052802
----------------------------------------
Max 0.022571
Res 0.008179 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.022571 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.03 -0.05 -0.03 -0.02 0.09
(Free)E + p*V (eV/cell) -3933.1809
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000044 0.000056 -0.000013
0.000056 0.000016 -0.000018
-0.000013 -0.000018 -0.000028
siesta: Pressure (static): 0.03000835 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000044 0.000056 -0.000013
0.000056 0.000016 -0.000018
-0.000013 -0.000018 -0.000028
siesta: Pressure (total): 0.03000835 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26082 0.03212 -0.000 -0.000 0.032
1 2 4s 0.84742 0.04273 -0.000 -0.000 0.043
1 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21181 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11911 0.68321 0.008 -0.000 0.683
1 7 3dyz 1.01953 0.40978 -0.009 -0.000 0.410
1 8 3dz2 1.19298 0.93742 -0.000 -0.000 0.937
1 9 3dxz 1.01987 0.40983 0.009 -0.000 0.410
1 10 3dx2-y2 1.11910 0.68314 -0.008 -0.000 0.683
1 11 3dxy -0.15804 0.01814 -0.004 -0.000 -0.018
1 12 3dyz -0.18196 0.00570 0.004 -0.000 0.004
1 13 3dz2 -0.11309 0.02311 0.000 0.000 -0.023
1 14 3dxz -0.18224 0.00554 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15796 0.01806 0.004 -0.000 -0.018
1 Total 5.90571 3.23745 -0.001 -0.001 3.237
2 1 4s -0.26162 0.03212 0.000 -0.000 0.032
2 2 4s 0.84853 0.04262 -0.000 -0.000 0.043
2 3 4py 0.21182 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21814 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21164 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11931 0.68311 0.008 -0.000 0.683
2 7 3dyz 1.02005 0.40957 -0.009 -0.000 0.409
2 8 3dz2 1.19352 0.93752 -0.000 -0.000 0.938
2 9 3dxz 1.01954 0.40957 0.009 -0.000 0.409
2 10 3dx2-y2 1.11925 0.68320 -0.008 -0.000 0.683
2 11 3dxy -0.15808 0.01814 -0.004 -0.000 -0.018
2 12 3dyz -0.18223 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11352 0.02337 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00559 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15815 0.01823 0.004 0.000 -0.018
2 Total 5.90613 3.23638 -0.000 -0.001 3.236
----------------------------------------------------------------
Total 11.81184 6.47383 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87167 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70573 0.00460 0.000 0.004 0.002
3 4 4pz 1.70092 0.02160 0.003 -0.004 -0.021
3 5 4px 1.49966 0.05127 -0.002 -0.000 -0.051
3 6 4py 0.03411 0.00691 0.000 -0.001 -0.007
3 7 4pz 0.01394 0.00780 -0.001 0.001 -0.008
3 8 4px 0.10740 0.00122 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00891 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00266 -0.000 0.000 0.003
3 Total 7.03135 0.07848 0.000 -0.000 -0.078
4 1 4s 1.87171 0.01133 0.000 0.000 -0.011
4 2 4s 0.04354 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70644 0.00499 0.000 -0.004 0.003
4 4 4pz 1.69857 0.02162 0.003 0.004 -0.021
4 5 4px 1.49816 0.05073 -0.002 0.000 -0.051
4 6 4py 0.03412 0.00696 0.000 0.001 -0.007
4 7 4pz 0.01511 0.00788 -0.001 -0.001 -0.008
4 8 4px 0.10867 0.00098 0.000 0.000 0.001
4 9 4Pdxy 0.01237 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01209 0.00252 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00203 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00267 -0.000 -0.000 0.003
4 Total 7.03080 0.07752 0.000 0.000 -0.078
5 1 4s 1.87166 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00501 0.000 -0.000 0.005
5 3 4py 1.39506 0.07754 0.000 0.000 -0.078
5 4 4pz 1.69950 0.02202 -0.005 -0.000 -0.021
5 5 4px 1.81064 0.03004 0.004 -0.000 0.030
5 6 4py 0.14521 0.00479 -0.000 -0.000 0.005
5 7 4pz 0.01449 0.00778 0.001 0.000 -0.008
5 8 4px -0.00322 0.01078 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00274 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00244 0.000 -0.000 0.002
5 Total 7.03131 0.07811 -0.001 0.000 -0.078
6 1 4s 1.87183 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04352 0.00500 -0.000 0.000 0.005
6 3 4py 1.70775 0.00482 0.000 0.004 0.003
6 4 4pz 1.69887 0.02262 0.002 -0.004 -0.022
6 5 4px 1.50064 0.05106 -0.002 -0.000 -0.051
6 6 4py 0.03346 0.00689 0.000 -0.001 -0.007
6 7 4pz 0.01433 0.00770 -0.001 0.001 -0.008
6 8 4px 0.10703 0.00119 0.000 -0.000 0.001
6 9 4Pdxy 0.01229 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03171 0.07883 0.000 -0.000 -0.079
7 1 4s 1.87189 0.01132 0.000 0.000 -0.011
7 2 4s 0.04351 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70771 0.00489 0.000 -0.004 0.003
7 4 4pz 1.69807 0.02217 0.003 0.004 -0.022
7 5 4px 1.49958 0.05095 -0.002 0.000 -0.051
7 6 4py 0.03346 0.00684 0.000 0.001 -0.007
7 7 4pz 0.01490 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10777 0.00106 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00887 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00263 -0.000 -0.000 0.003
7 Total 7.03122 0.07828 0.000 0.000 -0.078
8 1 4s 1.87184 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04352 0.00501 0.000 -0.000 0.005
8 3 4py 1.39763 0.07802 0.000 0.000 -0.078
8 4 4pz 1.70037 0.02213 -0.005 -0.000 -0.022
8 5 4px 1.81037 0.02929 0.004 -0.000 0.029
8 6 4py 0.14350 0.00507 -0.000 -0.000 0.005
8 7 4pz 0.01378 0.00771 0.001 0.000 -0.008
8 8 4px -0.00347 0.01066 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01198 0.00244 -0.000 0.000 0.002
8 12 4Pdxz 0.00859 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00240 0.000 -0.000 0.002
8 Total 7.03175 0.07916 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 112
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452841 0.000000 0.000000
-3.226420 5.588324 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452841 6.452841 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.7970
<dSpData1D:S at geom step 112
<sparsity:sparsity for geom step 112
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 113
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 112
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00132 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.969 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201683 -3933.201127 -3933.201127 0.000254 -4.710468 0.004378
spin moment: {S} , |S| = { -0.00078 -0.00132 6.00345 } 6.00345
scf: 2 -3933.201000 -3933.201093 -3933.201093 0.000383 -4.711029 0.017336
spin moment: {S} , |S| = { -0.00078 -0.00132 6.00345 } 6.00345
scf: 3 -3933.201148 -3933.201129 -3933.201129 0.000314 -4.710477 0.000302
spin moment: {S} , |S| = { -0.00078 -0.00132 6.00345 } 6.00345
scf: 4 -3933.201128 -3933.201129 -3933.201129 0.000008 -4.710479 0.000167
spin moment: {S} , |S| = { -0.00078 -0.00132 6.00345 } 6.00345
scf: 5 -3933.201129 -3933.201129 -3933.201129 0.000007 -4.710479 0.000076
spin moment: {S} , |S| = { -0.00078 -0.00132 6.00345 } 6.00345
scf: 6 -3933.201129 -3933.201129 -3933.201129 0.000004 -4.710477 0.000028
spin moment: {S} , |S| = { -0.00078 -0.00132 6.00345 } 6.00345
scf: 7 -3933.201129 -3933.201129 -3933.201129 0.000002 -4.710477 0.000020
spin moment: {S} , |S| = { -0.00078 -0.00132 6.00345 } 6.00345
scf: 8 -3933.201129 -3933.201129 -3933.201129 0.000002 -4.710477 0.000006
spin moment: {S} , |S| = { -0.00078 -0.00132 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000017585
max |H_out - H_in| (eV) : 0.0000057155
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00078 -0.00132 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.019610 -0.011488 0.000320
2 0.003830 -0.001618 -0.011828
3 -0.011188 -0.000517 -0.007595
4 0.003459 -0.001961 -0.003664
5 -0.006946 0.003078 -0.005869
6 0.000055 0.004991 -0.005697
7 0.002242 0.004458 -0.008606
8 -0.009655 0.002688 -0.004790
----------------------------------------
Tot 0.001407 -0.000369 -0.047730
----------------------------------------
Max 0.019610
Res 0.007240 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.019610 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.03 -0.04 -0.02 -0.02 0.09
(Free)E + p*V (eV/cell) -3933.1825
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000042 0.000056 -0.000011
0.000056 0.000018 -0.000015
-0.000011 -0.000015 -0.000028
siesta: Pressure (static): 0.02762769 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000042 0.000056 -0.000011
0.000056 0.000018 -0.000015
-0.000011 -0.000015 -0.000028
siesta: Pressure (total): 0.02762769 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26080 0.03211 -0.000 -0.000 0.032
1 2 4s 0.84742 0.04273 -0.000 -0.000 0.043
1 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21180 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11911 0.68319 0.008 -0.000 0.683
1 7 3dyz 1.01957 0.40978 -0.009 -0.000 0.410
1 8 3dz2 1.19300 0.93742 -0.000 -0.000 0.937
1 9 3dxz 1.01984 0.40980 0.009 -0.000 0.410
1 10 3dx2-y2 1.11910 0.68314 -0.008 -0.000 0.683
1 11 3dxy -0.15804 0.01813 -0.004 -0.000 -0.018
1 12 3dyz -0.18198 0.00570 0.004 -0.000 0.004
1 13 3dz2 -0.11310 0.02312 0.000 0.000 -0.023
1 14 3dxz -0.18222 0.00555 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15796 0.01806 0.004 -0.000 -0.018
1 Total 5.90574 3.23740 -0.001 -0.001 3.237
2 1 4s -0.26150 0.03211 0.000 -0.000 0.032
2 2 4s 0.84840 0.04263 -0.000 -0.000 0.043
2 3 4py 0.21182 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21814 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21165 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11929 0.68310 0.008 -0.000 0.683
2 7 3dyz 1.02002 0.40959 -0.009 -0.000 0.409
2 8 3dz2 1.19348 0.93751 -0.000 -0.000 0.938
2 9 3dxz 1.01956 0.40957 0.009 -0.000 0.409
2 10 3dx2-y2 1.11922 0.68319 -0.008 -0.000 0.683
2 11 3dxy -0.15808 0.01814 -0.004 -0.000 -0.018
2 12 3dyz -0.18222 0.00564 0.004 -0.000 0.004
2 13 3dz2 -0.11348 0.02335 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15812 0.01822 0.004 -0.000 -0.018
2 Total 5.90611 3.23645 -0.000 -0.001 3.236
----------------------------------------------------------------
Total 11.81185 6.47385 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87168 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70598 0.00462 0.000 0.004 0.003
3 4 4pz 1.70076 0.02168 0.003 -0.004 -0.021
3 5 4px 1.49963 0.05126 -0.002 -0.000 -0.051
3 6 4py 0.03401 0.00691 0.000 -0.001 -0.007
3 7 4pz 0.01398 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10743 0.00122 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00891 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00266 -0.000 0.000 0.003
3 Total 7.03138 0.07851 0.000 -0.000 -0.079
4 1 4s 1.87171 0.01133 0.000 0.000 -0.011
4 2 4s 0.04355 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70645 0.00497 0.000 -0.004 0.003
4 4 4pz 1.69855 0.02168 0.003 0.004 -0.021
4 5 4px 1.49835 0.05072 -0.002 0.000 -0.051
4 6 4py 0.03411 0.00695 0.000 0.001 -0.007
4 7 4pz 0.01508 0.00787 -0.001 -0.001 -0.008
4 8 4px 0.10856 0.00099 0.000 0.000 0.001
4 9 4Pdxy 0.01236 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01208 0.00251 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00203 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00267 -0.000 -0.000 0.003
4 Total 7.03084 0.07758 0.000 0.000 -0.078
5 1 4s 1.87167 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00501 0.000 -0.000 0.005
5 3 4py 1.39522 0.07758 0.000 0.000 -0.078
5 4 4pz 1.69954 0.02204 -0.005 -0.000 -0.021
5 5 4px 1.81063 0.03000 0.004 -0.000 0.030
5 6 4py 0.14511 0.00481 -0.000 -0.000 0.005
5 7 4pz 0.01445 0.00778 0.001 0.000 -0.008
5 8 4px -0.00323 0.01077 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00274 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00231 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00244 0.000 -0.000 0.002
5 Total 7.03134 0.07818 -0.001 0.000 -0.078
6 1 4s 1.87182 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70771 0.00482 0.000 0.004 0.003
6 4 4pz 1.69900 0.02255 0.002 -0.004 -0.022
6 5 4px 1.50045 0.05108 -0.002 -0.000 -0.051
6 6 4py 0.03346 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01431 0.00770 -0.001 0.001 -0.008
6 8 4px 0.10712 0.00119 0.000 -0.000 0.001
6 9 4Pdxy 0.01229 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03168 0.07881 0.000 -0.000 -0.079
7 1 4s 1.87186 0.01132 0.000 0.000 -0.011
7 2 4s 0.04352 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70754 0.00488 0.000 -0.004 0.003
7 4 4pz 1.69812 0.02215 0.003 0.004 -0.022
7 5 4px 1.49957 0.05091 -0.002 0.000 -0.051
7 6 4py 0.03355 0.00684 0.000 0.001 -0.007
7 7 4pz 0.01490 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10779 0.00106 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00887 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00263 -0.000 -0.000 0.003
7 Total 7.03120 0.07824 0.000 0.000 -0.078
8 1 4s 1.87183 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04352 0.00501 0.000 -0.000 0.005
8 3 4py 1.39744 0.07799 0.000 0.000 -0.078
8 4 4pz 1.70029 0.02214 -0.005 -0.000 -0.022
8 5 4px 1.81041 0.02935 0.004 -0.000 0.029
8 6 4py 0.14363 0.00505 -0.000 -0.000 0.005
8 7 4pz 0.01384 0.00772 0.001 0.000 -0.008
8 8 4px -0.00346 0.01067 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01199 0.00245 -0.000 -0.000 0.002
8 12 4Pdxz 0.00859 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00241 0.000 -0.000 0.002
8 Total 7.03172 0.07909 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 16. Mean atomic displacement = 0.0010
====================================
Begin CG opt. move = 113
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452641 0.000000 0.000000
-3.226321 5.588151 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452641 6.452641 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.7302
<dSpData1D:S at geom step 113
<sparsity:sparsity for geom step 113
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 114
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 113
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00132 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.059 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200591 -3933.201137 -3933.201137 0.000284 -4.710881 0.003890
spin moment: {S} , |S| = { -0.00078 -0.00131 6.00345 } 6.00345
scf: 2 -3933.201037 -3933.201103 -3933.201103 0.000385 -4.710369 0.016736
spin moment: {S} , |S| = { -0.00078 -0.00131 6.00345 } 6.00345
scf: 3 -3933.201135 -3933.201139 -3933.201139 0.000316 -4.710372 0.000211
spin moment: {S} , |S| = { -0.00078 -0.00131 6.00345 } 6.00345
scf: 4 -3933.201140 -3933.201139 -3933.201139 0.000012 -4.710370 0.000144
spin moment: {S} , |S| = { -0.00078 -0.00131 6.00345 } 6.00345
scf: 5 -3933.201139 -3933.201139 -3933.201139 0.000005 -4.710371 0.000046
spin moment: {S} , |S| = { -0.00078 -0.00131 6.00345 } 6.00345
scf: 6 -3933.201139 -3933.201139 -3933.201139 0.000003 -4.710373 0.000023
spin moment: {S} , |S| = { -0.00078 -0.00131 6.00345 } 6.00345
scf: 7 -3933.201139 -3933.201139 -3933.201139 0.000002 -4.710373 0.000013
spin moment: {S} , |S| = { -0.00078 -0.00131 6.00345 } 6.00345
scf: 8 -3933.201139 -3933.201139 -3933.201139 0.000001 -4.710373 0.000006
spin moment: {S} , |S| = { -0.00078 -0.00131 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000011305
max |H_out - H_in| (eV) : 0.0000060843
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00078 -0.00131 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.019942 -0.011715 0.000016
2 0.002680 -0.000926 -0.010953
3 -0.012223 -0.000681 -0.009281
4 0.004003 -0.002535 -0.004272
5 -0.007723 0.003247 -0.006590
6 0.000491 0.005762 -0.006929
7 0.002885 0.005321 -0.010099
8 -0.010776 0.002362 -0.005240
----------------------------------------
Tot -0.000721 0.000833 -0.053348
----------------------------------------
Max 0.019942
Res 0.007699 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.019942 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.03 -0.05 -0.03 -0.02 0.09
(Free)E + p*V (eV/cell) -3933.1811
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000043 0.000056 -0.000013
0.000056 0.000016 -0.000018
-0.000013 -0.000018 -0.000029
siesta: Pressure (static): 0.02973067 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000043 0.000056 -0.000013
0.000056 0.000016 -0.000018
-0.000013 -0.000018 -0.000029
siesta: Pressure (total): 0.02973067 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26084 0.03212 -0.000 -0.000 0.032
1 2 4s 0.84745 0.04272 -0.000 -0.000 0.043
1 3 4py 0.21182 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21181 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11912 0.68322 0.008 -0.000 0.683
1 7 3dyz 1.01953 0.40977 -0.009 -0.000 0.410
1 8 3dz2 1.19300 0.93742 -0.000 -0.000 0.937
1 9 3dxz 1.01988 0.40983 0.009 -0.000 0.410
1 10 3dx2-y2 1.11910 0.68314 -0.008 -0.000 0.683
1 11 3dxy -0.15804 0.01813 -0.004 -0.000 -0.018
1 12 3dyz -0.18196 0.00570 0.004 -0.000 0.004
1 13 3dz2 -0.11310 0.02312 0.000 0.000 -0.023
1 14 3dxz -0.18225 0.00554 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15797 0.01807 0.004 -0.000 -0.018
1 Total 5.90573 3.23741 -0.001 -0.001 3.237
2 1 4s -0.26158 0.03212 0.000 -0.000 0.032
2 2 4s 0.84849 0.04262 -0.000 -0.000 0.043
2 3 4py 0.21182 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21814 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21165 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11930 0.68310 0.008 -0.000 0.683
2 7 3dyz 1.02004 0.40958 -0.009 -0.000 0.409
2 8 3dz2 1.19350 0.93751 -0.000 -0.000 0.938
2 9 3dxz 1.01954 0.40958 0.009 -0.000 0.409
2 10 3dx2-y2 1.11925 0.68320 -0.008 -0.000 0.683
2 11 3dxy -0.15808 0.01814 -0.004 -0.000 -0.018
2 12 3dyz -0.18222 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11350 0.02336 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15815 0.01823 0.004 0.000 -0.018
2 Total 5.90612 3.23642 -0.000 -0.001 3.236
----------------------------------------------------------------
Total 11.81184 6.47383 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87166 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70569 0.00460 0.000 0.004 0.002
3 4 4pz 1.70085 0.02161 0.003 -0.004 -0.021
3 5 4px 1.49961 0.05123 -0.002 -0.000 -0.051
3 6 4py 0.03414 0.00692 0.000 -0.001 -0.007
3 7 4pz 0.01398 0.00780 -0.001 0.001 -0.008
3 8 4px 0.10744 0.00121 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00892 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00266 -0.000 0.000 0.003
3 Total 7.03131 0.07845 0.000 -0.000 -0.078
4 1 4s 1.87171 0.01133 0.000 0.000 -0.011
4 2 4s 0.04354 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70650 0.00499 0.000 -0.004 0.003
4 4 4pz 1.69862 0.02163 0.003 0.004 -0.021
4 5 4px 1.49816 0.05074 -0.002 0.000 -0.051
4 6 4py 0.03409 0.00696 0.000 0.001 -0.007
4 7 4pz 0.01508 0.00787 -0.001 -0.001 -0.008
4 8 4px 0.10866 0.00098 0.000 0.000 0.001
4 9 4Pdxy 0.01237 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01208 0.00252 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00203 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00267 -0.000 -0.000 0.003
4 Total 7.03083 0.07754 0.000 0.000 -0.078
5 1 4s 1.87166 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00501 0.000 -0.000 0.005
5 3 4py 1.39511 0.07755 0.000 0.000 -0.078
5 4 4pz 1.69953 0.02201 -0.005 -0.000 -0.021
5 5 4px 1.81061 0.03002 0.004 -0.000 0.030
5 6 4py 0.14519 0.00480 -0.000 -0.000 0.005
5 7 4pz 0.01448 0.00779 0.001 0.000 -0.008
5 8 4px -0.00322 0.01077 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00274 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00244 0.000 -0.000 0.002
5 Total 7.03133 0.07811 -0.001 0.000 -0.078
6 1 4s 1.87184 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04352 0.00500 -0.000 0.000 0.005
6 3 4py 1.70771 0.00481 0.000 0.004 0.003
6 4 4pz 1.69889 0.02261 0.002 -0.004 -0.022
6 5 4px 1.50071 0.05105 -0.002 -0.000 -0.051
6 6 4py 0.03347 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01432 0.00770 -0.001 0.001 -0.008
6 8 4px 0.10700 0.00120 0.000 -0.000 0.001
6 9 4Pdxy 0.01229 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
6 Total 7.03172 0.07884 0.000 -0.000 -0.079
7 1 4s 1.87189 0.01132 0.000 0.000 -0.011
7 2 4s 0.04351 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70773 0.00488 0.000 -0.004 0.003
7 4 4pz 1.69811 0.02218 0.003 0.004 -0.022
7 5 4px 1.49962 0.05096 -0.002 0.000 -0.051
7 6 4py 0.03345 0.00683 0.000 0.001 -0.007
7 7 4pz 0.01488 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10773 0.00107 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00887 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00263 -0.000 -0.000 0.003
7 Total 7.03125 0.07830 0.000 0.000 -0.078
8 1 4s 1.87183 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04352 0.00501 0.000 -0.000 0.005
8 3 4py 1.39755 0.07800 0.000 0.000 -0.078
8 4 4pz 1.70030 0.02214 -0.005 -0.000 -0.022
8 5 4px 1.81037 0.02932 0.004 -0.000 0.029
8 6 4py 0.14355 0.00506 -0.000 -0.000 0.005
8 7 4pz 0.01382 0.00772 0.001 0.000 -0.008
8 8 4px -0.00346 0.01066 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01199 0.00245 -0.000 0.000 0.002
8 12 4Pdxz 0.00859 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00240 0.000 -0.000 0.002
8 Total 7.03171 0.07914 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 114
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452442 0.000000 0.000000
-3.226221 5.587979 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452442 6.452442 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.6634
<dSpData1D:S at geom step 114
<sparsity:sparsity for geom step 114
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 115
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 114
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00131 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.148 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200598 -3933.201146 -3933.201146 0.000284 -4.710788 0.003894
spin moment: {S} , |S| = { -0.00078 -0.00131 6.00345 } 6.00345
scf: 2 -3933.201046 -3933.201112 -3933.201112 0.000386 -4.710281 0.016751
spin moment: {S} , |S| = { -0.00078 -0.00130 6.00345 } 6.00345
scf: 3 -3933.201144 -3933.201148 -3933.201148 0.000316 -4.710280 0.000211
spin moment: {S} , |S| = { -0.00078 -0.00130 6.00345 } 6.00345
scf: 4 -3933.201148 -3933.201148 -3933.201148 0.000012 -4.710278 0.000143
spin moment: {S} , |S| = { -0.00078 -0.00130 6.00345 } 6.00345
scf: 5 -3933.201148 -3933.201148 -3933.201148 0.000005 -4.710279 0.000047
spin moment: {S} , |S| = { -0.00078 -0.00130 6.00345 } 6.00345
scf: 6 -3933.201148 -3933.201148 -3933.201148 0.000004 -4.710281 0.000023
spin moment: {S} , |S| = { -0.00078 -0.00130 6.00345 } 6.00345
scf: 7 -3933.201148 -3933.201148 -3933.201148 0.000002 -4.710281 0.000013
spin moment: {S} , |S| = { -0.00078 -0.00130 6.00345 } 6.00345
scf: 8 -3933.201148 -3933.201148 -3933.201148 0.000001 -4.710281 0.000006
spin moment: {S} , |S| = { -0.00078 -0.00130 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000011807
max |H_out - H_in| (eV) : 0.0000062544
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2011
spin moment: {S} , |S| = { -0.00078 -0.00130 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.020250 -0.011930 -0.000289
2 0.000808 0.000258 -0.008380
3 -0.013260 -0.000846 -0.010961
4 0.004549 -0.003108 -0.004876
5 -0.008496 0.003418 -0.007312
6 0.000925 0.006532 -0.008152
7 0.003529 0.006179 -0.011588
8 -0.011897 0.002036 -0.005693
----------------------------------------
Tot -0.003591 0.002539 -0.057251
----------------------------------------
Max 0.020250
Res 0.008125 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.020250 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.02 -0.05 -0.03 -0.02 0.09
(Free)E + p*V (eV/cell) -3933.1796
Target enthalpy (eV/cell) -3933.2011
siesta: Stress tensor (static) (eV/Ang**3):
-0.000044 0.000055 -0.000014
0.000055 0.000014 -0.000020
-0.000014 -0.000020 -0.000029
siesta: Pressure (static): 0.03185924 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000044 0.000055 -0.000014
0.000055 0.000014 -0.000020
-0.000014 -0.000020 -0.000029
siesta: Pressure (total): 0.03185924 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26088 0.03213 -0.000 -0.000 0.032
1 2 4s 0.84749 0.04272 -0.000 -0.000 0.043
1 3 4py 0.21181 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21182 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11913 0.68324 0.008 -0.000 0.683
1 7 3dyz 1.01949 0.40975 -0.009 -0.000 0.410
1 8 3dz2 1.19300 0.93742 -0.000 -0.000 0.937
1 9 3dxz 1.01991 0.40986 0.009 -0.000 0.410
1 10 3dx2-y2 1.11911 0.68313 -0.008 -0.000 0.683
1 11 3dxy -0.15805 0.01814 -0.004 -0.000 -0.018
1 12 3dyz -0.18194 0.00571 0.004 -0.000 0.004
1 13 3dz2 -0.11310 0.02312 0.000 0.000 -0.023
1 14 3dxz -0.18227 0.00553 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15798 0.01807 0.004 -0.000 -0.018
1 Total 5.90572 3.23742 -0.001 -0.001 3.237
2 1 4s -0.26167 0.03212 0.000 0.000 0.032
2 2 4s 0.84858 0.04261 -0.000 -0.000 0.043
2 3 4py 0.21182 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21814 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21164 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11930 0.68310 0.008 -0.000 0.683
2 7 3dyz 1.02006 0.40957 -0.009 -0.000 0.409
2 8 3dz2 1.19353 0.93752 -0.000 -0.000 0.938
2 9 3dxz 1.01953 0.40958 0.009 -0.000 0.409
2 10 3dx2-y2 1.11928 0.68321 -0.008 -0.000 0.683
2 11 3dxy -0.15808 0.01815 -0.004 -0.000 -0.018
2 12 3dyz -0.18223 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11352 0.02337 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00559 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15817 0.01824 0.004 0.000 -0.018
2 Total 5.90613 3.23638 -0.000 -0.001 3.236
----------------------------------------------------------------
Total 11.81184 6.47380 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87165 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70541 0.00459 0.000 0.004 0.002
3 4 4pz 1.70095 0.02153 0.003 -0.004 -0.021
3 5 4px 1.49959 0.05121 -0.002 -0.000 -0.051
3 6 4py 0.03426 0.00693 0.000 -0.001 -0.007
3 7 4pz 0.01398 0.00781 -0.001 0.001 -0.008
3 8 4px 0.10745 0.00121 0.001 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00892 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00949 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00267 -0.000 0.000 0.003
3 Total 7.03124 0.07840 0.000 -0.000 -0.078
4 1 4s 1.87171 0.01133 0.000 0.000 -0.011
4 2 4s 0.04354 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70655 0.00501 0.000 -0.004 0.003
4 4 4pz 1.69868 0.02158 0.003 0.004 -0.021
4 5 4px 1.49796 0.05077 -0.002 0.000 -0.051
4 6 4py 0.03406 0.00696 0.000 0.001 -0.007
4 7 4pz 0.01509 0.00788 -0.001 -0.001 -0.008
4 8 4px 0.10876 0.00098 0.000 0.000 0.001
4 9 4Pdxy 0.01237 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01209 0.00252 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00204 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00267 -0.000 -0.000 0.003
4 Total 7.03083 0.07749 0.000 0.000 -0.077
5 1 4s 1.87166 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00501 0.000 -0.000 0.005
5 3 4py 1.39500 0.07752 0.000 0.000 -0.078
5 4 4pz 1.69952 0.02198 -0.005 -0.000 -0.021
5 5 4px 1.81059 0.03005 0.004 -0.000 0.030
5 6 4py 0.14527 0.00478 -0.000 -0.000 0.005
5 7 4pz 0.01451 0.00779 0.001 0.000 -0.008
5 8 4px -0.00320 0.01078 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00274 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00244 0.000 -0.000 0.002
5 Total 7.03132 0.07804 -0.001 0.000 -0.078
6 1 4s 1.87186 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04352 0.00500 -0.000 0.000 0.005
6 3 4py 1.70771 0.00480 0.000 0.004 0.003
6 4 4pz 1.69878 0.02267 0.002 -0.004 -0.022
6 5 4px 1.50097 0.05102 -0.002 -0.000 -0.051
6 6 4py 0.03347 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01433 0.00769 -0.001 0.001 -0.008
6 8 4px 0.10687 0.00120 0.000 -0.000 0.001
6 9 4Pdxy 0.01229 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
6 Total 7.03177 0.07888 0.000 -0.000 -0.079
7 1 4s 1.87192 0.01132 0.000 0.000 -0.011
7 2 4s 0.04350 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70792 0.00488 0.000 -0.004 0.003
7 4 4pz 1.69810 0.02221 0.003 0.004 -0.022
7 5 4px 1.49968 0.05101 -0.002 0.000 -0.051
7 6 4py 0.03335 0.00682 0.000 0.001 -0.007
7 7 4pz 0.01485 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10768 0.00107 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00887 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00262 -0.000 -0.000 0.003
7 Total 7.03130 0.07837 0.000 0.000 -0.078
8 1 4s 1.87184 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04352 0.00501 0.000 -0.000 0.005
8 3 4py 1.39766 0.07802 0.000 0.000 -0.078
8 4 4pz 1.70030 0.02214 -0.005 -0.000 -0.022
8 5 4px 1.81033 0.02928 0.004 -0.000 0.029
8 6 4py 0.14347 0.00507 -0.000 -0.000 0.005
8 7 4pz 0.01380 0.00771 0.001 0.000 -0.008
8 8 4px -0.00346 0.01066 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01198 0.00244 -0.000 0.000 0.002
8 12 4Pdxz 0.00859 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00240 0.000 -0.000 0.002
8 Total 7.03170 0.07918 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 115
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452243 0.000000 0.000000
-3.226121 5.587806 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452243 6.452243 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.5966
<dSpData1D:S at geom step 115
<sparsity:sparsity for geom step 115
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 116
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 115
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00130 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.238 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200602 -3933.201152 -3933.201152 0.000283 -4.710200 0.003896
spin moment: {S} , |S| = { -0.00078 -0.00130 6.00345 } 6.00345
scf: 2 -3933.201051 -3933.201118 -3933.201118 0.000386 -4.710203 0.016760
spin moment: {S} , |S| = { -0.00078 -0.00129 6.00345 } 6.00345
scf: 3 -3933.201150 -3933.201154 -3933.201154 0.000316 -4.710199 0.000211
spin moment: {S} , |S| = { -0.00078 -0.00129 6.00345 } 6.00345
scf: 4 -3933.201154 -3933.201154 -3933.201154 0.000012 -4.710198 0.000141
spin moment: {S} , |S| = { -0.00078 -0.00129 6.00345 } 6.00345
scf: 5 -3933.201153 -3933.201154 -3933.201154 0.000005 -4.710199 0.000047
spin moment: {S} , |S| = { -0.00078 -0.00129 6.00345 } 6.00345
scf: 6 -3933.201154 -3933.201154 -3933.201154 0.000004 -4.710201 0.000023
spin moment: {S} , |S| = { -0.00078 -0.00129 6.00345 } 6.00345
scf: 7 -3933.201154 -3933.201154 -3933.201154 0.000002 -4.710201 0.000013
spin moment: {S} , |S| = { -0.00078 -0.00129 6.00345 } 6.00345
scf: 8 -3933.201154 -3933.201154 -3933.201154 0.000001 -4.710201 0.000006
spin moment: {S} , |S| = { -0.00078 -0.00129 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000011820
max |H_out - H_in| (eV) : 0.0000062568
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2012
spin moment: {S} , |S| = { -0.00078 -0.00129 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.020545 -0.012137 -0.000594
2 -0.000824 0.001385 -0.004837
3 -0.014298 -0.001012 -0.012644
4 0.005094 -0.003682 -0.005480
5 -0.009268 0.003591 -0.008034
6 0.001360 0.007300 -0.009375
7 0.004175 0.007037 -0.013074
8 -0.013018 0.001711 -0.006146
----------------------------------------
Tot -0.006233 0.004193 -0.060184
----------------------------------------
Max 0.020545
Res 0.008624 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.020545 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.02 -0.05 -0.04 -0.03 0.09
(Free)E + p*V (eV/cell) -3933.1782
Target enthalpy (eV/cell) -3933.2012
siesta: Stress tensor (static) (eV/Ang**3):
-0.000045 0.000055 -0.000016
0.000055 0.000011 -0.000023
-0.000016 -0.000023 -0.000030
siesta: Pressure (static): 0.03393721 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000045 0.000055 -0.000016
0.000055 0.000011 -0.000023
-0.000016 -0.000023 -0.000030
siesta: Pressure (total): 0.03393721 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26093 0.03213 -0.000 -0.000 0.032
1 2 4s 0.84752 0.04272 -0.000 -0.000 0.043
1 3 4py 0.21181 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21183 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11914 0.68326 0.008 -0.000 0.683
1 7 3dyz 1.01945 0.40973 -0.009 -0.000 0.410
1 8 3dz2 1.19301 0.93742 -0.000 -0.000 0.937
1 9 3dxz 1.01995 0.40989 0.009 -0.000 0.410
1 10 3dx2-y2 1.11912 0.68312 -0.008 -0.000 0.683
1 11 3dxy -0.15805 0.01815 -0.004 -0.000 -0.018
1 12 3dyz -0.18191 0.00571 0.004 -0.000 0.004
1 13 3dz2 -0.11310 0.02312 0.000 0.000 -0.023
1 14 3dxz -0.18230 0.00553 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15800 0.01808 0.004 -0.000 -0.018
1 Total 5.90571 3.23744 -0.001 -0.001 3.237
2 1 4s -0.26176 0.03213 0.000 0.000 0.032
2 2 4s 0.84868 0.04260 -0.000 -0.000 0.043
2 3 4py 0.21181 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21814 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21164 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11930 0.68310 0.008 -0.000 0.683
2 7 3dyz 1.02008 0.40956 -0.009 -0.000 0.409
2 8 3dz2 1.19356 0.93752 -0.000 -0.000 0.938
2 9 3dxz 1.01951 0.40958 0.009 -0.000 0.409
2 10 3dx2-y2 1.11930 0.68322 -0.008 -0.000 0.683
2 11 3dxy -0.15808 0.01815 -0.004 -0.000 -0.018
2 12 3dyz -0.18224 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11354 0.02338 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00559 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15820 0.01826 0.004 0.000 -0.018
2 Total 5.90613 3.23634 -0.000 -0.000 3.236
----------------------------------------------------------------
Total 11.81184 6.47378 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87163 0.01138 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70512 0.00457 0.000 0.004 0.002
3 4 4pz 1.70104 0.02145 0.003 -0.004 -0.021
3 5 4px 1.49957 0.05118 -0.002 -0.000 -0.051
3 6 4py 0.03439 0.00693 0.000 -0.001 -0.007
3 7 4pz 0.01399 0.00782 -0.001 0.001 -0.008
3 8 4px 0.10747 0.00120 0.001 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00893 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00949 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00267 -0.000 0.000 0.003
3 Total 7.03117 0.07834 0.000 -0.000 -0.078
4 1 4s 1.87172 0.01133 0.000 0.000 -0.011
4 2 4s 0.04353 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70660 0.00503 0.000 -0.004 0.003
4 4 4pz 1.69874 0.02153 0.003 0.004 -0.021
4 5 4px 1.49776 0.05079 -0.002 0.000 -0.051
4 6 4py 0.03403 0.00696 0.000 0.001 -0.007
4 7 4pz 0.01509 0.00789 -0.001 -0.001 -0.008
4 8 4px 0.10886 0.00097 0.000 0.000 0.001
4 9 4Pdxy 0.01237 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01209 0.00252 0.000 0.000 0.003
4 12 4Pdxz 0.00949 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00267 -0.000 -0.000 0.003
4 Total 7.03082 0.07745 0.000 0.000 -0.077
5 1 4s 1.87165 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00501 0.000 -0.000 0.005
5 3 4py 1.39489 0.07749 0.000 0.000 -0.077
5 4 4pz 1.69951 0.02196 -0.005 -0.000 -0.021
5 5 4px 1.81057 0.03007 0.004 -0.000 0.030
5 6 4py 0.14536 0.00477 -0.000 -0.000 0.005
5 7 4pz 0.01454 0.00780 0.001 0.000 -0.008
5 8 4px -0.00319 0.01078 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00274 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00250 -0.000 -0.000 0.002
5 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00244 0.000 -0.000 0.002
5 Total 7.03131 0.07797 -0.001 0.000 -0.078
6 1 4s 1.87188 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04351 0.00500 -0.000 0.000 0.005
6 3 4py 1.70771 0.00479 0.000 0.004 0.003
6 4 4pz 1.69867 0.02273 0.002 -0.004 -0.022
6 5 4px 1.50124 0.05100 -0.002 -0.000 -0.051
6 6 4py 0.03348 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01434 0.00768 -0.001 0.001 -0.008
6 8 4px 0.10674 0.00121 0.000 -0.000 0.001
6 9 4Pdxy 0.01229 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
6 Total 7.03181 0.07892 0.000 -0.000 -0.079
7 1 4s 1.87195 0.01132 0.000 0.000 -0.011
7 2 4s 0.04349 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70811 0.00488 0.000 -0.004 0.003
7 4 4pz 1.69809 0.02225 0.003 0.004 -0.022
7 5 4px 1.49974 0.05106 -0.002 0.000 -0.051
7 6 4py 0.03325 0.00681 0.000 0.001 -0.007
7 7 4pz 0.01482 0.00777 -0.001 -0.001 -0.008
7 8 4px 0.10762 0.00108 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00886 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00262 -0.000 -0.000 0.003
7 Total 7.03136 0.07844 0.000 0.000 -0.078
8 1 4s 1.87185 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04352 0.00501 0.000 -0.000 0.005
8 3 4py 1.39777 0.07804 0.000 0.000 -0.078
8 4 4pz 1.70031 0.02214 -0.005 -0.000 -0.022
8 5 4px 1.81030 0.02925 0.004 -0.000 0.029
8 6 4py 0.14339 0.00508 -0.000 -0.000 0.005
8 7 4pz 0.01378 0.00771 0.001 0.000 -0.008
8 8 4px -0.00346 0.01065 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00268 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01198 0.00244 -0.000 0.000 0.002
8 12 4Pdxz 0.00859 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00240 0.000 -0.000 0.002
8 Total 7.03169 0.07922 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 116
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452043 0.000000 0.000000
-3.226022 5.587634 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452043 6.452043 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.5298
<dSpData1D:S at geom step 116
<sparsity:sparsity for geom step 116
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 117
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 116
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00078 -0.00129 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.328 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200601 -3933.201153 -3933.201153 0.000283 -4.710131 0.003898
spin moment: {S} , |S| = { -0.00078 -0.00128 6.00345 } 6.00345
scf: 2 -3933.201053 -3933.201119 -3933.201119 0.000386 -4.710138 0.016768
spin moment: {S} , |S| = { -0.00078 -0.00128 6.00345 } 6.00345
scf: 3 -3933.201151 -3933.201155 -3933.201155 0.000316 -4.710131 0.000212
spin moment: {S} , |S| = { -0.00078 -0.00128 6.00345 } 6.00345
scf: 4 -3933.201155 -3933.201155 -3933.201155 0.000012 -4.710130 0.000140
spin moment: {S} , |S| = { -0.00078 -0.00128 6.00345 } 6.00345
scf: 5 -3933.201155 -3933.201155 -3933.201155 0.000005 -4.710131 0.000047
spin moment: {S} , |S| = { -0.00078 -0.00128 6.00345 } 6.00345
scf: 6 -3933.201155 -3933.201155 -3933.201155 0.000004 -4.710132 0.000023
spin moment: {S} , |S| = { -0.00078 -0.00128 6.00345 } 6.00345
scf: 7 -3933.201155 -3933.201155 -3933.201155 0.000002 -4.710133 0.000013
spin moment: {S} , |S| = { -0.00078 -0.00128 6.00345 } 6.00345
scf: 8 -3933.201155 -3933.201155 -3933.201155 0.000001 -4.710133 0.000006
spin moment: {S} , |S| = { -0.00078 -0.00128 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000011826
max |H_out - H_in| (eV) : 0.0000062543
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2012
spin moment: {S} , |S| = { -0.00078 -0.00128 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.020831 -0.012340 -0.000900
2 -0.001428 0.001880 -0.000550
3 -0.015335 -0.001183 -0.014331
4 0.005642 -0.004253 -0.006090
5 -0.010042 0.003767 -0.008761
6 0.001792 0.008069 -0.010598
7 0.004823 0.007893 -0.014560
8 -0.014136 0.001384 -0.006596
----------------------------------------
Tot -0.007853 0.005216 -0.062385
----------------------------------------
Max 0.020831
Res 0.009213 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.020831 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.01 -0.05 -0.04 -0.03 0.09
(Free)E + p*V (eV/cell) -3933.1769
Target enthalpy (eV/cell) -3933.2012
siesta: Stress tensor (static) (eV/Ang**3):
-0.000046 0.000054 -0.000017
0.000054 0.000009 -0.000025
-0.000017 -0.000025 -0.000030
siesta: Pressure (static): 0.03598250 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000046 0.000054 -0.000017
0.000054 0.000009 -0.000025
-0.000017 -0.000025 -0.000030
siesta: Pressure (total): 0.03598250 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26097 0.03214 -0.000 -0.000 0.032
1 2 4s 0.84755 0.04271 -0.000 -0.000 0.043
1 3 4py 0.21180 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21184 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11915 0.68328 0.008 -0.000 0.683
1 7 3dyz 1.01940 0.40971 -0.009 -0.000 0.410
1 8 3dz2 1.19301 0.93742 -0.000 -0.000 0.937
1 9 3dxz 1.01999 0.40992 0.009 -0.000 0.410
1 10 3dx2-y2 1.11913 0.68312 -0.008 -0.000 0.683
1 11 3dxy -0.15806 0.01816 -0.004 -0.000 -0.018
1 12 3dyz -0.18189 0.00571 0.004 -0.000 0.004
1 13 3dz2 -0.11310 0.02312 0.000 0.000 -0.023
1 14 3dxz -0.18233 0.00552 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15801 0.01808 0.004 -0.000 -0.018
1 Total 5.90570 3.23745 -0.001 -0.001 3.237
2 1 4s -0.26186 0.03214 0.000 0.000 0.032
2 2 4s 0.84877 0.04259 -0.000 -0.000 0.043
2 3 4py 0.21181 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21814 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21164 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11930 0.68310 0.008 -0.000 0.683
2 7 3dyz 1.02010 0.40955 -0.009 -0.000 0.409
2 8 3dz2 1.19359 0.93752 -0.000 -0.000 0.938
2 9 3dxz 1.01949 0.40959 0.009 -0.000 0.409
2 10 3dx2-y2 1.11933 0.68322 -0.008 -0.000 0.683
2 11 3dxy -0.15808 0.01816 -0.004 -0.000 -0.018
2 12 3dyz -0.18225 0.00562 0.004 -0.000 0.004
2 13 3dz2 -0.11356 0.02339 -0.000 -0.000 -0.023
2 14 3dxz -0.18207 0.00559 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15822 0.01827 0.004 0.000 -0.018
2 Total 5.90614 3.23630 -0.000 -0.000 3.236
----------------------------------------------------------------
Total 11.81183 6.47375 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87162 0.01138 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70483 0.00455 0.000 0.004 0.002
3 4 4pz 1.70113 0.02137 0.003 -0.004 -0.021
3 5 4px 1.49955 0.05115 -0.002 -0.000 -0.051
3 6 4py 0.03451 0.00694 0.000 -0.001 -0.007
3 7 4pz 0.01399 0.00783 -0.001 0.001 -0.008
3 8 4px 0.10748 0.00120 0.001 -0.000 0.001
3 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00893 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00949 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00268 -0.000 0.000 0.003
3 Total 7.03111 0.07829 0.000 -0.000 -0.078
4 1 4s 1.87172 0.01133 0.000 0.000 -0.011
4 2 4s 0.04353 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70665 0.00504 0.000 -0.004 0.003
4 4 4pz 1.69881 0.02148 0.003 0.004 -0.021
4 5 4px 1.49756 0.05081 -0.002 0.000 -0.051
4 6 4py 0.03400 0.00697 0.000 0.001 -0.007
4 7 4pz 0.01509 0.00789 -0.001 -0.001 -0.008
4 8 4px 0.10896 0.00097 0.000 0.000 0.001
4 9 4Pdxy 0.01238 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01209 0.00252 0.000 0.000 0.003
4 12 4Pdxz 0.00949 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00267 -0.000 -0.000 0.003
4 Total 7.03082 0.07740 0.000 0.000 -0.077
5 1 4s 1.87165 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00501 0.000 -0.000 0.005
5 3 4py 1.39478 0.07746 0.000 0.000 -0.077
5 4 4pz 1.69950 0.02193 -0.005 -0.000 -0.021
5 5 4px 1.81054 0.03010 0.004 -0.000 0.030
5 6 4py 0.14544 0.00476 -0.000 -0.000 0.005
5 7 4pz 0.01457 0.00780 0.001 0.000 -0.008
5 8 4px -0.00317 0.01079 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01208 0.00250 -0.000 0.000 0.002
5 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00244 0.000 -0.000 0.002
5 Total 7.03130 0.07790 -0.001 0.000 -0.078
6 1 4s 1.87190 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04350 0.00500 -0.000 0.000 0.005
6 3 4py 1.70772 0.00478 0.000 0.004 0.003
6 4 4pz 1.69856 0.02280 0.002 -0.004 -0.022
6 5 4px 1.50150 0.05097 -0.002 -0.000 -0.051
6 6 4py 0.03348 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01434 0.00767 -0.001 0.001 -0.008
6 8 4px 0.10661 0.00122 0.000 -0.000 0.001
6 9 4Pdxy 0.01228 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
6 Total 7.03186 0.07895 0.000 -0.000 -0.079
7 1 4s 1.87198 0.01132 0.000 0.000 -0.011
7 2 4s 0.04348 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70830 0.00489 0.000 -0.004 0.003
7 4 4pz 1.69807 0.02228 0.003 0.004 -0.022
7 5 4px 1.49980 0.05111 -0.002 0.000 -0.051
7 6 4py 0.03314 0.00680 0.000 0.001 -0.007
7 7 4pz 0.01480 0.00776 -0.001 -0.001 -0.008
7 8 4px 0.10756 0.00109 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00886 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00200 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00261 -0.000 -0.000 0.003
7 Total 7.03141 0.07850 0.000 0.000 -0.079
8 1 4s 1.87186 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04352 0.00501 0.000 -0.000 0.005
8 3 4py 1.39788 0.07805 0.000 0.000 -0.078
8 4 4pz 1.70032 0.02214 -0.005 -0.000 -0.022
8 5 4px 1.81026 0.02921 0.004 -0.000 0.029
8 6 4py 0.14332 0.00509 -0.000 -0.000 0.005
8 7 4pz 0.01376 0.00771 0.001 0.000 -0.008
8 8 4px -0.00347 0.01065 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00268 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01198 0.00244 -0.000 0.000 0.002
8 12 4Pdxz 0.00859 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00240 0.000 -0.000 0.002
8 Total 7.03168 0.07927 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 117
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452121 0.000000 0.000000
-3.226061 5.587701 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452121 6.452121 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.5559
<dSpData1D:S at geom step 117
<sparsity:sparsity for geom step 117
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 118
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 117
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00079 -0.00128 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.293 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201369 -3933.201155 -3933.201155 0.000110 -4.710158 0.001521
spin moment: {S} , |S| = { -0.00079 -0.00127 6.00345 } 6.00345
scf: 2 -3933.201132 -3933.201150 -3933.201150 0.000152 -4.710670 0.006554
spin moment: {S} , |S| = { -0.00079 -0.00127 6.00345 } 6.00345
scf: 3 -3933.201161 -3933.201155 -3933.201155 0.000124 -4.710158 0.000082
spin moment: {S} , |S| = { -0.00079 -0.00127 6.00345 } 6.00345
scf: 4 -3933.201155 -3933.201155 -3933.201155 0.000005 -4.710159 0.000059
spin moment: {S} , |S| = { -0.00079 -0.00127 6.00345 } 6.00345
scf: 5 -3933.201155 -3933.201155 -3933.201155 0.000002 -4.710158 0.000018
spin moment: {S} , |S| = { -0.00079 -0.00127 6.00345 } 6.00345
scf: 6 -3933.201155 -3933.201155 -3933.201155 0.000001 -4.710158 0.000009
spin moment: {S} , |S| = { -0.00079 -0.00127 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000013585
max |H_out - H_in| (eV) : 0.0000086268
SCF cycle converged after 6 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2012
spin moment: {S} , |S| = { -0.00079 -0.00127 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.020721 -0.012261 -0.000773
2 -0.001286 0.001765 -0.002434
3 -0.014928 -0.001114 -0.013664
4 0.005428 -0.004027 -0.005849
5 -0.009738 0.003697 -0.008480
6 0.001625 0.007765 -0.010114
7 0.004567 0.007557 -0.013979
8 -0.013699 0.001511 -0.006424
----------------------------------------
Tot -0.007311 0.004894 -0.061717
----------------------------------------
Max 0.020721
Res 0.008972 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.020721 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.02 -0.05 -0.04 -0.03 0.09
(Free)E + p*V (eV/cell) -3933.1774
Target enthalpy (eV/cell) -3933.2012
siesta: Stress tensor (static) (eV/Ang**3):
-0.000046 0.000054 -0.000017
0.000055 0.000010 -0.000024
-0.000017 -0.000024 -0.000030
siesta: Pressure (static): 0.03520636 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000046 0.000054 -0.000017
0.000055 0.000010 -0.000024
-0.000017 -0.000024 -0.000030
siesta: Pressure (total): 0.03520636 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26096 0.03213 -0.000 -0.000 0.032
1 2 4s 0.84754 0.04271 -0.000 -0.000 0.043
1 3 4py 0.21180 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21184 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11915 0.68327 0.008 -0.000 0.683
1 7 3dyz 1.01942 0.40972 -0.009 -0.000 0.410
1 8 3dz2 1.19301 0.93742 -0.000 -0.000 0.937
1 9 3dxz 1.01998 0.40991 0.009 -0.000 0.410
1 10 3dx2-y2 1.11913 0.68312 -0.008 -0.000 0.683
1 11 3dxy -0.15805 0.01816 -0.004 -0.000 -0.018
1 12 3dyz -0.18190 0.00571 0.004 -0.000 0.004
1 13 3dz2 -0.11310 0.02312 0.000 0.000 -0.023
1 14 3dxz -0.18232 0.00552 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15800 0.01808 0.004 -0.000 -0.018
1 Total 5.90570 3.23745 -0.001 -0.001 3.237
2 1 4s -0.26182 0.03213 0.000 0.000 0.032
2 2 4s 0.84873 0.04259 -0.000 -0.000 0.043
2 3 4py 0.21181 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21814 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21164 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11930 0.68310 0.008 -0.000 0.683
2 7 3dyz 1.02009 0.40956 -0.009 -0.000 0.409
2 8 3dz2 1.19358 0.93752 -0.000 -0.000 0.938
2 9 3dxz 1.01950 0.40959 0.009 -0.000 0.409
2 10 3dx2-y2 1.11932 0.68322 -0.008 -0.000 0.683
2 11 3dxy -0.15808 0.01816 -0.004 -0.000 -0.018
2 12 3dyz -0.18224 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11355 0.02338 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00559 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15821 0.01827 0.004 0.000 -0.018
2 Total 5.90613 3.23631 -0.000 -0.000 3.236
----------------------------------------------------------------
Total 11.81184 6.47376 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87162 0.01138 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70494 0.00455 0.000 0.004 0.002
3 4 4pz 1.70110 0.02140 0.003 -0.004 -0.021
3 5 4px 1.49956 0.05116 -0.002 -0.000 -0.051
3 6 4py 0.03446 0.00694 0.000 -0.001 -0.007
3 7 4pz 0.01399 0.00783 -0.001 0.001 -0.008
3 8 4px 0.10747 0.00120 0.001 -0.000 0.001
3 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00893 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00949 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00267 -0.000 0.000 0.003
3 Total 7.03113 0.07831 0.000 -0.000 -0.078
4 1 4s 1.87172 0.01133 0.000 0.000 -0.011
4 2 4s 0.04353 0.00498 -0.000 -0.000 0.005
4 3 4py 1.70663 0.00504 0.000 -0.004 0.003
4 4 4pz 1.69878 0.02150 0.003 0.004 -0.021
4 5 4px 1.49764 0.05081 -0.002 0.000 -0.051
4 6 4py 0.03401 0.00697 0.000 0.001 -0.007
4 7 4pz 0.01509 0.00789 -0.001 -0.001 -0.008
4 8 4px 0.10892 0.00097 0.000 0.000 0.001
4 9 4Pdxy 0.01238 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00146 0.000 0.000 0.001
4 11 4Pdz2 0.01209 0.00252 0.000 0.000 0.003
4 12 4Pdxz 0.00949 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00267 -0.000 -0.000 0.003
4 Total 7.03082 0.07742 0.000 0.000 -0.077
5 1 4s 1.87165 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00501 0.000 -0.000 0.005
5 3 4py 1.39482 0.07747 0.000 0.000 -0.077
5 4 4pz 1.69950 0.02194 -0.005 -0.000 -0.021
5 5 4px 1.81055 0.03009 0.004 -0.000 0.030
5 6 4py 0.14541 0.00476 -0.000 -0.000 0.005
5 7 4pz 0.01456 0.00780 0.001 0.000 -0.008
5 8 4px -0.00318 0.01078 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01208 0.00250 -0.000 0.000 0.002
5 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00244 0.000 -0.000 0.002
5 Total 7.03130 0.07793 -0.001 0.000 -0.078
6 1 4s 1.87189 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04350 0.00500 -0.000 0.000 0.005
6 3 4py 1.70772 0.00479 0.000 0.004 0.003
6 4 4pz 1.69860 0.02277 0.002 -0.004 -0.022
6 5 4px 1.50140 0.05098 -0.002 -0.000 -0.051
6 6 4py 0.03348 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01434 0.00768 -0.001 0.001 -0.008
6 8 4px 0.10666 0.00122 0.000 -0.000 0.001
6 9 4Pdxy 0.01228 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
6 Total 7.03184 0.07894 0.000 -0.000 -0.079
7 1 4s 1.87197 0.01132 0.000 0.000 -0.011
7 2 4s 0.04349 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70822 0.00489 0.000 -0.004 0.003
7 4 4pz 1.69808 0.02227 0.003 0.004 -0.022
7 5 4px 1.49977 0.05109 -0.002 0.000 -0.051
7 6 4py 0.03318 0.00681 0.000 0.001 -0.007
7 7 4pz 0.01481 0.00777 -0.001 -0.001 -0.008
7 8 4px 0.10758 0.00109 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00886 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00200 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00262 -0.000 -0.000 0.003
7 Total 7.03139 0.07848 0.000 0.000 -0.078
8 1 4s 1.87186 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04352 0.00501 0.000 -0.000 0.005
8 3 4py 1.39784 0.07805 0.000 0.000 -0.078
8 4 4pz 1.70032 0.02214 -0.005 -0.000 -0.022
8 5 4px 1.81028 0.02923 0.004 -0.000 0.029
8 6 4py 0.14335 0.00508 -0.000 -0.000 0.005
8 7 4pz 0.01377 0.00771 0.001 0.000 -0.008
8 8 4px -0.00347 0.01065 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00268 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01198 0.00244 -0.000 0.000 0.002
8 12 4Pdxz 0.00859 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00240 0.000 -0.000 0.002
8 Total 7.03168 0.07925 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 17. Mean atomic displacement = 0.0012
====================================
Begin CG opt. move = 118
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452025 0.000000 0.000000
-3.226013 5.587618 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452025 6.452025 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.5237
<dSpData1D:S at geom step 118
<sparsity:sparsity for geom step 118
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 119
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 118
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00079 -0.00127 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.336 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200886 -3933.201194 -3933.201194 0.000328 -4.710193 0.003307
spin moment: {S} , |S| = { -0.00079 -0.00127 6.00345 } 6.00345
scf: 2 -3933.201167 -3933.201184 -3933.201184 0.000281 -4.710274 0.011620
spin moment: {S} , |S| = { -0.00079 -0.00126 6.00345 } 6.00345
scf: 3 -3933.201191 -3933.201195 -3933.201195 0.000265 -4.710218 0.000559
spin moment: {S} , |S| = { -0.00079 -0.00127 6.00345 } 6.00345
scf: 4 -3933.201196 -3933.201195 -3933.201195 0.000010 -4.710223 0.000137
spin moment: {S} , |S| = { -0.00079 -0.00126 6.00345 } 6.00345
scf: 5 -3933.201195 -3933.201195 -3933.201195 0.000003 -4.710224 0.000078
spin moment: {S} , |S| = { -0.00079 -0.00126 6.00345 } 6.00345
scf: 6 -3933.201195 -3933.201195 -3933.201195 0.000005 -4.710224 0.000038
spin moment: {S} , |S| = { -0.00079 -0.00126 6.00345 } 6.00345
scf: 7 -3933.201196 -3933.201195 -3933.201195 0.000002 -4.710224 0.000028
spin moment: {S} , |S| = { -0.00079 -0.00126 6.00345 } 6.00345
scf: 8 -3933.201195 -3933.201195 -3933.201195 0.000002 -4.710224 0.000012
spin moment: {S} , |S| = { -0.00079 -0.00126 6.00345 } 6.00345
scf: 9 -3933.201195 -3933.201195 -3933.201195 0.000001 -4.710224 0.000004
spin moment: {S} , |S| = { -0.00079 -0.00126 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010608
max |H_out - H_in| (eV) : 0.0000044181
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2012
spin moment: {S} , |S| = { -0.00079 -0.00126 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.012153 -0.007339 -0.002986
2 -0.000831 0.001555 -0.000076
3 -0.013098 -0.001238 -0.015440
4 0.004920 -0.004875 -0.005163
5 -0.009003 0.002933 -0.008120
6 0.002261 0.008108 -0.010754
7 0.005580 0.008254 -0.015176
8 -0.012614 -0.000584 -0.005190
----------------------------------------
Tot -0.010631 0.006814 -0.062906
----------------------------------------
Max 0.015440
Res 0.008056 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.015440 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.01 -0.05 -0.04 -0.03 0.09
(Free)E + p*V (eV/cell) -3933.1773
Target enthalpy (eV/cell) -3933.2012
siesta: Stress tensor (static) (eV/Ang**3):
-0.000044 0.000053 -0.000018
0.000053 0.000009 -0.000025
-0.000018 -0.000025 -0.000031
siesta: Pressure (static): 0.03542505 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000044 0.000053 -0.000018
0.000053 0.000009 -0.000025
-0.000018 -0.000025 -0.000031
siesta: Pressure (total): 0.03542505 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26108 0.03214 -0.000 -0.000 0.032
1 2 4s 0.84770 0.04270 -0.000 -0.000 0.043
1 3 4py 0.21178 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21816 0.02615 -0.000 -0.000 0.026
1 5 4px 0.21185 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11919 0.68329 0.008 -0.000 0.683
1 7 3dyz 1.01940 0.40965 -0.009 -0.000 0.410
1 8 3dz2 1.19309 0.93743 -0.000 -0.000 0.937
1 9 3dxz 1.02003 0.40992 0.009 -0.000 0.410
1 10 3dx2-y2 1.11915 0.68310 -0.008 -0.000 0.683
1 11 3dxy -0.15806 0.01816 -0.004 -0.000 -0.018
1 12 3dyz -0.18189 0.00571 0.004 -0.000 0.004
1 13 3dz2 -0.11316 0.02315 0.000 0.000 -0.023
1 14 3dxz -0.18235 0.00552 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15804 0.01811 0.004 -0.000 -0.018
1 Total 5.90576 3.23731 -0.001 -0.001 3.237
2 1 4s -0.26176 0.03213 0.000 0.000 0.032
2 2 4s 0.84863 0.04261 -0.000 -0.000 0.043
2 3 4py 0.21180 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21814 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21167 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11925 0.68309 0.008 -0.000 0.683
2 7 3dyz 1.02006 0.40960 -0.009 -0.000 0.410
2 8 3dz2 1.19351 0.93750 -0.000 -0.000 0.937
2 9 3dxz 1.01950 0.40962 0.009 -0.000 0.410
2 10 3dx2-y2 1.11934 0.68324 -0.008 -0.000 0.683
2 11 3dxy -0.15805 0.01815 -0.004 -0.000 -0.018
2 12 3dyz -0.18223 0.00562 0.004 -0.000 0.004
2 13 3dz2 -0.11350 0.02335 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00559 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15822 0.01826 0.004 0.000 -0.018
2 Total 5.90608 3.23643 -0.000 -0.000 3.236
----------------------------------------------------------------
Total 11.81184 6.47374 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87160 0.01138 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00501 -0.000 0.000 0.005
3 3 4py 1.70464 0.00455 0.000 0.004 0.002
3 4 4pz 1.70094 0.02137 0.003 -0.004 -0.021
3 5 4px 1.49946 0.05104 -0.002 -0.000 -0.051
3 6 4py 0.03462 0.00695 0.000 -0.001 -0.007
3 7 4pz 0.01410 0.00784 -0.001 0.001 -0.008
3 8 4px 0.10758 0.00116 0.001 -0.000 0.001
3 9 4Pdxy 0.01236 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00894 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00949 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01165 0.00268 -0.000 0.000 0.003
3 Total 7.03097 0.07820 0.000 -0.000 -0.078
4 1 4s 1.87174 0.01133 0.000 0.000 -0.011
4 2 4s 0.04352 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70687 0.00503 0.000 -0.004 0.003
4 4 4pz 1.69902 0.02150 0.003 0.004 -0.021
4 5 4px 1.49762 0.05089 -0.002 0.000 -0.051
4 6 4py 0.03386 0.00695 0.000 0.001 -0.007
4 7 4pz 0.01498 0.00788 -0.001 -0.001 -0.008
4 8 4px 0.10889 0.00099 0.000 0.000 0.001
4 9 4Pdxy 0.01237 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01208 0.00252 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00267 -0.000 -0.000 0.003
4 Total 7.03096 0.07749 0.000 0.000 -0.077
5 1 4s 1.87166 0.01137 -0.000 0.000 -0.011
5 2 4s 0.04354 0.00501 0.000 -0.000 0.005
5 3 4py 1.39493 0.07746 0.000 0.000 -0.077
5 4 4pz 1.69954 0.02190 -0.005 -0.000 -0.021
5 5 4px 1.81046 0.03006 0.004 -0.000 0.030
5 6 4py 0.14537 0.00477 -0.000 -0.000 0.005
5 7 4pz 0.01455 0.00780 0.001 0.000 -0.008
5 8 4px -0.00316 0.01078 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00250 -0.000 0.000 0.002
5 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00244 0.000 -0.000 0.002
5 Total 7.03133 0.07791 -0.001 0.000 -0.078
6 1 4s 1.87190 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04350 0.00500 -0.000 0.000 0.005
6 3 4py 1.70754 0.00475 0.000 0.004 0.003
6 4 4pz 1.69855 0.02278 0.002 -0.004 -0.022
6 5 4px 1.50171 0.05092 -0.002 -0.000 -0.051
6 6 4py 0.03355 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01434 0.00768 -0.001 0.001 -0.008
6 8 4px 0.10653 0.00122 0.000 -0.000 0.001
6 9 4Pdxy 0.01228 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
6 Total 7.03186 0.07895 0.000 -0.000 -0.079
7 1 4s 1.87199 0.01132 0.000 0.000 -0.011
7 2 4s 0.04348 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70841 0.00487 0.000 -0.004 0.003
7 4 4pz 1.69827 0.02230 0.003 0.004 -0.022
7 5 4px 1.49991 0.05116 -0.002 0.000 -0.051
7 6 4py 0.03306 0.00679 0.000 0.001 -0.007
7 7 4pz 0.01469 0.00775 -0.001 -0.001 -0.008
7 8 4px 0.10746 0.00112 0.000 0.000 0.001
7 9 4Pdxy 0.01230 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00885 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00200 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00261 -0.000 -0.000 0.003
7 Total 7.03153 0.07859 0.000 0.000 -0.079
8 1 4s 1.87183 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04353 0.00501 0.000 -0.000 0.005
8 3 4py 1.39759 0.07799 0.000 0.000 -0.078
8 4 4pz 1.70010 0.02213 -0.005 0.000 -0.022
8 5 4px 1.81021 0.02930 0.004 -0.000 0.029
8 6 4py 0.14350 0.00505 -0.000 -0.000 0.005
8 7 4pz 0.01389 0.00772 0.001 0.000 -0.008
8 8 4px -0.00339 0.01066 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01199 0.00245 -0.000 0.000 0.002
8 12 4Pdxz 0.00859 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00240 0.000 -0.000 0.002
8 Total 7.03152 0.07916 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 119
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.451929 0.000000 0.000000
-3.225965 5.587535 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451929 6.451929 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.4915
<dSpData1D:S at geom step 119
<sparsity:sparsity for geom step 119
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 120
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 119
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00079 -0.00126 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.379 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200913 -3933.201223 -3933.201223 0.000328 -4.710272 0.003304
spin moment: {S} , |S| = { -0.00079 -0.00126 6.00345 } 6.00345
scf: 2 -3933.201196 -3933.201214 -3933.201214 0.000272 -4.710355 0.011307
spin moment: {S} , |S| = { -0.00080 -0.00125 6.00345 } 6.00345
scf: 3 -3933.201220 -3933.201224 -3933.201224 0.000258 -4.710297 0.000555
spin moment: {S} , |S| = { -0.00079 -0.00126 6.00345 } 6.00345
scf: 4 -3933.201224 -3933.201224 -3933.201224 0.000010 -4.710303 0.000137
spin moment: {S} , |S| = { -0.00080 -0.00125 6.00345 } 6.00345
scf: 5 -3933.201224 -3933.201224 -3933.201224 0.000003 -4.710303 0.000078
spin moment: {S} , |S| = { -0.00080 -0.00125 6.00345 } 6.00345
scf: 6 -3933.201224 -3933.201224 -3933.201224 0.000005 -4.710303 0.000039
spin moment: {S} , |S| = { -0.00080 -0.00125 6.00345 } 6.00345
scf: 7 -3933.201224 -3933.201224 -3933.201224 0.000002 -4.710303 0.000027
spin moment: {S} , |S| = { -0.00080 -0.00125 6.00345 } 6.00345
scf: 8 -3933.201224 -3933.201224 -3933.201224 0.000002 -4.710304 0.000012
spin moment: {S} , |S| = { -0.00080 -0.00125 6.00345 } 6.00345
scf: 9 -3933.201224 -3933.201224 -3933.201224 0.000001 -4.710303 0.000004
spin moment: {S} , |S| = { -0.00080 -0.00125 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010778
max |H_out - H_in| (eV) : 0.0000044341
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2012
spin moment: {S} , |S| = { -0.00080 -0.00125 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.003527 -0.002399 -0.005168
2 -0.000263 0.001266 0.003912
3 -0.011266 -0.001362 -0.017216
4 0.004411 -0.005716 -0.004478
5 -0.008266 0.002170 -0.007762
6 0.002897 0.008448 -0.011387
7 0.006596 0.008946 -0.016373
8 -0.011525 -0.002690 -0.003954
----------------------------------------
Tot -0.013890 0.008663 -0.062425
----------------------------------------
Max 0.017216
Res 0.007771 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.017216 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.01 -0.05 -0.04 -0.03 0.08
(Free)E + p*V (eV/cell) -3933.1771
Target enthalpy (eV/cell) -3933.2012
siesta: Stress tensor (static) (eV/Ang**3):
-0.000042 0.000052 -0.000019
0.000052 0.000007 -0.000026
-0.000019 -0.000026 -0.000032
siesta: Pressure (static): 0.03567385 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000042 0.000052 -0.000019
0.000052 0.000007 -0.000026
-0.000019 -0.000026 -0.000032
siesta: Pressure (total): 0.03567385 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26120 0.03214 -0.000 -0.000 0.032
1 2 4s 0.84786 0.04268 -0.000 -0.000 0.043
1 3 4py 0.21175 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21816 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21185 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11923 0.68330 0.008 -0.000 0.683
1 7 3dyz 1.01937 0.40959 -0.009 -0.000 0.409
1 8 3dz2 1.19316 0.93745 -0.000 -0.000 0.937
1 9 3dxz 1.02008 0.40994 0.009 -0.000 0.410
1 10 3dx2-y2 1.11917 0.68309 -0.008 -0.000 0.683
1 11 3dxy -0.15807 0.01817 -0.004 -0.000 -0.018
1 12 3dyz -0.18188 0.00570 0.004 -0.000 0.004
1 13 3dz2 -0.11322 0.02319 0.000 0.000 -0.023
1 14 3dxz -0.18238 0.00552 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15808 0.01814 0.004 -0.000 -0.018
1 Total 5.90582 3.23718 -0.001 -0.001 3.237
2 1 4s -0.26169 0.03214 0.000 0.000 0.032
2 2 4s 0.84853 0.04262 -0.000 -0.000 0.043
2 3 4py 0.21179 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21814 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21170 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11920 0.68307 0.008 -0.000 0.683
2 7 3dyz 1.02004 0.40963 -0.009 -0.000 0.410
2 8 3dz2 1.19345 0.93748 -0.000 -0.000 0.937
2 9 3dxz 1.01950 0.40964 0.009 -0.000 0.410
2 10 3dx2-y2 1.11935 0.68325 -0.008 -0.000 0.683
2 11 3dxy -0.15802 0.01814 -0.004 -0.000 -0.018
2 12 3dyz -0.18221 0.00562 0.004 -0.000 0.004
2 13 3dz2 -0.11345 0.02332 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00559 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15823 0.01826 0.004 0.000 -0.018
2 Total 5.90603 3.23655 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81185 6.47373 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87157 0.01138 0.000 -0.000 -0.011
3 2 4s 0.04357 0.00501 -0.000 0.000 0.005
3 3 4py 1.70435 0.00454 0.000 0.004 0.002
3 4 4pz 1.70077 0.02133 0.003 -0.004 -0.021
3 5 4px 1.49936 0.05092 -0.002 -0.000 -0.051
3 6 4py 0.03479 0.00696 0.000 -0.001 -0.007
3 7 4pz 0.01421 0.00786 -0.001 0.001 -0.008
3 8 4px 0.10769 0.00113 0.001 -0.000 0.001
3 9 4Pdxy 0.01237 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00894 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00949 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01165 0.00268 -0.000 0.000 0.003
3 Total 7.03082 0.07810 0.000 -0.000 -0.078
4 1 4s 1.87175 0.01134 0.000 0.000 -0.011
4 2 4s 0.04351 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70711 0.00502 0.000 -0.004 0.003
4 4 4pz 1.69925 0.02150 0.003 0.004 -0.021
4 5 4px 1.49759 0.05098 -0.002 0.000 -0.051
4 6 4py 0.03371 0.00693 0.000 0.001 -0.007
4 7 4pz 0.01486 0.00787 -0.001 -0.001 -0.008
4 8 4px 0.10886 0.00100 0.000 0.000 0.001
4 9 4Pdxy 0.01236 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00251 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00267 -0.000 -0.000 0.003
4 Total 7.03109 0.07756 0.000 0.000 -0.078
5 1 4s 1.87167 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04354 0.00501 0.000 -0.000 0.005
5 3 4py 1.39503 0.07746 0.000 0.000 -0.077
5 4 4pz 1.69957 0.02187 -0.005 -0.000 -0.021
5 5 4px 1.81037 0.03002 0.004 -0.000 0.030
5 6 4py 0.14534 0.00477 -0.000 -0.000 0.005
5 7 4pz 0.01454 0.00781 0.001 0.000 -0.008
5 8 4px -0.00314 0.01077 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00274 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00250 -0.000 0.000 0.002
5 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00244 0.000 -0.000 0.002
5 Total 7.03135 0.07789 -0.001 0.000 -0.078
6 1 4s 1.87192 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04349 0.00500 -0.000 0.000 0.005
6 3 4py 1.70736 0.00470 0.000 0.004 0.003
6 4 4pz 1.69850 0.02279 0.002 -0.004 -0.022
6 5 4px 1.50202 0.05086 -0.002 -0.000 -0.051
6 6 4py 0.03361 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01435 0.00768 -0.001 0.001 -0.008
6 8 4px 0.10639 0.00122 0.000 -0.000 0.001
6 9 4Pdxy 0.01228 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
6 Total 7.03188 0.07897 0.000 -0.000 -0.079
7 1 4s 1.87201 0.01132 0.000 0.000 -0.011
7 2 4s 0.04347 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70859 0.00485 0.000 -0.004 0.003
7 4 4pz 1.69845 0.02234 0.003 0.004 -0.022
7 5 4px 1.50006 0.05124 -0.002 0.000 -0.051
7 6 4py 0.03294 0.00678 0.000 0.001 -0.007
7 7 4pz 0.01457 0.00774 -0.001 -0.001 -0.008
7 8 4px 0.10733 0.00114 0.000 0.000 0.001
7 9 4Pdxy 0.01229 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00885 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01202 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00200 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00261 -0.000 -0.000 0.003
7 Total 7.03166 0.07870 0.000 0.000 -0.079
8 1 4s 1.87180 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00500 0.000 -0.000 0.005
8 3 4py 1.39735 0.07794 0.000 0.000 -0.078
8 4 4pz 1.69989 0.02211 -0.005 0.000 -0.022
8 5 4px 1.81015 0.02937 0.004 -0.000 0.029
8 6 4py 0.14365 0.00502 -0.000 -0.000 0.005
8 7 4pz 0.01401 0.00774 0.001 0.000 -0.008
8 8 4px -0.00332 0.01068 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01200 0.00245 -0.000 0.000 0.002
8 12 4Pdxz 0.00860 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01268 0.00241 0.000 -0.000 0.002
8 Total 7.03135 0.07907 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 120
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.451833 0.000000 0.000000
-3.225917 5.587451 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451833 6.451833 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.4593
<dSpData1D:S at geom step 120
<sparsity:sparsity for geom step 120
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 121
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 120
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00080 -0.00125 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.422 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200927 -3933.201240 -3933.201240 0.000328 -4.710363 0.003303
spin moment: {S} , |S| = { -0.00080 -0.00125 6.00345 } 6.00345
scf: 2 -3933.201213 -3933.201230 -3933.201230 0.000273 -4.709940 0.011327
spin moment: {S} , |S| = { -0.00080 -0.00125 6.00345 } 6.00345
scf: 3 -3933.201237 -3933.201241 -3933.201241 0.000258 -4.710388 0.000555
spin moment: {S} , |S| = { -0.00080 -0.00125 6.00345 } 6.00345
scf: 4 -3933.201241 -3933.201241 -3933.201241 0.000010 -4.710394 0.000137
spin moment: {S} , |S| = { -0.00080 -0.00125 6.00345 } 6.00345
scf: 5 -3933.201241 -3933.201241 -3933.201241 0.000003 -4.710395 0.000078
spin moment: {S} , |S| = { -0.00080 -0.00125 6.00345 } 6.00345
scf: 6 -3933.201241 -3933.201241 -3933.201241 0.000005 -4.710395 0.000039
spin moment: {S} , |S| = { -0.00081 -0.00125 6.00345 } 6.00345
scf: 7 -3933.201241 -3933.201241 -3933.201241 0.000002 -4.710395 0.000027
spin moment: {S} , |S| = { -0.00081 -0.00124 6.00345 } 6.00345
scf: 8 -3933.201241 -3933.201241 -3933.201241 0.000002 -4.710395 0.000012
spin moment: {S} , |S| = { -0.00081 -0.00124 6.00345 } 6.00345
scf: 9 -3933.201241 -3933.201241 -3933.201241 0.000001 -4.710395 0.000004
spin moment: {S} , |S| = { -0.00081 -0.00124 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010785
max |H_out - H_in| (eV) : 0.0000044355
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2012
spin moment: {S} , |S| = { -0.00081 -0.00124 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.005145 0.002561 -0.007274
2 0.000166 0.001064 0.008810
3 -0.009432 -0.001487 -0.018994
4 0.003896 -0.006554 -0.003796
5 -0.007530 0.001406 -0.007406
6 0.003533 0.008791 -0.012021
7 0.007610 0.009638 -0.017567
8 -0.010432 -0.004806 -0.002709
----------------------------------------
Tot -0.017334 0.010614 -0.060957
----------------------------------------
Max 0.018994
Res 0.008256 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.018994 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.01 -0.05 -0.04 -0.03 0.08
(Free)E + p*V (eV/cell) -3933.1770
Target enthalpy (eV/cell) -3933.2012
siesta: Stress tensor (static) (eV/Ang**3):
-0.000041 0.000051 -0.000019
0.000051 0.000006 -0.000027
-0.000019 -0.000027 -0.000033
siesta: Pressure (static): 0.03595843 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000041 0.000051 -0.000019
0.000051 0.000006 -0.000027
-0.000019 -0.000027 -0.000033
siesta: Pressure (total): 0.03595843 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26132 0.03214 -0.000 -0.000 0.032
1 2 4s 0.84802 0.04267 -0.000 -0.000 0.043
1 3 4py 0.21173 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21815 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21186 0.03217 -0.000 -0.000 0.032
1 6 3dxy 1.11927 0.68331 0.008 -0.000 0.683
1 7 3dyz 1.01935 0.40952 -0.009 -0.000 0.409
1 8 3dz2 1.19324 0.93746 -0.000 -0.000 0.937
1 9 3dxz 1.02013 0.40995 0.009 -0.000 0.410
1 10 3dx2-y2 1.11919 0.68307 -0.008 -0.000 0.683
1 11 3dxy -0.15808 0.01817 -0.004 -0.000 -0.018
1 12 3dyz -0.18186 0.00570 0.004 -0.000 0.004
1 13 3dz2 -0.11328 0.02322 0.000 0.000 -0.023
1 14 3dxz -0.18241 0.00553 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15811 0.01816 0.004 0.000 -0.018
1 Total 5.90587 3.23704 -0.001 -0.001 3.237
2 1 4s -0.26163 0.03214 0.000 -0.000 0.032
2 2 4s 0.84843 0.04263 -0.000 -0.000 0.043
2 3 4py 0.21178 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21173 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11915 0.68306 0.008 -0.000 0.683
2 7 3dyz 1.02001 0.40967 -0.009 -0.000 0.410
2 8 3dz2 1.19339 0.93747 -0.000 -0.000 0.937
2 9 3dxz 1.01950 0.40967 0.009 -0.000 0.410
2 10 3dx2-y2 1.11937 0.68327 -0.008 -0.000 0.683
2 11 3dxy -0.15800 0.01813 -0.004 0.000 -0.018
2 12 3dyz -0.18219 0.00562 0.004 -0.000 0.004
2 13 3dz2 -0.11340 0.02329 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00559 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15824 0.01825 0.004 0.000 -0.018
2 Total 5.90598 3.23667 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81185 6.47371 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87155 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04358 0.00501 -0.000 0.000 0.005
3 3 4py 1.70405 0.00454 0.000 0.004 0.002
3 4 4pz 1.70061 0.02130 0.003 -0.004 -0.021
3 5 4px 1.49926 0.05080 -0.002 -0.000 -0.051
3 6 4py 0.03495 0.00696 0.000 -0.001 -0.007
3 7 4pz 0.01432 0.00787 -0.001 0.001 -0.008
3 8 4px 0.10780 0.00109 0.001 -0.000 0.001
3 9 4Pdxy 0.01238 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00895 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00950 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01166 0.00269 -0.000 0.000 0.003
3 Total 7.03066 0.07799 0.000 -0.000 -0.078
4 1 4s 1.87177 0.01134 0.000 0.000 -0.011
4 2 4s 0.04350 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70735 0.00501 0.000 -0.004 0.003
4 4 4pz 1.69948 0.02151 0.003 0.004 -0.021
4 5 4px 1.49757 0.05107 -0.002 0.000 -0.051
4 6 4py 0.03356 0.00692 0.000 0.001 -0.007
4 7 4pz 0.01475 0.00785 -0.001 -0.001 -0.008
4 8 4px 0.10883 0.00102 0.000 0.000 0.001
4 9 4Pdxy 0.01235 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00251 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00266 -0.000 -0.000 0.003
4 Total 7.03122 0.07763 0.000 0.000 -0.078
5 1 4s 1.87169 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00500 0.000 -0.000 0.005
5 3 4py 1.39514 0.07746 0.000 0.000 -0.077
5 4 4pz 1.69960 0.02183 -0.005 0.000 -0.021
5 5 4px 1.81028 0.02999 0.004 -0.000 0.030
5 6 4py 0.14531 0.00478 -0.000 -0.000 0.005
5 7 4pz 0.01454 0.00781 0.001 0.000 -0.008
5 8 4px -0.00313 0.01077 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00274 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00250 -0.000 0.000 0.002
5 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00245 0.000 -0.000 0.002
5 Total 7.03138 0.07788 -0.001 0.000 -0.078
6 1 4s 1.87193 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00500 -0.000 0.000 0.005
6 3 4py 1.70718 0.00466 0.000 0.004 0.003
6 4 4pz 1.69845 0.02280 0.002 -0.004 -0.022
6 5 4px 1.50232 0.05080 -0.002 -0.000 -0.051
6 6 4py 0.03368 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01435 0.00768 -0.001 0.001 -0.008
6 8 4px 0.10626 0.00122 0.000 -0.000 0.001
6 9 4Pdxy 0.01228 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
6 Total 7.03190 0.07898 0.000 -0.000 -0.079
7 1 4s 1.87203 0.01133 0.000 0.000 -0.011
7 2 4s 0.04346 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70877 0.00483 0.000 -0.004 0.003
7 4 4pz 1.69864 0.02238 0.003 0.004 -0.022
7 5 4px 1.50020 0.05131 -0.002 0.000 -0.051
7 6 4py 0.03282 0.00677 0.000 0.001 -0.007
7 7 4pz 0.01445 0.00772 -0.001 -0.001 -0.008
7 8 4px 0.10720 0.00117 0.000 0.000 0.001
7 9 4Pdxy 0.01229 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00884 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01201 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00200 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00260 -0.000 -0.000 0.003
7 Total 7.03179 0.07882 0.000 0.000 -0.079
8 1 4s 1.87177 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00500 0.000 -0.000 0.005
8 3 4py 1.39710 0.07788 0.000 0.000 -0.078
8 4 4pz 1.69967 0.02210 -0.005 0.000 -0.022
8 5 4px 1.81008 0.02943 0.004 -0.000 0.029
8 6 4py 0.14381 0.00499 -0.000 -0.000 0.005
8 7 4pz 0.01413 0.00775 0.001 0.000 -0.008
8 8 4px -0.00325 0.01069 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00977 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01201 0.00245 -0.000 0.000 0.002
8 12 4Pdxz 0.00860 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00241 0.000 -0.000 0.002
8 Total 7.03119 0.07898 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 121
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.451737 0.000000 0.000000
-3.225869 5.587368 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451737 6.451737 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.4271
<dSpData1D:S at geom step 121
<sparsity:sparsity for geom step 121
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 122
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 121
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00081 -0.00124 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.465 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200928 -3933.201244 -3933.201244 0.000329 -4.709959 0.003302
spin moment: {S} , |S| = { -0.00081 -0.00124 6.00345 } 6.00345
scf: 2 -3933.201217 -3933.201234 -3933.201234 0.000273 -4.710045 0.011343
spin moment: {S} , |S| = { -0.00082 -0.00124 6.00345 } 6.00345
scf: 3 -3933.201241 -3933.201245 -3933.201245 0.000259 -4.709985 0.000554
spin moment: {S} , |S| = { -0.00081 -0.00124 6.00345 } 6.00345
scf: 4 -3933.201245 -3933.201245 -3933.201245 0.000010 -4.709991 0.000137
spin moment: {S} , |S| = { -0.00081 -0.00124 6.00345 } 6.00345
scf: 5 -3933.201245 -3933.201245 -3933.201245 0.000003 -4.709991 0.000078
spin moment: {S} , |S| = { -0.00081 -0.00124 6.00345 } 6.00345
scf: 6 -3933.201245 -3933.201245 -3933.201245 0.000005 -4.709992 0.000039
spin moment: {S} , |S| = { -0.00082 -0.00124 6.00345 } 6.00345
scf: 7 -3933.201245 -3933.201245 -3933.201245 0.000002 -4.709992 0.000028
spin moment: {S} , |S| = { -0.00082 -0.00124 6.00345 } 6.00345
scf: 8 -3933.201245 -3933.201245 -3933.201245 0.000002 -4.709992 0.000012
spin moment: {S} , |S| = { -0.00082 -0.00124 6.00345 } 6.00345
scf: 9 -3933.201245 -3933.201245 -3933.201245 0.000001 -4.709992 0.000004
spin moment: {S} , |S| = { -0.00082 -0.00124 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010796
max |H_out - H_in| (eV) : 0.0000044372
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2012
spin moment: {S} , |S| = { -0.00082 -0.00124 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.013696 0.007450 -0.009325
2 0.000123 0.001075 0.014561
3 -0.007595 -0.001607 -0.020772
4 0.003381 -0.007388 -0.003117
5 -0.006794 0.000642 -0.007044
6 0.004170 0.009133 -0.012656
7 0.008623 0.010332 -0.018759
8 -0.009334 -0.006933 -0.001458
----------------------------------------
Tot -0.021122 0.012705 -0.058571
----------------------------------------
Max 0.020772
Res 0.009439 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.020772 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.01 -0.05 -0.04 -0.03 0.08
(Free)E + p*V (eV/cell) -3933.1769
Target enthalpy (eV/cell) -3933.2012
siesta: Stress tensor (static) (eV/Ang**3):
-0.000039 0.000050 -0.000020
0.000050 0.000005 -0.000028
-0.000020 -0.000028 -0.000033
siesta: Pressure (static): 0.03604960 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000039 0.000050 -0.000020
0.000050 0.000005 -0.000028
-0.000020 -0.000028 -0.000033
siesta: Pressure (total): 0.03604960 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26144 0.03214 -0.000 -0.000 0.032
1 2 4s 0.84818 0.04265 -0.000 -0.000 0.043
1 3 4py 0.21170 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21815 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21187 0.03217 -0.000 -0.000 0.032
1 6 3dxy 1.11931 0.68333 0.008 -0.000 0.683
1 7 3dyz 1.01932 0.40945 -0.009 -0.000 0.409
1 8 3dz2 1.19331 0.93748 -0.000 -0.000 0.937
1 9 3dxz 1.02018 0.40997 0.009 -0.000 0.410
1 10 3dx2-y2 1.11920 0.68306 -0.008 -0.000 0.683
1 11 3dxy -0.15808 0.01818 -0.004 -0.000 -0.018
1 12 3dyz -0.18185 0.00569 0.004 -0.000 0.004
1 13 3dz2 -0.11334 0.02326 0.000 0.000 -0.023
1 14 3dxz -0.18244 0.00553 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15815 0.01819 0.004 0.000 -0.018
1 Total 5.90593 3.23690 -0.001 -0.001 3.237
2 1 4s -0.26157 0.03214 0.000 -0.000 0.032
2 2 4s 0.84833 0.04264 -0.000 -0.000 0.043
2 3 4py 0.21177 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21176 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11909 0.68304 0.008 -0.000 0.683
2 7 3dyz 1.01998 0.40971 -0.009 -0.000 0.410
2 8 3dz2 1.19333 0.93745 -0.000 -0.000 0.937
2 9 3dxz 1.01950 0.40970 0.009 -0.000 0.410
2 10 3dx2-y2 1.11939 0.68328 -0.008 -0.000 0.683
2 11 3dxy -0.15797 0.01812 -0.004 0.000 -0.018
2 12 3dyz -0.18218 0.00561 0.004 -0.000 0.004
2 13 3dz2 -0.11335 0.02326 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15824 0.01825 0.004 0.000 -0.018
2 Total 5.90592 3.23679 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81185 6.47369 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87153 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04359 0.00500 -0.000 0.000 0.005
3 3 4py 1.70375 0.00453 0.000 0.004 0.002
3 4 4pz 1.70045 0.02126 0.003 -0.004 -0.021
3 5 4px 1.49916 0.05068 -0.002 -0.000 -0.051
3 6 4py 0.03511 0.00697 0.000 -0.001 -0.007
3 7 4pz 0.01443 0.00788 -0.001 0.001 -0.008
3 8 4px 0.10791 0.00106 0.001 -0.000 0.001
3 9 4Pdxy 0.01239 0.00252 -0.000 0.000 0.003
3 10 4Pdyz 0.00896 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01207 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00950 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01167 0.00269 -0.000 0.000 0.003
3 Total 7.03050 0.07788 0.000 -0.000 -0.078
4 1 4s 1.87179 0.01135 0.000 0.000 -0.011
4 2 4s 0.04349 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70759 0.00500 0.000 -0.004 0.003
4 4 4pz 1.69971 0.02151 0.003 0.004 -0.021
4 5 4px 1.49754 0.05115 -0.002 0.000 -0.051
4 6 4py 0.03341 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01463 0.00784 -0.001 -0.001 -0.008
4 8 4px 0.10880 0.00104 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00251 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00266 -0.000 -0.000 0.003
4 Total 7.03136 0.07770 0.000 0.000 -0.078
5 1 4s 1.87170 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00500 0.000 -0.000 0.005
5 3 4py 1.39524 0.07745 0.000 0.000 -0.077
5 4 4pz 1.69963 0.02179 -0.005 0.000 -0.021
5 5 4px 1.81019 0.02996 0.004 -0.000 0.030
5 6 4py 0.14527 0.00478 -0.000 -0.000 0.005
5 7 4pz 0.01453 0.00781 0.001 0.000 -0.008
5 8 4px -0.00311 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00274 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00250 -0.000 0.000 0.002
5 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00245 0.000 -0.000 0.002
5 Total 7.03141 0.07786 -0.001 0.000 -0.078
6 1 4s 1.87194 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00500 -0.000 0.000 0.005
6 3 4py 1.70701 0.00462 0.000 0.004 0.003
6 4 4pz 1.69840 0.02280 0.002 -0.004 -0.022
6 5 4px 1.50263 0.05074 -0.002 -0.000 -0.051
6 6 4py 0.03374 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01435 0.00768 -0.001 0.001 -0.008
6 8 4px 0.10612 0.00122 0.000 -0.000 0.001
6 9 4Pdxy 0.01228 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
6 Total 7.03192 0.07899 0.000 -0.000 -0.079
7 1 4s 1.87205 0.01133 0.000 0.000 -0.011
7 2 4s 0.04345 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70896 0.00481 0.000 -0.004 0.003
7 4 4pz 1.69883 0.02242 0.003 0.004 -0.022
7 5 4px 1.50034 0.05139 -0.002 0.000 -0.051
7 6 4py 0.03270 0.00676 0.000 0.001 -0.007
7 7 4pz 0.01433 0.00771 -0.001 -0.001 -0.008
7 8 4px 0.10708 0.00119 0.000 0.000 0.001
7 9 4Pdxy 0.01228 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00884 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01200 0.00246 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00200 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01160 0.00260 -0.000 -0.000 0.003
7 Total 7.03193 0.07893 0.000 0.000 -0.079
8 1 4s 1.87175 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39685 0.07783 0.000 0.000 -0.078
8 4 4pz 1.69945 0.02209 -0.005 0.000 -0.022
8 5 4px 1.81002 0.02950 0.004 -0.000 0.029
8 6 4py 0.14396 0.00495 -0.000 -0.000 0.005
8 7 4pz 0.01425 0.00776 0.001 0.000 -0.008
8 8 4px -0.00318 0.01070 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00270 -0.000 0.000 0.003
8 10 4Pdyz 0.00977 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00246 -0.000 0.000 0.002
8 12 4Pdxz 0.00861 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00241 0.000 -0.000 0.002
8 Total 7.03103 0.07888 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 122
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.451763 0.000000 0.000000
-3.225882 5.587391 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451763 6.451763 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.4358
<dSpData1D:S at geom step 122
<sparsity:sparsity for geom step 122
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 123
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 122
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00082 -0.00124 6.00345 } 6.00345
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.454 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201331 -3933.201246 -3933.201246 0.000089 -4.710341 0.000897
spin moment: {S} , |S| = { -0.00082 -0.00124 6.00345 } 6.00345
scf: 2 -3933.201242 -3933.201245 -3933.201245 0.000074 -4.710318 0.003090
spin moment: {S} , |S| = { -0.00083 -0.00124 6.00345 } 6.00345
scf: 3 -3933.201247 -3933.201246 -3933.201246 0.000070 -4.710334 0.000150
spin moment: {S} , |S| = { -0.00083 -0.00124 6.00345 } 6.00345
scf: 4 -3933.201246 -3933.201246 -3933.201246 0.000003 -4.710332 0.000037
spin moment: {S} , |S| = { -0.00083 -0.00124 6.00345 } 6.00345
scf: 5 -3933.201246 -3933.201246 -3933.201246 0.000001 -4.710332 0.000021
spin moment: {S} , |S| = { -0.00083 -0.00124 6.00345 } 6.00345
scf: 6 -3933.201246 -3933.201246 -3933.201246 0.000001 -4.710332 0.000010
spin moment: {S} , |S| = { -0.00083 -0.00124 6.00345 } 6.00345
scf: 7 -3933.201246 -3933.201246 -3933.201246 0.000000 -4.710332 0.000007
spin moment: {S} , |S| = { -0.00083 -0.00124 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000004986
max |H_out - H_in| (eV) : 0.0000071289
SCF cycle converged after 7 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2012
spin moment: {S} , |S| = { -0.00083 -0.00124 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.011383 0.006131 -0.008771
2 0.000187 0.001038 0.012903
3 -0.008094 -0.001572 -0.020287
4 0.003523 -0.007159 -0.003300
5 -0.006996 0.000853 -0.007144
6 0.003996 0.009037 -0.012481
7 0.008349 0.010144 -0.018437
8 -0.009635 -0.006354 -0.001800
----------------------------------------
Tot -0.020053 0.012118 -0.059317
----------------------------------------
Max 0.020287
Res 0.009057 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.020287 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.01 -0.05 -0.04 -0.03 0.08
(Free)E + p*V (eV/cell) -3933.1769
Target enthalpy (eV/cell) -3933.2012
siesta: Stress tensor (static) (eV/Ang**3):
-0.000040 0.000051 -0.000020
0.000051 0.000005 -0.000028
-0.000020 -0.000028 -0.000033
siesta: Pressure (static): 0.03606454 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000040 0.000051 -0.000020
0.000051 0.000005 -0.000028
-0.000020 -0.000028 -0.000033
siesta: Pressure (total): 0.03606454 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26141 0.03214 -0.000 -0.000 0.032
1 2 4s 0.84814 0.04265 -0.000 -0.000 0.043
1 3 4py 0.21171 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21815 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21187 0.03217 -0.000 -0.000 0.032
1 6 3dxy 1.11930 0.68332 0.008 -0.000 0.683
1 7 3dyz 1.01933 0.40947 -0.009 -0.000 0.409
1 8 3dz2 1.19329 0.93747 -0.000 -0.000 0.937
1 9 3dxz 1.02017 0.40996 0.009 -0.000 0.410
1 10 3dx2-y2 1.11920 0.68306 -0.008 -0.000 0.683
1 11 3dxy -0.15808 0.01817 -0.004 -0.000 -0.018
1 12 3dyz -0.18185 0.00569 0.004 -0.000 0.004
1 13 3dz2 -0.11332 0.02325 0.000 0.000 -0.023
1 14 3dxz -0.18243 0.00553 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15814 0.01818 0.004 0.000 -0.018
1 Total 5.90591 3.23694 -0.001 -0.001 3.237
2 1 4s -0.26159 0.03214 0.000 -0.000 0.032
2 2 4s 0.84836 0.04263 -0.000 -0.000 0.043
2 3 4py 0.21177 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21175 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11911 0.68304 0.008 -0.000 0.683
2 7 3dyz 1.01999 0.40970 -0.009 -0.000 0.410
2 8 3dz2 1.19335 0.93746 -0.000 -0.000 0.937
2 9 3dxz 1.01950 0.40970 0.009 -0.000 0.410
2 10 3dx2-y2 1.11938 0.68328 -0.008 -0.000 0.683
2 11 3dxy -0.15798 0.01812 -0.004 0.000 -0.018
2 12 3dyz -0.18218 0.00561 0.004 -0.000 0.004
2 13 3dz2 -0.11336 0.02327 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15824 0.01825 0.004 0.000 -0.018
2 Total 5.90594 3.23676 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81185 6.47369 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87153 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04359 0.00500 -0.000 0.000 0.005
3 3 4py 1.70383 0.00453 0.000 0.004 0.002
3 4 4pz 1.70050 0.02127 0.003 -0.004 -0.021
3 5 4px 1.49919 0.05071 -0.002 -0.000 -0.051
3 6 4py 0.03507 0.00697 0.000 -0.001 -0.007
3 7 4pz 0.01440 0.00788 -0.001 0.001 -0.008
3 8 4px 0.10788 0.00107 0.001 -0.000 0.001
3 9 4Pdxy 0.01238 0.00252 -0.000 0.000 0.003
3 10 4Pdyz 0.00895 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00950 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01166 0.00269 -0.000 0.000 0.003
3 Total 7.03054 0.07791 0.000 -0.000 -0.078
4 1 4s 1.87179 0.01135 0.000 0.000 -0.011
4 2 4s 0.04350 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70752 0.00500 0.000 -0.004 0.003
4 4 4pz 1.69965 0.02151 0.003 0.004 -0.021
4 5 4px 1.49755 0.05113 -0.002 0.000 -0.051
4 6 4py 0.03345 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01467 0.00785 -0.001 -0.001 -0.008
4 8 4px 0.10881 0.00103 0.000 0.000 0.001
4 9 4Pdxy 0.01235 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00251 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00266 -0.000 -0.000 0.003
4 Total 7.03132 0.07768 0.000 0.000 -0.078
5 1 4s 1.87170 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00500 0.000 -0.000 0.005
5 3 4py 1.39521 0.07745 0.000 0.000 -0.077
5 4 4pz 1.69963 0.02180 -0.005 0.000 -0.021
5 5 4px 1.81022 0.02997 0.004 -0.000 0.030
5 6 4py 0.14528 0.00478 -0.000 -0.000 0.005
5 7 4pz 0.01453 0.00781 0.001 0.000 -0.008
5 8 4px -0.00311 0.01077 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00274 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00250 -0.000 0.000 0.002
5 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00245 0.000 -0.000 0.002
5 Total 7.03140 0.07786 -0.001 0.000 -0.078
6 1 4s 1.87194 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00500 -0.000 0.000 0.005
6 3 4py 1.70705 0.00463 0.000 0.004 0.003
6 4 4pz 1.69842 0.02280 0.002 -0.004 -0.022
6 5 4px 1.50255 0.05076 -0.002 -0.000 -0.051
6 6 4py 0.03373 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01435 0.00768 -0.001 0.001 -0.008
6 8 4px 0.10616 0.00122 0.000 -0.000 0.001
6 9 4Pdxy 0.01228 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
6 Total 7.03192 0.07899 0.000 -0.000 -0.079
7 1 4s 1.87205 0.01133 0.000 0.000 -0.011
7 2 4s 0.04345 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70891 0.00481 0.000 -0.004 0.003
7 4 4pz 1.69878 0.02241 0.003 0.004 -0.022
7 5 4px 1.50030 0.05137 -0.002 0.000 -0.051
7 6 4py 0.03273 0.00676 0.000 0.001 -0.007
7 7 4pz 0.01436 0.00771 -0.001 -0.001 -0.008
7 8 4px 0.10711 0.00119 0.000 0.000 0.001
7 9 4Pdxy 0.01228 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00884 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01200 0.00246 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00200 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00260 -0.000 -0.000 0.003
7 Total 7.03189 0.07890 0.000 0.000 -0.079
8 1 4s 1.87175 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39692 0.07784 0.000 0.000 -0.078
8 4 4pz 1.69951 0.02209 -0.005 0.000 -0.022
8 5 4px 1.81003 0.02949 0.004 -0.000 0.029
8 6 4py 0.14392 0.00496 -0.000 -0.000 0.005
8 7 4pz 0.01421 0.00776 0.001 0.000 -0.008
8 8 4px -0.00320 0.01070 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00270 -0.000 0.000 0.003
8 10 4Pdyz 0.00977 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00246 -0.000 0.000 0.002
8 12 4Pdxz 0.00861 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00241 0.000 -0.000 0.002
8 Total 7.03107 0.07891 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 18. Mean atomic displacement = 0.0014
====================================
Begin CG opt. move = 123
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.451844 0.000000 0.000000
-3.225922 5.587461 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451844 6.451844 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.4631
<dSpData1D:S at geom step 123
<sparsity:sparsity for geom step 123
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 124
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 123
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00083 -0.00124 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.417 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201580 -3933.201299 -3933.201299 0.000294 -4.710279 0.007157
spin moment: {S} , |S| = { -0.00083 -0.00123 6.00345 } 6.00345
scf: 2 -3933.200908 -3933.201181 -3933.201181 0.000636 -4.710264 0.029202
spin moment: {S} , |S| = { -0.00084 -0.00123 6.00345 } 6.00345
scf: 3 -3933.201329 -3933.201305 -3933.201305 0.000520 -4.710270 0.000657
spin moment: {S} , |S| = { -0.00083 -0.00123 6.00345 } 6.00345
scf: 4 -3933.201304 -3933.201305 -3933.201305 0.000011 -4.710272 0.000267
spin moment: {S} , |S| = { -0.00083 -0.00123 6.00345 } 6.00345
scf: 5 -3933.201305 -3933.201305 -3933.201305 0.000011 -4.710274 0.000066
spin moment: {S} , |S| = { -0.00084 -0.00123 6.00345 } 6.00345
scf: 6 -3933.201305 -3933.201305 -3933.201305 0.000005 -4.710275 0.000039
spin moment: {S} , |S| = { -0.00084 -0.00123 6.00345 } 6.00345
scf: 7 -3933.201304 -3933.201305 -3933.201305 0.000002 -4.710276 0.000037
spin moment: {S} , |S| = { -0.00084 -0.00123 6.00345 } 6.00345
scf: 8 -3933.201305 -3933.201305 -3933.201305 0.000001 -4.710277 0.000016
spin moment: {S} , |S| = { -0.00084 -0.00123 6.00345 } 6.00345
scf: 9 -3933.201305 -3933.201305 -3933.201305 0.000001 -4.710277 0.000017
spin moment: {S} , |S| = { -0.00084 -0.00123 6.00345 } 6.00345
scf: 10 -3933.201305 -3933.201305 -3933.201305 0.000000 -4.710277 0.000003
spin moment: {S} , |S| = { -0.00084 -0.00123 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000004403
max |H_out - H_in| (eV) : 0.0000025814
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2013
spin moment: {S} , |S| = { -0.00084 -0.00123 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.009990 0.005507 -0.012239
2 -0.000856 0.001406 0.007434
3 -0.006149 0.000394 -0.017757
4 -0.000416 -0.005123 -0.002926
5 -0.004744 -0.001491 -0.004769
6 0.003210 0.008804 -0.011373
7 0.006711 0.009209 -0.015256
8 -0.008424 -0.006203 -0.000789
----------------------------------------
Tot -0.020660 0.012503 -0.057675
----------------------------------------
Max 0.017757
Res 0.007809 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.017757 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.01 -0.05 -0.04 -0.03 0.08
(Free)E + p*V (eV/cell) -3933.1777
Target enthalpy (eV/cell) -3933.2013
siesta: Stress tensor (static) (eV/Ang**3):
-0.000039 0.000053 -0.000018
0.000053 0.000007 -0.000024
-0.000018 -0.000024 -0.000033
siesta: Pressure (static): 0.03489954 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000039 0.000053 -0.000018
0.000053 0.000007 -0.000024
-0.000018 -0.000024 -0.000033
siesta: Pressure (total): 0.03489954 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26157 0.03214 -0.000 -0.000 0.032
1 2 4s 0.84838 0.04263 -0.000 -0.000 0.043
1 3 4py 0.21170 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21814 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21183 0.03216 -0.000 -0.000 0.032
1 6 3dxy 1.11934 0.68331 0.008 -0.000 0.683
1 7 3dyz 1.01938 0.40944 -0.009 -0.000 0.409
1 8 3dz2 1.19341 0.93749 -0.000 -0.000 0.937
1 9 3dxz 1.02016 0.40989 0.009 -0.000 0.410
1 10 3dx2-y2 1.11924 0.68305 -0.008 -0.000 0.683
1 11 3dxy -0.15812 0.01820 -0.004 -0.000 -0.018
1 12 3dyz -0.18189 0.00569 0.004 -0.000 0.004
1 13 3dz2 -0.11342 0.02330 0.000 0.000 -0.023
1 14 3dxz -0.18240 0.00553 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15816 0.01820 0.004 0.000 -0.018
1 Total 5.90601 3.23670 -0.001 -0.001 3.237
2 1 4s -0.26136 0.03214 0.000 -0.000 0.032
2 2 4s 0.84805 0.04267 -0.000 -0.000 0.043
2 3 4py 0.21180 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21177 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11906 0.68304 0.008 -0.000 0.683
2 7 3dyz 1.01996 0.40977 -0.009 -0.000 0.410
2 8 3dz2 1.19320 0.93743 -0.000 -0.000 0.937
2 9 3dxz 1.01949 0.40975 0.009 -0.000 0.410
2 10 3dx2-y2 1.11934 0.68328 -0.008 -0.000 0.683
2 11 3dxy -0.15795 0.01810 -0.004 0.000 -0.018
2 12 3dyz -0.18216 0.00562 0.004 -0.000 0.004
2 13 3dz2 -0.11324 0.02319 -0.000 -0.000 -0.023
2 14 3dxz -0.18208 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15821 0.01822 0.004 0.000 -0.018
2 Total 5.90583 3.23703 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81184 6.47373 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87158 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04357 0.00501 -0.000 0.000 0.005
3 3 4py 1.70407 0.00451 0.000 0.004 0.002
3 4 4pz 1.70048 0.02135 0.003 -0.004 -0.021
3 5 4px 1.49945 0.05073 -0.002 -0.000 -0.051
3 6 4py 0.03494 0.00695 0.000 -0.001 -0.007
3 7 4pz 0.01435 0.00786 -0.001 0.001 -0.008
3 8 4px 0.10773 0.00108 0.001 -0.000 0.001
3 9 4Pdxy 0.01238 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00895 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00949 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01165 0.00269 -0.000 0.000 0.003
3 Total 7.03069 0.07801 0.000 -0.000 -0.078
4 1 4s 1.87179 0.01135 0.000 0.000 -0.011
4 2 4s 0.04350 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70743 0.00500 0.000 -0.004 0.003
4 4 4pz 1.69960 0.02153 0.003 0.004 -0.021
4 5 4px 1.49768 0.05116 -0.002 0.000 -0.051
4 6 4py 0.03349 0.00691 0.000 0.001 -0.007
4 7 4pz 0.01467 0.00784 -0.001 -0.001 -0.008
4 8 4px 0.10874 0.00105 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00250 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00266 -0.000 -0.000 0.003
4 Total 7.03129 0.07773 0.000 0.000 -0.078
5 1 4s 1.87174 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04352 0.00501 0.000 -0.000 0.005
5 3 4py 1.39553 0.07751 0.000 0.000 -0.078
5 4 4pz 1.69966 0.02186 -0.005 0.000 -0.021
5 5 4px 1.81028 0.02992 0.004 -0.000 0.030
5 6 4py 0.14509 0.00481 -0.000 -0.000 0.005
5 7 4pz 0.01447 0.00779 0.001 0.000 -0.008
5 8 4px -0.00316 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00274 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00231 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00249 -0.000 0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00244 0.000 -0.000 0.002
5 Total 7.03151 0.07798 -0.001 0.000 -0.078
6 1 4s 1.87193 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00500 -0.000 0.000 0.005
6 3 4py 1.70704 0.00464 0.000 0.004 0.003
6 4 4pz 1.69847 0.02278 0.003 -0.004 -0.022
6 5 4px 1.50239 0.05074 -0.002 -0.000 -0.051
6 6 4py 0.03374 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01436 0.00769 -0.001 0.001 -0.008
6 8 4px 0.10624 0.00121 0.000 -0.000 0.001
6 9 4Pdxy 0.01229 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
6 Total 7.03190 0.07895 0.000 -0.000 -0.079
7 1 4s 1.87199 0.01133 0.000 0.000 -0.011
7 2 4s 0.04347 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70869 0.00483 0.000 -0.004 0.003
7 4 4pz 1.69878 0.02233 0.003 0.004 -0.022
7 5 4px 1.49994 0.05131 -0.002 0.000 -0.051
7 6 4py 0.03285 0.00678 0.000 0.001 -0.007
7 7 4pz 0.01443 0.00773 -0.001 -0.001 -0.008
7 8 4px 0.10733 0.00116 0.000 0.000 0.001
7 9 4Pdxy 0.01230 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00885 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01201 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00200 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00261 -0.000 -0.000 0.003
7 Total 7.03171 0.07879 0.000 0.000 -0.079
8 1 4s 1.87174 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39676 0.07780 0.000 0.000 -0.078
8 4 4pz 1.69952 0.02206 -0.005 0.000 -0.021
8 5 4px 1.81003 0.02951 0.004 -0.000 0.029
8 6 4py 0.14402 0.00494 -0.000 -0.000 0.005
8 7 4pz 0.01424 0.00777 0.001 0.000 -0.008
8 8 4px -0.00318 0.01071 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00270 -0.000 0.000 0.003
8 10 4Pdyz 0.00977 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00246 -0.000 0.000 0.002
8 12 4Pdxz 0.00861 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00242 0.000 -0.000 0.002
8 Total 7.03106 0.07882 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 124
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.451926 0.000000 0.000000
-3.225963 5.587532 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451926 6.451926 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.4903
<dSpData1D:S at geom step 124
<sparsity:sparsity for geom step 124
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 125
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 124
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00084 -0.00123 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.381 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201620 -3933.201347 -3933.201347 0.000294 -4.710230 0.007161
spin moment: {S} , |S| = { -0.00085 -0.00123 6.00345 } 6.00345
scf: 2 -3933.200955 -3933.201228 -3933.201228 0.000637 -4.710230 0.029224
spin moment: {S} , |S| = { -0.00085 -0.00123 6.00345 } 6.00345
scf: 3 -3933.201376 -3933.201352 -3933.201352 0.000520 -4.710225 0.000657
spin moment: {S} , |S| = { -0.00085 -0.00123 6.00345 } 6.00345
scf: 4 -3933.201352 -3933.201352 -3933.201352 0.000011 -4.710226 0.000266
spin moment: {S} , |S| = { -0.00085 -0.00123 6.00345 } 6.00345
scf: 5 -3933.201352 -3933.201352 -3933.201352 0.000011 -4.710228 0.000067
spin moment: {S} , |S| = { -0.00085 -0.00123 6.00345 } 6.00345
scf: 6 -3933.201352 -3933.201352 -3933.201352 0.000005 -4.710230 0.000039
spin moment: {S} , |S| = { -0.00085 -0.00123 6.00345 } 6.00345
scf: 7 -3933.201352 -3933.201352 -3933.201352 0.000002 -4.710231 0.000037
spin moment: {S} , |S| = { -0.00085 -0.00122 6.00345 } 6.00345
scf: 8 -3933.201352 -3933.201352 -3933.201352 0.000002 -4.710231 0.000016
spin moment: {S} , |S| = { -0.00085 -0.00122 6.00345 } 6.00345
scf: 9 -3933.201352 -3933.201352 -3933.201352 0.000001 -4.710231 0.000017
spin moment: {S} , |S| = { -0.00086 -0.00122 6.00345 } 6.00345
scf: 10 -3933.201352 -3933.201352 -3933.201352 0.000000 -4.710231 0.000002
spin moment: {S} , |S| = { -0.00086 -0.00122 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000004413
max |H_out - H_in| (eV) : 0.0000024522
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2014
spin moment: {S} , |S| = { -0.00086 -0.00122 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.008472 0.004802 -0.015772
2 -0.001905 0.001767 0.002056
3 -0.004203 0.002352 -0.015230
4 -0.004352 -0.003083 -0.002558
5 -0.002497 -0.003826 -0.002399
6 0.002419 0.008567 -0.010260
7 0.005071 0.008273 -0.012071
8 -0.007219 -0.006048 0.000221
----------------------------------------
Tot -0.021158 0.012803 -0.056013
----------------------------------------
Max 0.015772
Res 0.007025 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.015772 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.01 -0.05 -0.03 -0.03 0.09
(Free)E + p*V (eV/cell) -3933.1786
Target enthalpy (eV/cell) -3933.2014
siesta: Stress tensor (static) (eV/Ang**3):
-0.000038 0.000055 -0.000016
0.000055 0.000008 -0.000021
-0.000016 -0.000021 -0.000033
siesta: Pressure (static): 0.03375703 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000038 0.000055 -0.000016
0.000055 0.000008 -0.000021
-0.000016 -0.000021 -0.000033
siesta: Pressure (total): 0.03375703 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26174 0.03213 -0.000 -0.000 0.032
1 2 4s 0.84862 0.04261 -0.000 -0.000 0.043
1 3 4py 0.21170 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21812 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21179 0.03215 -0.000 -0.000 0.032
1 6 3dxy 1.11938 0.68330 0.008 -0.000 0.683
1 7 3dyz 1.01944 0.40941 -0.009 -0.000 0.409
1 8 3dz2 1.19353 0.93751 -0.000 -0.000 0.938
1 9 3dxz 1.02014 0.40982 0.009 -0.000 0.410
1 10 3dx2-y2 1.11927 0.68303 -0.008 -0.000 0.683
1 11 3dxy -0.15816 0.01823 -0.004 -0.000 -0.018
1 12 3dyz -0.18193 0.00568 0.004 -0.000 0.004
1 13 3dz2 -0.11351 0.02336 0.000 0.000 -0.023
1 14 3dxz -0.18238 0.00554 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15817 0.01821 0.004 0.000 -0.018
1 Total 5.90611 3.23645 -0.001 -0.001 3.236
2 1 4s -0.26113 0.03213 0.000 -0.000 0.032
2 2 4s 0.84775 0.04270 -0.000 -0.000 0.043
2 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21179 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11901 0.68303 0.008 -0.000 0.683
2 7 3dyz 1.01993 0.40985 -0.009 -0.000 0.410
2 8 3dz2 1.19305 0.93740 -0.000 -0.000 0.937
2 9 3dxz 1.01947 0.40981 0.009 -0.000 0.410
2 10 3dx2-y2 1.11930 0.68329 -0.008 -0.000 0.683
2 11 3dxy -0.15792 0.01807 -0.004 0.000 -0.018
2 12 3dyz -0.18213 0.00562 0.004 -0.000 0.004
2 13 3dz2 -0.11312 0.02312 -0.000 -0.000 -0.023
2 14 3dxz -0.18207 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15818 0.01819 0.004 0.000 -0.018
2 Total 5.90572 3.23731 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81183 6.47376 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87162 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00501 -0.000 0.000 0.005
3 3 4py 1.70432 0.00450 0.000 0.004 0.002
3 4 4pz 1.70045 0.02143 0.003 -0.004 -0.021
3 5 4px 1.49970 0.05075 -0.002 -0.000 -0.051
3 6 4py 0.03482 0.00693 0.000 -0.001 -0.007
3 7 4pz 0.01430 0.00784 -0.001 0.001 -0.008
3 8 4px 0.10759 0.00110 0.001 -0.000 0.001
3 9 4Pdxy 0.01237 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00894 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00268 -0.000 0.000 0.003
3 Total 7.03084 0.07810 0.000 -0.000 -0.078
4 1 4s 1.87179 0.01135 0.000 0.000 -0.011
4 2 4s 0.04351 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70734 0.00500 0.000 -0.004 0.003
4 4 4pz 1.69955 0.02156 0.003 0.004 -0.021
4 5 4px 1.49782 0.05120 -0.002 0.000 -0.051
4 6 4py 0.03353 0.00692 0.000 0.001 -0.007
4 7 4pz 0.01467 0.00784 -0.001 -0.001 -0.008
4 8 4px 0.10867 0.00107 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00888 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00250 0.000 0.000 0.003
4 12 4Pdxz 0.00948 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00265 -0.000 -0.000 0.003
4 Total 7.03126 0.07778 0.000 0.000 -0.078
5 1 4s 1.87178 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04351 0.00501 0.000 -0.000 0.005
5 3 4py 1.39585 0.07757 0.000 0.000 -0.078
5 4 4pz 1.69969 0.02191 -0.005 0.000 -0.021
5 5 4px 1.81035 0.02987 0.004 -0.000 0.030
5 6 4py 0.14489 0.00485 -0.000 -0.000 0.005
5 7 4pz 0.01441 0.00778 0.001 0.000 -0.008
5 8 4px -0.00321 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00231 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00249 -0.000 0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00244 0.000 -0.000 0.002
5 Total 7.03162 0.07810 -0.001 0.000 -0.078
6 1 4s 1.87192 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00500 -0.000 0.000 0.005
6 3 4py 1.70703 0.00464 0.000 0.004 0.003
6 4 4pz 1.69852 0.02275 0.003 -0.004 -0.022
6 5 4px 1.50223 0.05073 -0.002 -0.000 -0.051
6 6 4py 0.03376 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01436 0.00769 -0.001 0.001 -0.008
6 8 4px 0.10632 0.00119 0.000 -0.000 0.001
6 9 4Pdxy 0.01229 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
6 Total 7.03188 0.07892 0.000 -0.000 -0.079
7 1 4s 1.87193 0.01133 0.000 0.000 -0.011
7 2 4s 0.04349 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70847 0.00484 0.000 -0.004 0.003
7 4 4pz 1.69878 0.02225 0.003 0.004 -0.022
7 5 4px 1.49957 0.05126 -0.002 0.000 -0.051
7 6 4py 0.03296 0.00679 0.000 0.001 -0.007
7 7 4pz 0.01450 0.00775 -0.001 -0.001 -0.008
7 8 4px 0.10754 0.00113 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00886 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01202 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00261 -0.000 -0.000 0.003
7 Total 7.03153 0.07868 0.000 0.000 -0.079
8 1 4s 1.87172 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39660 0.07776 0.000 0.000 -0.078
8 4 4pz 1.69954 0.02202 -0.005 -0.000 -0.021
8 5 4px 1.81002 0.02954 0.004 -0.000 0.029
8 6 4py 0.14413 0.00492 -0.000 -0.000 0.005
8 7 4pz 0.01427 0.00777 0.001 0.000 -0.008
8 8 4px -0.00316 0.01071 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00270 -0.000 0.000 0.003
8 10 4Pdyz 0.00977 0.00229 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00247 -0.000 0.000 0.002
8 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00242 0.000 -0.000 0.002
8 Total 7.03105 0.07873 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 125
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452007 0.000000 0.000000
-3.226004 5.587602 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452007 6.452007 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.5176
<dSpData1D:S at geom step 125
<sparsity:sparsity for geom step 125
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 126
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 125
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00086 -0.00122 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.344 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201649 -3933.201383 -3933.201383 0.000294 -4.710192 0.007166
spin moment: {S} , |S| = { -0.00086 -0.00122 6.00345 } 6.00345
scf: 2 -3933.200990 -3933.201264 -3933.201264 0.000638 -4.710716 0.029250
spin moment: {S} , |S| = { -0.00086 -0.00122 6.00345 } 6.00345
scf: 3 -3933.201412 -3933.201388 -3933.201388 0.000521 -4.710697 0.000658
spin moment: {S} , |S| = { -0.00086 -0.00122 6.00345 } 6.00345
scf: 4 -3933.201388 -3933.201388 -3933.201388 0.000011 -4.710698 0.000266
spin moment: {S} , |S| = { -0.00086 -0.00122 6.00345 } 6.00345
scf: 5 -3933.201388 -3933.201388 -3933.201388 0.000011 -4.710700 0.000067
spin moment: {S} , |S| = { -0.00086 -0.00122 6.00345 } 6.00345
scf: 6 -3933.201388 -3933.201388 -3933.201388 0.000005 -4.710702 0.000039
spin moment: {S} , |S| = { -0.00086 -0.00122 6.00345 } 6.00345
scf: 7 -3933.201388 -3933.201388 -3933.201388 0.000002 -4.710703 0.000037
spin moment: {S} , |S| = { -0.00087 -0.00122 6.00345 } 6.00345
scf: 8 -3933.201388 -3933.201388 -3933.201388 0.000002 -4.710704 0.000016
spin moment: {S} , |S| = { -0.00087 -0.00122 6.00345 } 6.00345
scf: 9 -3933.201388 -3933.201388 -3933.201388 0.000001 -4.710703 0.000017
spin moment: {S} , |S| = { -0.00087 -0.00122 6.00345 } 6.00345
scf: 10 -3933.201388 -3933.201388 -3933.201388 0.000000 -4.710704 0.000002
spin moment: {S} , |S| = { -0.00087 -0.00121 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000004359
max |H_out - H_in| (eV) : 0.0000022597
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2014
spin moment: {S} , |S| = { -0.00087 -0.00121 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.006834 0.004028 -0.019456
2 -0.002946 0.002107 -0.003118
3 -0.002261 0.004305 -0.012704
4 -0.008282 -0.001037 -0.002196
5 -0.000255 -0.006153 -0.000036
6 0.001629 0.008332 -0.009147
7 0.003429 0.007335 -0.008886
8 -0.006015 -0.005894 0.001230
----------------------------------------
Tot -0.021537 0.013023 -0.054313
----------------------------------------
Max 0.019456
Res 0.006875 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.019456 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.02 -0.05 -0.03 -0.02 0.09
(Free)E + p*V (eV/cell) -3933.1794
Target enthalpy (eV/cell) -3933.2014
siesta: Stress tensor (static) (eV/Ang**3):
-0.000038 0.000057 -0.000014
0.000057 0.000010 -0.000017
-0.000014 -0.000017 -0.000033
siesta: Pressure (static): 0.03262192 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000038 0.000057 -0.000014
0.000057 0.000010 -0.000017
-0.000014 -0.000017 -0.000033
siesta: Pressure (total): 0.03262192 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26191 0.03213 -0.000 -0.000 0.032
1 2 4s 0.84886 0.04259 -0.000 -0.000 0.043
1 3 4py 0.21170 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21811 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21176 0.03215 -0.000 -0.000 0.032
1 6 3dxy 1.11942 0.68329 0.008 -0.000 0.683
1 7 3dyz 1.01950 0.40938 -0.009 -0.000 0.409
1 8 3dz2 1.19364 0.93754 -0.000 -0.000 0.938
1 9 3dxz 1.02012 0.40974 0.009 -0.000 0.410
1 10 3dx2-y2 1.11931 0.68302 -0.008 -0.000 0.683
1 11 3dxy -0.15820 0.01825 -0.004 -0.000 -0.018
1 12 3dyz -0.18197 0.00568 0.004 -0.000 0.004
1 13 3dz2 -0.11361 0.02342 0.000 0.000 -0.023
1 14 3dxz -0.18235 0.00554 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15818 0.01822 0.004 0.000 -0.018
1 Total 5.90620 3.23621 -0.001 -0.001 3.236
2 1 4s -0.26091 0.03213 0.000 -0.000 0.032
2 2 4s 0.84744 0.04273 -0.000 -0.000 0.043
2 3 4py 0.21186 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21181 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11896 0.68302 0.008 -0.000 0.683
2 7 3dyz 1.01989 0.40992 -0.009 -0.000 0.410
2 8 3dz2 1.19291 0.93737 -0.000 -0.000 0.937
2 9 3dxz 1.01946 0.40986 0.009 -0.000 0.410
2 10 3dx2-y2 1.11925 0.68329 -0.008 -0.000 0.683
2 11 3dxy -0.15790 0.01804 -0.004 0.000 -0.018
2 12 3dyz -0.18211 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11301 0.02305 -0.000 -0.000 -0.023
2 14 3dxz -0.18207 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15815 0.01817 0.004 0.000 -0.018
2 Total 5.90561 3.23759 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81181 6.47380 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87166 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00501 -0.000 0.000 0.005
3 3 4py 1.70456 0.00448 0.000 0.004 0.002
3 4 4pz 1.70043 0.02150 0.003 -0.004 -0.021
3 5 4px 1.49996 0.05077 -0.002 -0.000 -0.051
3 6 4py 0.03469 0.00690 0.000 -0.001 -0.007
3 7 4pz 0.01425 0.00783 -0.001 0.001 -0.008
3 8 4px 0.10744 0.00111 0.001 -0.000 0.001
3 9 4Pdxy 0.01237 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00894 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00268 -0.000 0.000 0.003
3 Total 7.03098 0.07819 0.000 -0.000 -0.078
4 1 4s 1.87179 0.01135 0.000 0.000 -0.011
4 2 4s 0.04351 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70725 0.00499 0.000 -0.004 0.003
4 4 4pz 1.69950 0.02158 0.003 0.004 -0.021
4 5 4px 1.49795 0.05123 -0.002 0.000 -0.051
4 6 4py 0.03357 0.00692 0.000 0.001 -0.007
4 7 4pz 0.01467 0.00783 -0.001 -0.001 -0.008
4 8 4px 0.10860 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00888 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00203 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01165 0.00265 -0.000 -0.000 0.003
4 Total 7.03122 0.07783 0.000 0.000 -0.078
5 1 4s 1.87182 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04350 0.00501 0.000 -0.000 0.005
5 3 4py 1.39616 0.07763 0.000 0.000 -0.078
5 4 4pz 1.69972 0.02197 -0.005 -0.000 -0.021
5 5 4px 1.81041 0.02983 0.004 -0.000 0.030
5 6 4py 0.14470 0.00488 -0.000 -0.000 0.005
5 7 4pz 0.01435 0.00776 0.001 0.000 -0.008
5 8 4px -0.00325 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00273 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00231 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00248 -0.000 0.000 0.002
5 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
5 Total 7.03172 0.07822 -0.001 0.000 -0.078
6 1 4s 1.87191 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00500 -0.000 0.000 0.005
6 3 4py 1.70702 0.00464 0.000 0.004 0.003
6 4 4pz 1.69857 0.02272 0.003 -0.004 -0.022
6 5 4px 1.50207 0.05071 -0.002 -0.000 -0.051
6 6 4py 0.03378 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01436 0.00770 -0.001 0.001 -0.008
6 8 4px 0.10640 0.00118 0.000 -0.000 0.001
6 9 4Pdxy 0.01229 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00264 -0.000 0.000 0.003
6 Total 7.03186 0.07888 0.000 -0.000 -0.079
7 1 4s 1.87188 0.01133 0.000 0.000 -0.011
7 2 4s 0.04351 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70825 0.00485 0.000 -0.004 0.003
7 4 4pz 1.69878 0.02217 0.003 0.004 -0.022
7 5 4px 1.49921 0.05120 -0.002 0.000 -0.051
7 6 4py 0.03307 0.00680 0.000 0.001 -0.007
7 7 4pz 0.01456 0.00777 -0.001 -0.001 -0.008
7 8 4px 0.10776 0.00110 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00887 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00262 -0.000 -0.000 0.003
7 Total 7.03136 0.07858 0.000 0.000 -0.079
8 1 4s 1.87170 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39644 0.07772 0.000 0.000 -0.078
8 4 4pz 1.69955 0.02198 -0.005 -0.000 -0.021
8 5 4px 1.81001 0.02957 0.004 -0.000 0.029
8 6 4py 0.14423 0.00490 -0.000 -0.000 0.005
8 7 4pz 0.01430 0.00778 0.001 0.000 -0.008
8 8 4px -0.00315 0.01072 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00271 -0.000 0.000 0.003
8 10 4Pdyz 0.00977 0.00229 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00247 -0.000 0.000 0.002
8 12 4Pdxz 0.00862 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00242 0.000 -0.000 0.002
8 Total 7.03104 0.07865 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 126
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452089 0.000000 0.000000
-3.226044 5.587673 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452089 6.452089 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.5449
<dSpData1D:S at geom step 126
<sparsity:sparsity for geom step 126
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 127
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 126
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00087 -0.00121 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.307 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201666 -3933.201406 -3933.201406 0.000295 -4.710673 0.007171
spin moment: {S} , |S| = { -0.00087 -0.00121 6.00345 } 6.00345
scf: 2 -3933.201013 -3933.201287 -3933.201287 0.000639 -4.710705 0.029276
spin moment: {S} , |S| = { -0.00088 -0.00121 6.00345 } 6.00345
scf: 3 -3933.201436 -3933.201412 -3933.201412 0.000522 -4.710673 0.000659
spin moment: {S} , |S| = { -0.00087 -0.00121 6.00345 } 6.00345
scf: 4 -3933.201412 -3933.201412 -3933.201412 0.000011 -4.710674 0.000266
spin moment: {S} , |S| = { -0.00087 -0.00121 6.00345 } 6.00345
scf: 5 -3933.201412 -3933.201412 -3933.201412 0.000011 -4.710676 0.000067
spin moment: {S} , |S| = { -0.00087 -0.00121 6.00345 } 6.00345
scf: 6 -3933.201412 -3933.201412 -3933.201412 0.000005 -4.710678 0.000040
spin moment: {S} , |S| = { -0.00088 -0.00121 6.00345 } 6.00345
scf: 7 -3933.201412 -3933.201412 -3933.201412 0.000001 -4.710679 0.000037
spin moment: {S} , |S| = { -0.00088 -0.00121 6.00345 } 6.00345
scf: 8 -3933.201412 -3933.201412 -3933.201412 0.000002 -4.710680 0.000015
spin moment: {S} , |S| = { -0.00088 -0.00121 6.00345 } 6.00345
scf: 9 -3933.201412 -3933.201412 -3933.201412 0.000001 -4.710679 0.000016
spin moment: {S} , |S| = { -0.00088 -0.00121 6.00345 } 6.00345
scf: 10 -3933.201412 -3933.201412 -3933.201412 0.000000 -4.710680 0.000002
spin moment: {S} , |S| = { -0.00088 -0.00121 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000004310
max |H_out - H_in| (eV) : 0.0000020187
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2014
spin moment: {S} , |S| = { -0.00088 -0.00121 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.005092 0.003191 -0.023354
2 -0.004010 0.002442 -0.008064
3 -0.000323 0.006253 -0.010184
4 -0.012205 0.001008 -0.001840
5 0.001983 -0.008478 0.002325
6 0.000838 0.008093 -0.008036
7 0.001782 0.006399 -0.005692
8 -0.004808 -0.005743 0.002242
----------------------------------------
Tot -0.021835 0.013165 -0.052604
----------------------------------------
Max 0.023354
Res 0.007401 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.023354 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.02 -0.05 -0.02 -0.02 0.09
(Free)E + p*V (eV/cell) -3933.1802
Target enthalpy (eV/cell) -3933.2014
siesta: Stress tensor (static) (eV/Ang**3):
-0.000037 0.000059 -0.000012
0.000059 0.000011 -0.000014
-0.000012 -0.000014 -0.000033
siesta: Pressure (static): 0.03149053 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000037 0.000059 -0.000012
0.000059 0.000011 -0.000014
-0.000012 -0.000014 -0.000033
siesta: Pressure (total): 0.03149053 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26207 0.03213 -0.000 -0.000 0.032
1 2 4s 0.84910 0.04256 -0.000 -0.000 0.043
1 3 4py 0.21170 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21810 0.02611 -0.000 -0.000 0.026
1 5 4px 0.21172 0.03214 -0.000 -0.000 0.032
1 6 3dxy 1.11946 0.68329 0.008 -0.000 0.683
1 7 3dyz 1.01955 0.40935 -0.009 -0.000 0.409
1 8 3dz2 1.19376 0.93756 -0.000 -0.000 0.938
1 9 3dxz 1.02011 0.40967 0.009 -0.000 0.410
1 10 3dx2-y2 1.11934 0.68301 -0.008 -0.000 0.683
1 11 3dxy -0.15824 0.01828 -0.004 -0.000 -0.018
1 12 3dyz -0.18202 0.00567 0.004 -0.000 0.004
1 13 3dz2 -0.11370 0.02347 0.000 0.000 -0.023
1 14 3dxz -0.18233 0.00555 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15820 0.01823 0.004 0.000 -0.018
1 Total 5.90630 3.23597 -0.001 -0.001 3.236
2 1 4s -0.26068 0.03212 0.000 0.000 0.032
2 2 4s 0.84714 0.04277 -0.000 -0.000 0.043
2 3 4py 0.21189 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21817 0.02616 -0.000 -0.000 0.026
2 5 4px 0.21183 0.03216 0.000 -0.000 0.032
2 6 3dxy 1.11892 0.68301 0.008 -0.000 0.683
2 7 3dyz 1.01986 0.40999 -0.009 -0.000 0.410
2 8 3dz2 1.19276 0.93733 -0.000 -0.000 0.937
2 9 3dxz 1.01944 0.40992 0.009 -0.000 0.410
2 10 3dx2-y2 1.11920 0.68330 -0.008 -0.000 0.683
2 11 3dxy -0.15787 0.01801 -0.004 0.000 -0.018
2 12 3dyz -0.18208 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11289 0.02298 -0.000 -0.000 -0.023
2 14 3dxz -0.18206 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15812 0.01814 0.004 0.000 -0.018
2 Total 5.90550 3.23786 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81180 6.47383 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87171 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00501 -0.000 0.000 0.005
3 3 4py 1.70480 0.00446 0.000 0.004 0.002
3 4 4pz 1.70041 0.02158 0.003 -0.004 -0.021
3 5 4px 1.50022 0.05078 -0.002 -0.000 -0.051
3 6 4py 0.03457 0.00688 0.000 -0.001 -0.007
3 7 4pz 0.01420 0.00781 -0.001 0.001 -0.008
3 8 4px 0.10730 0.00113 0.001 -0.000 0.001
3 9 4Pdxy 0.01236 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00893 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00267 -0.000 0.000 0.003
3 Total 7.03113 0.07829 0.000 -0.000 -0.078
4 1 4s 1.87179 0.01135 0.000 0.000 -0.011
4 2 4s 0.04352 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70716 0.00499 0.000 -0.004 0.003
4 4 4pz 1.69945 0.02161 0.003 0.004 -0.021
4 5 4px 1.49808 0.05126 -0.002 0.000 -0.051
4 6 4py 0.03361 0.00693 0.000 0.001 -0.007
4 7 4pz 0.01468 0.00783 -0.001 -0.001 -0.008
4 8 4px 0.10853 0.00111 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00887 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00203 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01165 0.00265 -0.000 -0.000 0.003
4 Total 7.03119 0.07788 0.000 0.000 -0.078
5 1 4s 1.87186 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04349 0.00501 0.000 -0.000 0.005
5 3 4py 1.39648 0.07769 0.000 0.000 -0.078
5 4 4pz 1.69975 0.02202 -0.005 -0.000 -0.021
5 5 4px 1.81047 0.02978 0.004 -0.000 0.029
5 6 4py 0.14451 0.00491 -0.000 -0.000 0.005
5 7 4pz 0.01429 0.00775 0.001 0.000 -0.008
5 8 4px -0.00330 0.01071 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01203 0.00248 -0.000 0.000 0.002
5 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
5 Total 7.03183 0.07834 -0.001 0.000 -0.078
6 1 4s 1.87189 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00499 -0.000 0.000 0.005
6 3 4py 1.70700 0.00465 0.000 0.004 0.003
6 4 4pz 1.69863 0.02270 0.003 -0.004 -0.022
6 5 4px 1.50191 0.05070 -0.002 -0.000 -0.051
6 6 4py 0.03379 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01437 0.00771 -0.001 0.001 -0.008
6 8 4px 0.10648 0.00116 0.001 -0.000 0.001
6 9 4Pdxy 0.01230 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00265 -0.000 0.000 0.003
6 Total 7.03185 0.07885 0.000 -0.000 -0.079
7 1 4s 1.87182 0.01133 0.000 0.000 -0.011
7 2 4s 0.04353 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70803 0.00487 0.000 -0.004 0.003
7 4 4pz 1.69878 0.02209 0.003 0.004 -0.022
7 5 4px 1.49884 0.05115 -0.002 0.000 -0.051
7 6 4py 0.03319 0.00682 0.000 0.001 -0.007
7 7 4pz 0.01463 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10798 0.00107 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00888 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01164 0.00262 -0.000 -0.000 0.003
7 Total 7.03118 0.07847 0.000 0.000 -0.078
8 1 4s 1.87168 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39628 0.07768 0.000 0.000 -0.078
8 4 4pz 1.69957 0.02195 -0.005 -0.000 -0.021
8 5 4px 1.81000 0.02960 0.004 -0.000 0.029
8 6 4py 0.14433 0.00489 -0.000 -0.000 0.005
8 7 4pz 0.01432 0.00779 0.001 0.000 -0.008
8 8 4px -0.00313 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00271 -0.000 0.000 0.003
8 10 4Pdyz 0.00977 0.00229 -0.000 -0.000 0.002
8 11 4Pdz2 0.01204 0.00247 -0.000 0.000 0.002
8 12 4Pdxz 0.00862 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00243 0.000 -0.000 0.002
8 Total 7.03103 0.07856 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 127
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452170 0.000000 0.000000
-3.226085 5.587743 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452170 6.452170 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.5721
<dSpData1D:S at geom step 127
<sparsity:sparsity for geom step 127
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 128
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 127
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00088 -0.00121 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.271 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201671 -3933.201418 -3933.201418 0.000295 -4.710656 0.007175
spin moment: {S} , |S| = { -0.00088 -0.00120 6.00345 } 6.00345
scf: 2 -3933.201024 -3933.201299 -3933.201299 0.000640 -4.710704 0.029302
spin moment: {S} , |S| = { -0.00089 -0.00120 6.00345 } 6.00345
scf: 3 -3933.201449 -3933.201424 -3933.201424 0.000522 -4.710659 0.000660
spin moment: {S} , |S| = { -0.00088 -0.00120 6.00345 } 6.00345
scf: 4 -3933.201424 -3933.201424 -3933.201424 0.000011 -4.710661 0.000266
spin moment: {S} , |S| = { -0.00089 -0.00120 6.00345 } 6.00345
scf: 5 -3933.201424 -3933.201424 -3933.201424 0.000011 -4.710663 0.000067
spin moment: {S} , |S| = { -0.00089 -0.00120 6.00345 } 6.00345
scf: 6 -3933.201424 -3933.201424 -3933.201424 0.000005 -4.710665 0.000040
spin moment: {S} , |S| = { -0.00089 -0.00120 6.00345 } 6.00345
scf: 7 -3933.201424 -3933.201424 -3933.201424 0.000001 -4.710666 0.000037
spin moment: {S} , |S| = { -0.00089 -0.00120 6.00345 } 6.00345
scf: 8 -3933.201424 -3933.201424 -3933.201424 0.000002 -4.710667 0.000015
spin moment: {S} , |S| = { -0.00089 -0.00120 6.00345 } 6.00345
scf: 9 -3933.201424 -3933.201424 -3933.201424 0.000001 -4.710666 0.000016
spin moment: {S} , |S| = { -0.00089 -0.00120 6.00345 } 6.00345
scf: 10 -3933.201424 -3933.201424 -3933.201424 0.000000 -4.710667 0.000002
spin moment: {S} , |S| = { -0.00089 -0.00120 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000004269
max |H_out - H_in| (eV) : 0.0000017627
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2014
spin moment: {S} , |S| = { -0.00089 -0.00120 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.003244 0.002285 -0.027469
2 -0.005066 0.002722 -0.012716
3 0.001613 0.008192 -0.007668
4 -0.016123 0.003053 -0.001488
5 0.004216 -0.010797 0.004680
6 0.000043 0.007855 -0.006925
7 0.000134 0.005460 -0.002498
8 -0.003600 -0.005591 0.003256
----------------------------------------
Tot -0.022026 0.013179 -0.050828
----------------------------------------
Max 0.027469
Res 0.008470 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.027469 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.02 -0.05 -0.02 -0.02 0.10
(Free)E + p*V (eV/cell) -3933.1809
Target enthalpy (eV/cell) -3933.2014
siesta: Stress tensor (static) (eV/Ang**3):
-0.000036 0.000061 -0.000010
0.000061 0.000013 -0.000010
-0.000010 -0.000010 -0.000034
siesta: Pressure (static): 0.03039090 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000036 0.000061 -0.000010
0.000061 0.000013 -0.000010
-0.000010 -0.000010 -0.000034
siesta: Pressure (total): 0.03039090 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26224 0.03213 -0.000 -0.000 0.032
1 2 4s 0.84934 0.04254 -0.000 -0.000 0.043
1 3 4py 0.21170 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21809 0.02610 -0.000 -0.000 0.026
1 5 4px 0.21168 0.03213 -0.000 -0.000 0.032
1 6 3dxy 1.11951 0.68328 0.008 -0.000 0.683
1 7 3dyz 1.01961 0.40933 -0.009 -0.000 0.409
1 8 3dz2 1.19388 0.93758 -0.000 -0.000 0.938
1 9 3dxz 1.02009 0.40960 0.009 -0.000 0.410
1 10 3dx2-y2 1.11938 0.68299 -0.008 -0.000 0.683
1 11 3dxy -0.15827 0.01831 -0.004 -0.000 -0.018
1 12 3dyz -0.18206 0.00567 0.004 -0.000 0.004
1 13 3dz2 -0.11379 0.02353 0.000 0.000 -0.024
1 14 3dxz -0.18230 0.00555 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15821 0.01824 0.004 0.000 -0.018
1 Total 5.90639 3.23573 -0.001 -0.001 3.236
2 1 4s -0.26046 0.03212 0.000 0.000 0.032
2 2 4s 0.84684 0.04280 -0.000 -0.000 0.043
2 3 4py 0.21191 0.03217 -0.000 -0.000 0.032
2 4 4pz 0.21817 0.02617 -0.000 -0.000 0.026
2 5 4px 0.21185 0.03216 0.000 -0.000 0.032
2 6 3dxy 1.11887 0.68300 0.008 -0.000 0.683
2 7 3dyz 1.01983 0.41007 -0.009 -0.000 0.410
2 8 3dz2 1.19261 0.93730 -0.000 -0.000 0.937
2 9 3dxz 1.01942 0.40997 0.009 -0.000 0.410
2 10 3dx2-y2 1.11916 0.68331 -0.008 -0.000 0.683
2 11 3dxy -0.15784 0.01799 -0.004 0.000 -0.018
2 12 3dyz -0.18206 0.00564 0.004 -0.000 0.004
2 13 3dz2 -0.11277 0.02291 -0.000 -0.000 -0.023
2 14 3dxz -0.18205 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15808 0.01811 0.004 -0.000 -0.018
2 Total 5.90539 3.23814 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81179 6.47386 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87175 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04352 0.00501 -0.000 0.000 0.005
3 3 4py 1.70504 0.00444 0.000 0.004 0.002
3 4 4pz 1.70039 0.02166 0.003 -0.004 -0.021
3 5 4px 1.50047 0.05080 -0.002 -0.000 -0.051
3 6 4py 0.03444 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01415 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10715 0.00114 0.001 -0.000 0.001
3 9 4Pdxy 0.01236 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00893 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00200 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01160 0.00267 -0.000 0.000 0.003
3 Total 7.03127 0.07838 0.000 -0.000 -0.078
4 1 4s 1.87179 0.01135 0.000 0.000 -0.011
4 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70706 0.00499 0.000 -0.004 0.003
4 4 4pz 1.69940 0.02163 0.003 0.004 -0.021
4 5 4px 1.49822 0.05129 -0.002 0.000 -0.051
4 6 4py 0.03365 0.00694 0.000 0.001 -0.007
4 7 4pz 0.01468 0.00782 -0.001 -0.001 -0.008
4 8 4px 0.10846 0.00112 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00887 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00203 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01166 0.00265 -0.000 -0.000 0.003
4 Total 7.03116 0.07793 0.000 0.000 -0.078
5 1 4s 1.87190 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04348 0.00501 0.000 -0.000 0.005
5 3 4py 1.39680 0.07774 0.000 0.000 -0.078
5 4 4pz 1.69978 0.02208 -0.005 -0.000 -0.021
5 5 4px 1.81054 0.02974 0.004 -0.000 0.029
5 6 4py 0.14431 0.00495 -0.000 -0.000 0.005
5 7 4pz 0.01423 0.00773 0.001 0.000 -0.008
5 8 4px -0.00335 0.01070 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00974 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 0.000 0.002
5 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00242 0.000 -0.000 0.002
5 Total 7.03194 0.07846 -0.001 0.000 -0.078
6 1 4s 1.87188 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00499 -0.000 0.000 0.005
6 3 4py 1.70699 0.00465 0.000 0.004 0.003
6 4 4pz 1.69868 0.02267 0.003 -0.004 -0.022
6 5 4px 1.50175 0.05068 -0.002 -0.000 -0.051
6 6 4py 0.03381 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01437 0.00771 -0.001 0.001 -0.008
6 8 4px 0.10656 0.00115 0.001 -0.000 0.001
6 9 4Pdxy 0.01230 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00265 -0.000 0.000 0.003
6 Total 7.03183 0.07881 0.000 -0.000 -0.079
7 1 4s 1.87176 0.01133 0.000 0.000 -0.011
7 2 4s 0.04355 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70781 0.00488 0.000 -0.004 0.003
7 4 4pz 1.69878 0.02201 0.003 0.004 -0.021
7 5 4px 1.49848 0.05109 -0.002 0.000 -0.051
7 6 4py 0.03330 0.00683 0.000 0.001 -0.007
7 7 4pz 0.01470 0.00781 -0.001 -0.001 -0.008
7 8 4px 0.10820 0.00104 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00263 -0.000 -0.000 0.003
7 Total 7.03100 0.07836 0.000 0.000 -0.078
8 1 4s 1.87166 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00500 0.000 -0.000 0.005
8 3 4py 1.39612 0.07764 0.000 0.000 -0.078
8 4 4pz 1.69958 0.02191 -0.005 -0.000 -0.021
8 5 4px 1.80999 0.02963 0.004 0.000 0.029
8 6 4py 0.14444 0.00487 -0.000 -0.000 0.005
8 7 4pz 0.01435 0.00780 0.001 0.000 -0.008
8 8 4px -0.00311 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00271 -0.000 0.000 0.003
8 10 4Pdyz 0.00978 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01204 0.00248 -0.000 0.000 0.002
8 12 4Pdxz 0.00862 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00243 0.000 -0.000 0.002
8 Total 7.03102 0.07847 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 128
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452251 0.000000 0.000000
-3.226126 5.587813 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452251 6.452251 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.5994
<dSpData1D:S at geom step 128
<sparsity:sparsity for geom step 128
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 129
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 128
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00089 -0.00120 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.234 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201664 -3933.201419 -3933.201419 0.000295 -4.710651 0.007180
spin moment: {S} , |S| = { -0.00089 -0.00119 6.00345 } 6.00345
scf: 2 -3933.201023 -3933.201299 -3933.201299 0.000641 -4.710715 0.029330
spin moment: {S} , |S| = { -0.00090 -0.00119 6.00345 } 6.00345
scf: 3 -3933.201449 -3933.201424 -3933.201424 0.000523 -4.710657 0.000661
spin moment: {S} , |S| = { -0.00089 -0.00119 6.00345 } 6.00345
scf: 4 -3933.201424 -3933.201424 -3933.201424 0.000011 -4.710658 0.000266
spin moment: {S} , |S| = { -0.00089 -0.00119 6.00345 } 6.00345
scf: 5 -3933.201424 -3933.201424 -3933.201424 0.000011 -4.710661 0.000067
spin moment: {S} , |S| = { -0.00090 -0.00119 6.00345 } 6.00345
scf: 6 -3933.201424 -3933.201424 -3933.201424 0.000005 -4.710663 0.000041
spin moment: {S} , |S| = { -0.00090 -0.00119 6.00345 } 6.00345
scf: 7 -3933.201424 -3933.201424 -3933.201424 0.000001 -4.710664 0.000037
spin moment: {S} , |S| = { -0.00090 -0.00119 6.00345 } 6.00345
scf: 8 -3933.201424 -3933.201424 -3933.201424 0.000002 -4.710664 0.000015
spin moment: {S} , |S| = { -0.00090 -0.00119 6.00345 } 6.00345
scf: 9 -3933.201424 -3933.201424 -3933.201424 0.000001 -4.710664 0.000016
spin moment: {S} , |S| = { -0.00090 -0.00119 6.00345 } 6.00345
scf: 10 -3933.201424 -3933.201424 -3933.201424 0.000000 -4.710664 0.000002
spin moment: {S} , |S| = { -0.00090 -0.00119 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000004230
max |H_out - H_in| (eV) : 0.0000019219
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2014
spin moment: {S} , |S| = { -0.00090 -0.00119 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.001319 0.001328 -0.031864
2 -0.006041 0.002980 -0.017031
3 0.003547 0.010125 -0.005157
4 -0.020040 0.005102 -0.001139
5 0.006447 -0.013110 0.007034
6 -0.000751 0.007616 -0.005814
7 -0.001521 0.004522 0.000700
8 -0.002389 -0.005437 0.004270
----------------------------------------
Tot -0.022067 0.013126 -0.049001
----------------------------------------
Max 0.031864
Res 0.009910 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.031864 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.02 -0.05 -0.01 -0.01 0.10
(Free)E + p*V (eV/cell) -3933.1816
Target enthalpy (eV/cell) -3933.2014
siesta: Stress tensor (static) (eV/Ang**3):
-0.000036 0.000063 -0.000008
0.000063 0.000014 -0.000006
-0.000008 -0.000006 -0.000034
siesta: Pressure (static): 0.02932640 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000036 0.000063 -0.000008
0.000063 0.000014 -0.000006
-0.000008 -0.000006 -0.000034
siesta: Pressure (total): 0.02932640 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26241 0.03212 -0.000 -0.000 0.032
1 2 4s 0.84958 0.04252 -0.000 -0.000 0.043
1 3 4py 0.21169 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21808 0.02610 -0.000 -0.000 0.026
1 5 4px 0.21165 0.03212 -0.000 -0.000 0.032
1 6 3dxy 1.11955 0.68327 0.008 -0.000 0.683
1 7 3dyz 1.01966 0.40930 -0.009 -0.000 0.409
1 8 3dz2 1.19400 0.93760 -0.000 -0.000 0.938
1 9 3dxz 1.02008 0.40953 0.009 -0.000 0.409
1 10 3dx2-y2 1.11941 0.68298 -0.008 -0.000 0.683
1 11 3dxy -0.15831 0.01834 -0.004 -0.000 -0.018
1 12 3dyz -0.18210 0.00566 0.004 -0.000 0.004
1 13 3dz2 -0.11389 0.02358 0.000 0.000 -0.024
1 14 3dxz -0.18228 0.00556 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15822 0.01825 0.004 0.000 -0.018
1 Total 5.90649 3.23549 -0.001 -0.001 3.235
2 1 4s -0.26023 0.03211 0.000 0.000 0.032
2 2 4s 0.84654 0.04283 -0.000 -0.000 0.043
2 3 4py 0.21194 0.03217 -0.000 -0.000 0.032
2 4 4pz 0.21818 0.02617 -0.000 -0.000 0.026
2 5 4px 0.21186 0.03217 0.000 -0.000 0.032
2 6 3dxy 1.11882 0.68299 0.008 -0.000 0.683
2 7 3dyz 1.01979 0.41014 -0.009 -0.000 0.410
2 8 3dz2 1.19246 0.93727 -0.000 -0.000 0.937
2 9 3dxz 1.01940 0.41003 0.009 -0.000 0.410
2 10 3dx2-y2 1.11911 0.68331 -0.008 -0.000 0.683
2 11 3dxy -0.15781 0.01796 -0.004 0.000 -0.018
2 12 3dyz -0.18203 0.00564 0.004 -0.000 0.004
2 13 3dz2 -0.11265 0.02284 -0.000 -0.000 -0.023
2 14 3dxz -0.18204 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15805 0.01808 0.004 -0.000 -0.018
2 Total 5.90528 3.23841 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81177 6.47390 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87179 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04351 0.00501 -0.000 0.000 0.005
3 3 4py 1.70528 0.00443 0.000 0.004 0.002
3 4 4pz 1.70037 0.02174 0.003 -0.004 -0.021
3 5 4px 1.50073 0.05082 -0.002 -0.000 -0.051
3 6 4py 0.03432 0.00684 0.000 -0.001 -0.007
3 7 4pz 0.01410 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10701 0.00116 0.001 -0.000 0.001
3 9 4Pdxy 0.01235 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00892 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00200 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01159 0.00266 -0.000 0.000 0.003
3 Total 7.03142 0.07847 0.000 -0.000 -0.078
4 1 4s 1.87179 0.01135 0.000 0.000 -0.011
4 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70697 0.00499 0.000 -0.004 0.003
4 4 4pz 1.69935 0.02165 0.003 0.004 -0.021
4 5 4px 1.49835 0.05132 -0.002 0.000 -0.051
4 6 4py 0.03369 0.00694 0.000 0.001 -0.007
4 7 4pz 0.01468 0.00782 -0.001 -0.001 -0.008
4 8 4px 0.10839 0.00114 0.000 0.000 0.001
4 9 4Pdxy 0.01230 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00887 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00203 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01166 0.00265 -0.000 -0.000 0.003
4 Total 7.03112 0.07798 0.000 0.000 -0.078
5 1 4s 1.87195 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04347 0.00501 0.000 -0.000 0.005
5 3 4py 1.39711 0.07780 0.000 0.000 -0.078
5 4 4pz 1.69981 0.02213 -0.005 -0.000 -0.022
5 5 4px 1.81060 0.02969 0.004 -0.000 0.029
5 6 4py 0.14412 0.00498 -0.000 -0.000 0.005
5 7 4pz 0.01417 0.00772 0.001 0.000 -0.008
5 8 4px -0.00339 0.01069 -0.001 0.000 -0.011
5 9 4Pdxy 0.01124 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00974 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01201 0.00247 -0.000 0.000 0.002
5 12 4Pdxz 0.00858 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00241 0.000 -0.000 0.002
5 Total 7.03204 0.07858 -0.001 0.000 -0.079
6 1 4s 1.87187 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00499 -0.000 0.000 0.005
6 3 4py 1.70698 0.00465 0.000 0.004 0.003
6 4 4pz 1.69873 0.02265 0.003 -0.004 -0.022
6 5 4px 1.50159 0.05067 -0.002 -0.000 -0.051
6 6 4py 0.03383 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01437 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10664 0.00113 0.001 -0.000 0.001
6 9 4Pdxy 0.01231 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00265 -0.000 0.000 0.003
6 Total 7.03181 0.07878 0.000 -0.000 -0.079
7 1 4s 1.87171 0.01133 0.000 0.000 -0.011
7 2 4s 0.04356 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70759 0.00489 0.000 -0.004 0.003
7 4 4pz 1.69878 0.02193 0.003 0.004 -0.021
7 5 4px 1.49811 0.05104 -0.002 0.000 -0.051
7 6 4py 0.03341 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01476 0.00783 -0.001 -0.001 -0.008
7 8 4px 0.10842 0.00101 0.000 0.000 0.001
7 9 4Pdxy 0.01235 0.00253 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01207 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00203 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01166 0.00263 -0.000 -0.000 0.003
7 Total 7.03082 0.07825 0.000 0.000 -0.078
8 1 4s 1.87164 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00500 0.000 -0.000 0.005
8 3 4py 1.39596 0.07760 0.000 0.000 -0.078
8 4 4pz 1.69960 0.02187 -0.005 -0.000 -0.021
8 5 4px 1.80998 0.02966 0.004 0.000 0.029
8 6 4py 0.14454 0.00485 -0.000 -0.000 0.005
8 7 4pz 0.01438 0.00781 0.001 0.000 -0.008
8 8 4px -0.00310 0.01074 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00271 -0.000 0.000 0.003
8 10 4Pdyz 0.00978 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 0.000 0.002
8 12 4Pdxz 0.00862 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00244 0.000 -0.000 0.002
8 Total 7.03101 0.07839 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 129
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452214 0.000000 0.000000
-3.226107 5.587781 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452214 6.452214 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.5870
<dSpData1D:S at geom step 129
<sparsity:sparsity for geom step 129
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 130
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 129
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00090 -0.00119 6.00345 } 6.00345
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.251 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201304 -3933.201424 -3933.201424 0.000135 -4.710946 0.003279
spin moment: {S} , |S| = { -0.00090 -0.00118 6.00345 } 6.00345
scf: 2 -3933.201345 -3933.201400 -3933.201400 0.000292 -4.710937 0.013394
spin moment: {S} , |S| = { -0.00090 -0.00118 6.00345 } 6.00345
scf: 3 -3933.201428 -3933.201426 -3933.201426 0.000239 -4.710943 0.000295
spin moment: {S} , |S| = { -0.00090 -0.00118 6.00345 } 6.00345
scf: 4 -3933.201426 -3933.201426 -3933.201426 0.000005 -4.710942 0.000122
spin moment: {S} , |S| = { -0.00090 -0.00118 6.00345 } 6.00345
scf: 5 -3933.201426 -3933.201426 -3933.201426 0.000005 -4.710941 0.000030
spin moment: {S} , |S| = { -0.00090 -0.00118 6.00345 } 6.00345
scf: 6 -3933.201426 -3933.201426 -3933.201426 0.000002 -4.710940 0.000018
spin moment: {S} , |S| = { -0.00090 -0.00118 6.00345 } 6.00345
scf: 7 -3933.201426 -3933.201426 -3933.201426 0.000001 -4.710940 0.000014
spin moment: {S} , |S| = { -0.00091 -0.00118 6.00345 } 6.00345
scf: 8 -3933.201426 -3933.201426 -3933.201426 0.000001 -4.710940 0.000004
spin moment: {S} , |S| = { -0.00091 -0.00118 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000009173
max |H_out - H_in| (eV) : 0.0000043349
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2014
spin moment: {S} , |S| = { -0.00091 -0.00118 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.002203 0.001772 -0.029814
2 -0.005606 0.002868 -0.015100
3 0.002664 0.009240 -0.006304
4 -0.018250 0.004168 -0.001298
5 0.005428 -0.012053 0.005961
6 -0.000388 0.007722 -0.006323
7 -0.000764 0.004952 -0.000762
8 -0.002944 -0.005506 0.003807
----------------------------------------
Tot -0.022063 0.013163 -0.049833
----------------------------------------
Max 0.029814
Res 0.009215 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.029814 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.02 -0.05 -0.01 -0.01 0.10
(Free)E + p*V (eV/cell) -3933.1813
Target enthalpy (eV/cell) -3933.2014
siesta: Stress tensor (static) (eV/Ang**3):
-0.000036 0.000062 -0.000009
0.000062 0.000014 -0.000008
-0.000009 -0.000008 -0.000034
siesta: Pressure (static): 0.02980174 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000036 0.000062 -0.000009
0.000062 0.000014 -0.000008
-0.000009 -0.000008 -0.000034
siesta: Pressure (total): 0.02980174 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26233 0.03212 -0.000 -0.000 0.032
1 2 4s 0.84947 0.04253 -0.000 -0.000 0.043
1 3 4py 0.21169 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21808 0.02610 -0.000 -0.000 0.026
1 5 4px 0.21166 0.03213 -0.000 -0.000 0.032
1 6 3dxy 1.11953 0.68327 0.008 -0.000 0.683
1 7 3dyz 1.01964 0.40931 -0.009 -0.000 0.409
1 8 3dz2 1.19394 0.93759 -0.000 -0.000 0.938
1 9 3dxz 1.02008 0.40956 0.009 -0.000 0.409
1 10 3dx2-y2 1.11939 0.68298 -0.008 -0.000 0.683
1 11 3dxy -0.15830 0.01832 -0.004 -0.000 -0.018
1 12 3dyz -0.18208 0.00566 0.004 -0.000 0.004
1 13 3dz2 -0.11385 0.02356 0.000 0.000 -0.024
1 14 3dxz -0.18229 0.00556 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15822 0.01825 0.004 0.000 -0.018
1 Total 5.90645 3.23559 -0.001 -0.001 3.236
2 1 4s -0.26034 0.03212 0.000 0.000 0.032
2 2 4s 0.84668 0.04282 -0.000 -0.000 0.043
2 3 4py 0.21193 0.03217 -0.000 -0.000 0.032
2 4 4pz 0.21818 0.02617 -0.000 -0.000 0.026
2 5 4px 0.21186 0.03217 0.000 -0.000 0.032
2 6 3dxy 1.11884 0.68300 0.008 -0.000 0.683
2 7 3dyz 1.01981 0.41011 -0.009 -0.000 0.410
2 8 3dz2 1.19253 0.93729 -0.000 -0.000 0.937
2 9 3dxz 1.01941 0.41000 0.009 -0.000 0.410
2 10 3dx2-y2 1.11913 0.68331 -0.008 -0.000 0.683
2 11 3dxy -0.15783 0.01797 -0.004 0.000 -0.018
2 12 3dyz -0.18204 0.00564 0.004 -0.000 0.004
2 13 3dz2 -0.11271 0.02287 -0.000 -0.000 -0.023
2 14 3dxz -0.18205 0.00560 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15807 0.01810 0.004 -0.000 -0.018
2 Total 5.90533 3.23829 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81178 6.47388 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87177 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04351 0.00501 -0.000 0.000 0.005
3 3 4py 1.70517 0.00444 0.000 0.004 0.002
3 4 4pz 1.70038 0.02170 0.003 -0.004 -0.021
3 5 4px 1.50061 0.05081 -0.002 -0.000 -0.051
3 6 4py 0.03437 0.00685 0.000 -0.001 -0.007
3 7 4pz 0.01412 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10707 0.00115 0.001 -0.000 0.001
3 9 4Pdxy 0.01235 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00892 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00200 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01159 0.00266 -0.000 0.000 0.003
3 Total 7.03135 0.07843 0.000 -0.000 -0.078
4 1 4s 1.87179 0.01135 0.000 0.000 -0.011
4 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70702 0.00499 0.000 -0.004 0.003
4 4 4pz 1.69937 0.02164 0.003 0.004 -0.021
4 5 4px 1.49829 0.05131 -0.002 0.000 -0.051
4 6 4py 0.03367 0.00694 0.000 0.001 -0.007
4 7 4pz 0.01468 0.00782 -0.001 -0.001 -0.008
4 8 4px 0.10842 0.00113 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00887 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00203 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01166 0.00265 -0.000 -0.000 0.003
4 Total 7.03114 0.07796 0.000 0.000 -0.078
5 1 4s 1.87193 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04348 0.00501 0.000 -0.000 0.005
5 3 4py 1.39697 0.07778 0.000 0.000 -0.078
5 4 4pz 1.69980 0.02211 -0.005 -0.000 -0.022
5 5 4px 1.81057 0.02971 0.004 -0.000 0.029
5 6 4py 0.14421 0.00497 -0.000 -0.000 0.005
5 7 4pz 0.01420 0.00772 0.001 0.000 -0.008
5 8 4px -0.00337 0.01070 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00974 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01201 0.00247 -0.000 0.000 0.002
5 12 4Pdxz 0.00858 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00242 0.000 -0.000 0.002
5 Total 7.03200 0.07853 -0.001 0.000 -0.079
6 1 4s 1.87188 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00499 -0.000 0.000 0.005
6 3 4py 1.70698 0.00465 0.000 0.004 0.003
6 4 4pz 1.69871 0.02266 0.003 -0.004 -0.022
6 5 4px 1.50166 0.05067 -0.002 -0.000 -0.051
6 6 4py 0.03382 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01437 0.00772 -0.001 0.001 -0.008
6 8 4px 0.10661 0.00114 0.001 -0.000 0.001
6 9 4Pdxy 0.01230 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00265 -0.000 0.000 0.003
6 Total 7.03182 0.07880 0.000 -0.000 -0.079
7 1 4s 1.87173 0.01133 0.000 0.000 -0.011
7 2 4s 0.04356 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70769 0.00489 0.000 -0.004 0.003
7 4 4pz 1.69878 0.02197 0.003 0.004 -0.021
7 5 4px 1.49828 0.05106 -0.002 0.000 -0.051
7 6 4py 0.03336 0.00684 0.000 0.001 -0.007
7 7 4pz 0.01473 0.00782 -0.001 -0.001 -0.008
7 8 4px 0.10832 0.00102 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00253 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00263 -0.000 -0.000 0.003
7 Total 7.03090 0.07830 0.000 0.000 -0.078
8 1 4s 1.87165 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00500 0.000 -0.000 0.005
8 3 4py 1.39604 0.07762 0.000 0.000 -0.078
8 4 4pz 1.69959 0.02189 -0.005 -0.000 -0.021
8 5 4px 1.80999 0.02964 0.004 0.000 0.029
8 6 4py 0.14449 0.00486 -0.000 -0.000 0.005
8 7 4pz 0.01436 0.00780 0.001 0.000 -0.008
8 8 4px -0.00310 0.01074 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00271 -0.000 0.000 0.003
8 10 4Pdyz 0.00978 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 0.000 0.002
8 12 4Pdxz 0.00862 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00243 0.000 -0.000 0.002
8 Total 7.03101 0.07843 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 19. Mean atomic displacement = 0.0014
====================================
Begin CG opt. move = 130
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452359 0.000000 0.000000
-3.226179 5.587907 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452359 6.452359 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.6355
<dSpData1D:S at geom step 130
<sparsity:sparsity for geom step 130
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 131
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 130
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00091 -0.00118 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.186 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201739 -3933.201476 -3933.201476 0.000258 -4.710728 0.005153
spin moment: {S} , |S| = { -0.00091 -0.00118 6.00345 } 6.00345
scf: 2 -3933.201315 -3933.201430 -3933.201430 0.000446 -4.710810 0.020154
spin moment: {S} , |S| = { -0.00091 -0.00117 6.00345 } 6.00345
scf: 3 -3933.201497 -3933.201478 -3933.201478 0.000364 -4.710743 0.000378
spin moment: {S} , |S| = { -0.00091 -0.00118 6.00345 } 6.00345
scf: 4 -3933.201478 -3933.201478 -3933.201478 0.000006 -4.710746 0.000179
spin moment: {S} , |S| = { -0.00091 -0.00118 6.00345 } 6.00345
scf: 5 -3933.201478 -3933.201478 -3933.201478 0.000007 -4.710748 0.000048
spin moment: {S} , |S| = { -0.00091 -0.00117 6.00345 } 6.00345
scf: 6 -3933.201478 -3933.201478 -3933.201478 0.000003 -4.710747 0.000025
spin moment: {S} , |S| = { -0.00091 -0.00117 6.00345 } 6.00345
scf: 7 -3933.201478 -3933.201478 -3933.201478 0.000001 -4.710747 0.000016
spin moment: {S} , |S| = { -0.00091 -0.00117 6.00345 } 6.00345
scf: 8 -3933.201478 -3933.201478 -3933.201478 0.000002 -4.710747 0.000006
spin moment: {S} , |S| = { -0.00091 -0.00117 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000018194
max |H_out - H_in| (eV) : 0.0000061474
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2015
spin moment: {S} , |S| = { -0.00091 -0.00117 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.001173 0.000482 -0.027218
2 -0.005660 0.001641 -0.009109
3 0.003800 0.009888 -0.005979
4 -0.018072 0.004804 -0.003268
5 0.004176 -0.011560 0.003754
6 -0.001654 0.006122 -0.007394
7 -0.001095 0.004605 -0.000775
8 -0.003426 -0.003777 0.001719
----------------------------------------
Tot -0.020757 0.012206 -0.048269
----------------------------------------
Max 0.027218
Res 0.008368 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.027218 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.03 -0.06 -0.01 -0.01 0.10
(Free)E + p*V (eV/cell) -3933.1816
Target enthalpy (eV/cell) -3933.2015
siesta: Stress tensor (static) (eV/Ang**3):
-0.000037 0.000063 -0.000006
0.000063 0.000016 -0.000006
-0.000006 -0.000005 -0.000034
siesta: Pressure (static): 0.02940843 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000037 0.000063 -0.000006
0.000063 0.000016 -0.000006
-0.000006 -0.000005 -0.000034
siesta: Pressure (total): 0.02940843 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26222 0.03212 -0.000 -0.000 0.032
1 2 4s 0.84935 0.04254 -0.000 -0.000 0.043
1 3 4py 0.21171 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21809 0.02610 -0.000 -0.000 0.026
1 5 4px 0.21166 0.03212 -0.000 -0.000 0.032
1 6 3dxy 1.11952 0.68326 0.008 -0.000 0.683
1 7 3dyz 1.01967 0.40935 -0.009 -0.000 0.409
1 8 3dz2 1.19390 0.93758 -0.000 -0.000 0.938
1 9 3dxz 1.02004 0.40955 0.009 -0.000 0.409
1 10 3dx2-y2 1.11937 0.68298 -0.008 -0.000 0.683
1 11 3dxy -0.15830 0.01832 -0.004 -0.000 -0.018
1 12 3dyz -0.18211 0.00565 0.004 -0.000 0.004
1 13 3dz2 -0.11381 0.02354 0.000 0.000 -0.024
1 14 3dxz -0.18224 0.00557 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15819 0.01823 0.004 0.000 -0.018
1 Total 5.90643 3.23567 -0.001 -0.001 3.236
2 1 4s -0.26033 0.03211 0.000 0.000 0.032
2 2 4s 0.84670 0.04282 -0.000 -0.000 0.043
2 3 4py 0.21192 0.03217 -0.000 -0.000 0.032
2 4 4pz 0.21817 0.02617 -0.000 -0.000 0.026
2 5 4px 0.21185 0.03217 0.000 -0.000 0.032
2 6 3dxy 1.11888 0.68300 0.008 -0.000 0.683
2 7 3dyz 1.01980 0.41009 -0.009 -0.000 0.410
2 8 3dz2 1.19256 0.93729 -0.000 -0.000 0.937
2 9 3dxz 1.01943 0.41000 0.009 -0.000 0.410
2 10 3dx2-y2 1.11911 0.68328 -0.008 -0.000 0.683
2 11 3dxy -0.15784 0.01797 -0.004 0.000 -0.018
2 12 3dyz -0.18205 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11273 0.02289 -0.000 -0.000 -0.023
2 14 3dxz -0.18204 0.00561 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15806 0.01810 0.004 -0.000 -0.018
2 Total 5.90537 3.23822 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81180 6.47389 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87178 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04351 0.00501 -0.000 0.000 0.005
3 3 4py 1.70525 0.00443 0.000 0.004 0.002
3 4 4pz 1.70046 0.02168 0.003 -0.004 -0.021
3 5 4px 1.50061 0.05080 -0.002 -0.000 -0.051
3 6 4py 0.03433 0.00684 0.000 -0.001 -0.007
3 7 4pz 0.01409 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10709 0.00115 0.001 -0.000 0.001
3 9 4Pdxy 0.01235 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00892 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00200 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01159 0.00266 -0.000 0.000 0.003
3 Total 7.03144 0.07840 0.000 -0.000 -0.078
4 1 4s 1.87175 0.01135 0.000 0.000 -0.011
4 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70680 0.00498 0.000 -0.004 0.003
4 4 4pz 1.69944 0.02159 0.003 0.004 -0.021
4 5 4px 1.49816 0.05127 -0.002 0.000 -0.051
4 6 4py 0.03377 0.00695 0.000 0.001 -0.007
4 7 4pz 0.01469 0.00783 -0.001 -0.001 -0.008
4 8 4px 0.10851 0.00112 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00887 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00950 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01166 0.00265 -0.000 -0.000 0.003
4 Total 7.03105 0.07791 0.000 0.000 -0.078
5 1 4s 1.87189 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04349 0.00501 0.000 -0.000 0.005
5 3 4py 1.39666 0.07773 0.000 0.000 -0.078
5 4 4pz 1.69976 0.02206 -0.005 -0.000 -0.021
5 5 4px 1.81048 0.02975 0.004 -0.000 0.029
5 6 4py 0.14439 0.00494 -0.000 -0.000 0.005
5 7 4pz 0.01426 0.00774 0.001 0.000 -0.008
5 8 4px -0.00331 0.01071 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00974 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 0.000 0.002
5 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00242 0.000 -0.000 0.002
5 Total 7.03188 0.07843 -0.001 0.000 -0.078
6 1 4s 1.87189 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00499 -0.000 0.000 0.005
6 3 4py 1.70712 0.00465 0.000 0.004 0.003
6 4 4pz 1.69866 0.02270 0.003 -0.004 -0.022
6 5 4px 1.50169 0.05068 -0.002 -0.000 -0.051
6 6 4py 0.03375 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01437 0.00771 -0.001 0.001 -0.008
6 8 4px 0.10658 0.00114 0.001 -0.000 0.001
6 9 4Pdxy 0.01230 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00265 -0.000 0.000 0.003
6 Total 7.03184 0.07884 0.000 -0.000 -0.079
7 1 4s 1.87172 0.01133 0.000 0.000 -0.011
7 2 4s 0.04357 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70771 0.00489 0.000 -0.004 0.003
7 4 4pz 1.69874 0.02199 0.003 0.004 -0.021
7 5 4px 1.49829 0.05107 -0.002 0.000 -0.051
7 6 4py 0.03335 0.00684 0.000 0.001 -0.007
7 7 4pz 0.01473 0.00782 -0.001 -0.001 -0.008
7 8 4px 0.10832 0.00102 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00263 -0.000 -0.000 0.003
7 Total 7.03087 0.07833 0.000 0.000 -0.078
8 1 4s 1.87169 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39631 0.07766 0.000 0.000 -0.078
8 4 4pz 1.69956 0.02197 -0.005 -0.000 -0.021
8 5 4px 1.81014 0.02963 0.004 0.000 0.029
8 6 4py 0.14433 0.00488 -0.000 -0.000 0.005
8 7 4pz 0.01432 0.00779 0.001 0.000 -0.008
8 8 4px -0.00317 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00271 -0.000 0.000 0.003
8 10 4Pdyz 0.00977 0.00229 -0.000 -0.000 0.002
8 11 4Pdz2 0.01204 0.00248 -0.000 0.000 0.002
8 12 4Pdxz 0.00862 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03112 0.07854 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 131
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452504 0.000000 0.000000
-3.226252 5.588032 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452504 6.452504 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.6841
<dSpData1D:S at geom step 131
<sparsity:sparsity for geom step 131
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 132
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 131
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00092 -0.00117 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.121 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201783 -3933.201522 -3933.201522 0.000258 -4.711086 0.005153
spin moment: {S} , |S| = { -0.00092 -0.00117 6.00345 } 6.00345
scf: 2 -3933.201361 -3933.201477 -3933.201477 0.000446 -4.711175 0.020154
spin moment: {S} , |S| = { -0.00092 -0.00117 6.00345 } 6.00345
scf: 3 -3933.201544 -3933.201524 -3933.201524 0.000364 -4.711103 0.000379
spin moment: {S} , |S| = { -0.00092 -0.00117 6.00345 } 6.00345
scf: 4 -3933.201524 -3933.201524 -3933.201524 0.000006 -4.711106 0.000180
spin moment: {S} , |S| = { -0.00092 -0.00117 6.00345 } 6.00345
scf: 5 -3933.201525 -3933.201525 -3933.201525 0.000007 -4.711108 0.000048
spin moment: {S} , |S| = { -0.00092 -0.00117 6.00345 } 6.00345
scf: 6 -3933.201525 -3933.201525 -3933.201525 0.000003 -4.711107 0.000025
spin moment: {S} , |S| = { -0.00092 -0.00116 6.00345 } 6.00345
scf: 7 -3933.201524 -3933.201525 -3933.201525 0.000001 -4.711107 0.000016
spin moment: {S} , |S| = { -0.00092 -0.00116 6.00345 } 6.00345
scf: 8 -3933.201525 -3933.201525 -3933.201525 0.000002 -4.711107 0.000006
spin moment: {S} , |S| = { -0.00092 -0.00116 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000018711
max |H_out - H_in| (eV) : 0.0000062674
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2015
spin moment: {S} , |S| = { -0.00092 -0.00116 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.004377 -0.000709 -0.024846
2 -0.005321 0.000160 -0.002010
3 0.004938 0.010537 -0.005659
4 -0.017892 0.005444 -0.005237
5 0.002925 -0.011065 0.001550
6 -0.002916 0.004523 -0.008468
7 -0.001424 0.004258 -0.000789
8 -0.003907 -0.002054 -0.000360
----------------------------------------
Tot -0.019220 0.011096 -0.045819
----------------------------------------
Max 0.024846
Res 0.007875 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.024846 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.03 -0.06 -0.00 -0.00 0.10
(Free)E + p*V (eV/cell) -3933.1820
Target enthalpy (eV/cell) -3933.2015
siesta: Stress tensor (static) (eV/Ang**3):
-0.000038 0.000064 -0.000003
0.000064 0.000019 -0.000003
-0.000003 -0.000003 -0.000035
siesta: Pressure (static): 0.02896442 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000038 0.000064 -0.000003
0.000064 0.000019 -0.000003
-0.000003 -0.000003 -0.000035
siesta: Pressure (total): 0.02896442 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26211 0.03211 -0.000 -0.000 0.032
1 2 4s 0.84923 0.04256 -0.000 -0.000 0.043
1 3 4py 0.21172 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21809 0.02610 -0.000 -0.000 0.026
1 5 4px 0.21166 0.03212 -0.000 -0.000 0.032
1 6 3dxy 1.11951 0.68326 0.008 -0.000 0.683
1 7 3dyz 1.01971 0.40940 -0.009 -0.000 0.409
1 8 3dz2 1.19385 0.93757 -0.000 -0.000 0.938
1 9 3dxz 1.01999 0.40954 0.009 -0.000 0.409
1 10 3dx2-y2 1.11935 0.68297 -0.008 -0.000 0.683
1 11 3dxy -0.15830 0.01831 -0.004 -0.000 -0.018
1 12 3dyz -0.18215 0.00564 0.004 -0.000 0.004
1 13 3dz2 -0.11378 0.02352 0.000 0.000 -0.024
1 14 3dxz -0.18219 0.00558 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15817 0.01822 0.004 0.000 -0.018
1 Total 5.90641 3.23574 -0.001 -0.001 3.236
2 1 4s -0.26033 0.03210 0.000 0.000 0.032
2 2 4s 0.84673 0.04282 -0.000 -0.000 0.043
2 3 4py 0.21191 0.03217 -0.000 -0.000 0.032
2 4 4pz 0.21817 0.02617 -0.000 -0.000 0.026
2 5 4px 0.21185 0.03217 0.000 -0.000 0.032
2 6 3dxy 1.11891 0.68301 0.008 -0.000 0.683
2 7 3dyz 1.01979 0.41007 -0.009 -0.000 0.410
2 8 3dz2 1.19258 0.93730 -0.000 -0.000 0.937
2 9 3dxz 1.01945 0.41000 0.009 -0.000 0.410
2 10 3dx2-y2 1.11909 0.68326 -0.008 -0.000 0.683
2 11 3dxy -0.15786 0.01797 -0.004 0.000 -0.018
2 12 3dyz -0.18205 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11275 0.02290 -0.000 -0.000 -0.023
2 14 3dxz -0.18204 0.00561 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15805 0.01811 0.004 -0.000 -0.018
2 Total 5.90540 3.23815 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81181 6.47389 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87178 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04350 0.00501 -0.000 0.000 0.005
3 3 4py 1.70533 0.00443 0.000 0.004 0.002
3 4 4pz 1.70054 0.02167 0.003 -0.004 -0.021
3 5 4px 1.50060 0.05078 -0.002 -0.000 -0.051
3 6 4py 0.03428 0.00683 0.000 -0.001 -0.007
3 7 4pz 0.01407 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10710 0.00115 0.001 -0.000 0.001
3 9 4Pdxy 0.01235 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00892 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00200 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01158 0.00266 -0.000 0.000 0.003
3 Total 7.03152 0.07837 0.000 -0.000 -0.078
4 1 4s 1.87172 0.01135 0.000 0.000 -0.011
4 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70659 0.00497 0.000 -0.004 0.003
4 4 4pz 1.69951 0.02154 0.003 0.004 -0.021
4 5 4px 1.49802 0.05124 -0.002 0.000 -0.051
4 6 4py 0.03387 0.00695 0.000 0.001 -0.007
4 7 4pz 0.01470 0.00784 -0.001 -0.001 -0.008
4 8 4px 0.10859 0.00111 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00888 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00950 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01167 0.00266 -0.000 -0.000 0.003
4 Total 7.03097 0.07785 0.000 0.000 -0.078
5 1 4s 1.87186 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04350 0.00501 0.000 -0.000 0.005
5 3 4py 1.39635 0.07768 0.000 0.000 -0.078
5 4 4pz 1.69973 0.02201 -0.005 -0.000 -0.021
5 5 4px 1.81039 0.02978 0.004 -0.000 0.029
5 6 4py 0.14458 0.00490 -0.000 -0.000 0.005
5 7 4pz 0.01432 0.00775 0.001 0.000 -0.008
5 8 4px -0.00325 0.01072 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01203 0.00248 -0.000 0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00243 0.000 -0.000 0.002
5 Total 7.03176 0.07834 -0.001 0.000 -0.078
6 1 4s 1.87189 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00499 -0.000 0.000 0.005
6 3 4py 1.70727 0.00465 0.000 0.004 0.003
6 4 4pz 1.69860 0.02274 0.003 -0.004 -0.022
6 5 4px 1.50171 0.05069 -0.002 -0.000 -0.051
6 6 4py 0.03368 0.00685 0.000 -0.001 -0.007
6 7 4pz 0.01437 0.00770 -0.001 0.001 -0.008
6 8 4px 0.10656 0.00114 0.001 -0.000 0.001
6 9 4Pdxy 0.01230 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00265 -0.000 0.000 0.003
6 Total 7.03186 0.07888 0.000 -0.000 -0.079
7 1 4s 1.87170 0.01133 0.000 0.000 -0.011
7 2 4s 0.04358 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70773 0.00488 0.000 -0.004 0.003
7 4 4pz 1.69870 0.02202 0.003 0.004 -0.021
7 5 4px 1.49831 0.05107 -0.002 0.000 -0.051
7 6 4py 0.03333 0.00684 0.000 0.001 -0.007
7 7 4pz 0.01473 0.00781 -0.001 -0.001 -0.008
7 8 4px 0.10831 0.00103 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00263 -0.000 -0.000 0.003
7 Total 7.03084 0.07836 0.000 0.000 -0.078
8 1 4s 1.87172 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00500 0.000 -0.000 0.005
8 3 4py 1.39659 0.07771 0.000 0.000 -0.078
8 4 4pz 1.69953 0.02205 -0.005 -0.000 -0.021
8 5 4px 1.81029 0.02962 0.004 0.000 0.029
8 6 4py 0.14417 0.00491 -0.000 -0.000 0.005
8 7 4pz 0.01428 0.00778 0.001 0.000 -0.008
8 8 4px -0.00325 0.01072 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00270 -0.000 0.000 0.003
8 10 4Pdyz 0.00977 0.00229 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00247 -0.000 0.000 0.002
8 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03124 0.07864 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 132
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452649 0.000000 0.000000
-3.226324 5.588158 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452649 6.452649 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.7326
<dSpData1D:S at geom step 132
<sparsity:sparsity for geom step 132
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 133
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 132
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00092 -0.00116 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.056 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201819 -3933.201561 -3933.201561 0.000258 -4.710946 0.005152
spin moment: {S} , |S| = { -0.00093 -0.00116 6.00345 } 6.00345
scf: 2 -3933.201400 -3933.201516 -3933.201516 0.000446 -4.711040 0.020150
spin moment: {S} , |S| = { -0.00093 -0.00116 6.00345 } 6.00345
scf: 3 -3933.201583 -3933.201564 -3933.201564 0.000365 -4.710963 0.000379
spin moment: {S} , |S| = { -0.00093 -0.00116 6.00345 } 6.00345
scf: 4 -3933.201563 -3933.201564 -3933.201564 0.000006 -4.710966 0.000180
spin moment: {S} , |S| = { -0.00093 -0.00116 6.00345 } 6.00345
scf: 5 -3933.201564 -3933.201564 -3933.201564 0.000007 -4.710968 0.000048
spin moment: {S} , |S| = { -0.00093 -0.00116 6.00345 } 6.00345
scf: 6 -3933.201564 -3933.201564 -3933.201564 0.000003 -4.710967 0.000025
spin moment: {S} , |S| = { -0.00093 -0.00115 6.00345 } 6.00345
scf: 7 -3933.201564 -3933.201564 -3933.201564 0.000001 -4.710967 0.000016
spin moment: {S} , |S| = { -0.00093 -0.00115 6.00345 } 6.00345
scf: 8 -3933.201564 -3933.201564 -3933.201564 0.000002 -4.710967 0.000006
spin moment: {S} , |S| = { -0.00093 -0.00115 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000018728
max |H_out - H_in| (eV) : 0.0000062666
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2016
spin moment: {S} , |S| = { -0.00093 -0.00115 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.007261 -0.001731 -0.021323
2 -0.004681 -0.001359 0.005691
3 0.006075 0.011183 -0.005343
4 -0.017712 0.006087 -0.007210
5 0.001672 -0.010570 -0.000654
6 -0.004180 0.002928 -0.009537
7 -0.001754 0.003910 -0.000803
8 -0.004387 -0.000336 -0.002439
----------------------------------------
Tot -0.017705 0.010113 -0.041617
----------------------------------------
Max 0.021323
Res 0.007735 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.021323 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.03 -0.06 -0.00 0.00 0.10
(Free)E + p*V (eV/cell) -3933.1823
Target enthalpy (eV/cell) -3933.2016
siesta: Stress tensor (static) (eV/Ang**3):
-0.000039 0.000064 0.000001
0.000064 0.000022 -0.000000
0.000001 -0.000000 -0.000036
siesta: Pressure (static): 0.02860272 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000039 0.000064 0.000001
0.000064 0.000022 -0.000000
0.000001 -0.000000 -0.000036
siesta: Pressure (total): 0.02860272 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26200 0.03210 -0.000 -0.000 0.032
1 2 4s 0.84911 0.04257 -0.000 -0.000 0.043
1 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21809 0.02610 -0.000 -0.000 0.026
1 5 4px 0.21166 0.03212 -0.000 -0.000 0.032
1 6 3dxy 1.11950 0.68325 0.008 -0.000 0.683
1 7 3dyz 1.01974 0.40944 -0.009 -0.000 0.409
1 8 3dz2 1.19381 0.93756 -0.000 -0.000 0.938
1 9 3dxz 1.01995 0.40953 0.009 -0.000 0.409
1 10 3dx2-y2 1.11933 0.68296 -0.008 -0.000 0.683
1 11 3dxy -0.15831 0.01831 -0.004 -0.000 -0.018
1 12 3dyz -0.18219 0.00563 0.004 -0.000 0.004
1 13 3dz2 -0.11374 0.02350 0.000 0.000 -0.024
1 14 3dxz -0.18214 0.00559 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15814 0.01820 0.004 0.000 -0.018
1 Total 5.90639 3.23581 -0.001 -0.001 3.236
2 1 4s -0.26033 0.03210 0.000 0.000 0.032
2 2 4s 0.84675 0.04282 -0.000 -0.000 0.043
2 3 4py 0.21191 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21817 0.02616 -0.000 -0.000 0.026
2 5 4px 0.21184 0.03217 0.000 -0.000 0.032
2 6 3dxy 1.11895 0.68301 0.008 -0.000 0.683
2 7 3dyz 1.01978 0.41005 -0.009 -0.000 0.410
2 8 3dz2 1.19261 0.93730 -0.000 -0.000 0.937
2 9 3dxz 1.01947 0.40999 0.009 -0.000 0.410
2 10 3dx2-y2 1.11906 0.68323 -0.008 -0.000 0.683
2 11 3dxy -0.15787 0.01797 -0.004 0.000 -0.018
2 12 3dyz -0.18205 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11277 0.02292 -0.000 -0.000 -0.023
2 14 3dxz -0.18204 0.00562 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15804 0.01811 0.004 -0.000 -0.018
2 Total 5.90544 3.23809 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81183 6.47389 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87179 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04350 0.00501 -0.000 0.000 0.005
3 3 4py 1.70541 0.00442 0.000 0.004 0.002
3 4 4pz 1.70062 0.02165 0.003 -0.004 -0.021
3 5 4px 1.50060 0.05077 -0.002 -0.000 -0.051
3 6 4py 0.03423 0.00682 0.000 -0.001 -0.007
3 7 4pz 0.01404 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10712 0.00114 0.001 -0.000 0.001
3 9 4Pdxy 0.01235 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00892 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00200 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01158 0.00266 -0.000 0.000 0.003
3 Total 7.03161 0.07835 0.000 -0.000 -0.078
4 1 4s 1.87168 0.01135 0.000 0.000 -0.011
4 2 4s 0.04357 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70637 0.00496 0.000 -0.004 0.003
4 4 4pz 1.69958 0.02148 0.003 0.004 -0.021
4 5 4px 1.49789 0.05121 -0.002 0.000 -0.051
4 6 4py 0.03397 0.00696 0.000 0.001 -0.007
4 7 4pz 0.01472 0.00785 -0.001 -0.001 -0.008
4 8 4px 0.10868 0.00110 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00888 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00950 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01167 0.00266 -0.000 -0.000 0.003
4 Total 7.03089 0.07780 0.000 0.000 -0.078
5 1 4s 1.87183 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04351 0.00501 0.000 -0.000 0.005
5 3 4py 1.39603 0.07764 0.000 0.000 -0.078
5 4 4pz 1.69970 0.02196 -0.005 -0.000 -0.021
5 5 4px 1.81030 0.02982 0.004 -0.000 0.030
5 6 4py 0.14477 0.00487 -0.000 -0.000 0.005
5 7 4pz 0.01439 0.00776 0.001 0.000 -0.008
5 8 4px -0.00318 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00273 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01203 0.00248 -0.000 0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
5 Total 7.03164 0.07824 -0.001 0.000 -0.078
6 1 4s 1.87190 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00499 -0.000 0.000 0.005
6 3 4py 1.70741 0.00465 0.000 0.004 0.003
6 4 4pz 1.69855 0.02278 0.003 -0.004 -0.022
6 5 4px 1.50174 0.05070 -0.002 -0.000 -0.051
6 6 4py 0.03361 0.00684 0.000 -0.001 -0.007
6 7 4pz 0.01436 0.00770 -0.001 0.001 -0.008
6 8 4px 0.10654 0.00114 0.001 -0.000 0.001
6 9 4Pdxy 0.01230 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00264 -0.000 0.000 0.003
6 Total 7.03188 0.07892 0.000 -0.000 -0.079
7 1 4s 1.87169 0.01133 0.000 0.000 -0.011
7 2 4s 0.04359 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70775 0.00488 0.000 -0.004 0.003
7 4 4pz 1.69866 0.02204 0.003 0.004 -0.021
7 5 4px 1.49832 0.05108 -0.002 0.000 -0.051
7 6 4py 0.03331 0.00684 0.000 0.001 -0.007
7 7 4pz 0.01473 0.00781 -0.001 -0.001 -0.008
7 8 4px 0.10831 0.00103 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00263 -0.000 -0.000 0.003
7 Total 7.03080 0.07839 0.000 0.000 -0.078
8 1 4s 1.87176 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00500 0.000 -0.000 0.005
8 3 4py 1.39687 0.07775 0.000 0.000 -0.078
8 4 4pz 1.69949 0.02213 -0.005 -0.000 -0.022
8 5 4px 1.81043 0.02960 0.004 0.000 0.029
8 6 4py 0.14401 0.00493 -0.000 -0.000 0.005
8 7 4pz 0.01423 0.00776 0.001 0.000 -0.008
8 8 4px -0.00332 0.01072 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00270 -0.000 0.000 0.003
8 10 4Pdyz 0.00977 0.00229 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00247 -0.000 0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01268 0.00242 0.000 -0.000 0.002
8 Total 7.03135 0.07875 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 133
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452793 0.000000 0.000000
-3.226397 5.588283 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452793 6.452793 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.7812
<dSpData1D:S at geom step 133
<sparsity:sparsity for geom step 133
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 134
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 133
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00093 -0.00115 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.991 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201848 -3933.201593 -3933.201593 0.000258 -4.710813 0.005151
spin moment: {S} , |S| = { -0.00093 -0.00115 6.00345 } 6.00345
scf: 2 -3933.201431 -3933.201547 -3933.201547 0.000447 -4.711421 0.020146
spin moment: {S} , |S| = { -0.00094 -0.00114 6.00345 } 6.00345
scf: 3 -3933.201615 -3933.201595 -3933.201595 0.000365 -4.710831 0.000379
spin moment: {S} , |S| = { -0.00094 -0.00115 6.00345 } 6.00345
scf: 4 -3933.201595 -3933.201595 -3933.201595 0.000006 -4.710835 0.000181
spin moment: {S} , |S| = { -0.00094 -0.00115 6.00345 } 6.00345
scf: 5 -3933.201595 -3933.201595 -3933.201595 0.000007 -4.710836 0.000048
spin moment: {S} , |S| = { -0.00094 -0.00114 6.00345 } 6.00345
scf: 6 -3933.201595 -3933.201595 -3933.201595 0.000003 -4.710836 0.000025
spin moment: {S} , |S| = { -0.00094 -0.00114 6.00345 } 6.00345
scf: 7 -3933.201595 -3933.201595 -3933.201595 0.000001 -4.710836 0.000016
spin moment: {S} , |S| = { -0.00094 -0.00114 6.00345 } 6.00345
scf: 8 -3933.201595 -3933.201595 -3933.201595 0.000002 -4.710835 0.000006
spin moment: {S} , |S| = { -0.00094 -0.00114 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000018741
max |H_out - H_in| (eV) : 0.0000062633
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2016
spin moment: {S} , |S| = { -0.00094 -0.00114 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.009816 -0.002566 -0.018281
2 -0.004055 -0.002775 0.013618
3 0.007209 0.011830 -0.005020
4 -0.017531 0.006729 -0.009181
5 0.000418 -0.010072 -0.002860
6 -0.005440 0.001333 -0.010603
7 -0.002084 0.003565 -0.000818
8 -0.004866 0.001378 -0.004515
----------------------------------------
Tot -0.016533 0.009421 -0.037661
----------------------------------------
Max 0.018281
Res 0.008211 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.018281 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.04 -0.06 0.00 0.01 0.10
(Free)E + p*V (eV/cell) -3933.1824
Target enthalpy (eV/cell) -3933.2016
siesta: Stress tensor (static) (eV/Ang**3):
-0.000040 0.000065 0.000004
0.000065 0.000024 0.000002
0.000004 0.000002 -0.000037
siesta: Pressure (static): 0.02837368 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000040 0.000065 0.000004
0.000065 0.000024 0.000002
0.000004 0.000002 -0.000037
siesta: Pressure (total): 0.02837368 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26189 0.03210 -0.000 -0.000 0.032
1 2 4s 0.84899 0.04259 -0.000 -0.000 0.043
1 3 4py 0.21175 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21809 0.02610 -0.000 -0.000 0.026
1 5 4px 0.21166 0.03211 -0.000 -0.000 0.032
1 6 3dxy 1.11949 0.68325 0.008 -0.000 0.683
1 7 3dyz 1.01977 0.40948 -0.009 -0.000 0.409
1 8 3dz2 1.19376 0.93756 -0.000 -0.000 0.938
1 9 3dxz 1.01990 0.40952 0.009 -0.000 0.409
1 10 3dx2-y2 1.11931 0.68295 -0.008 -0.000 0.683
1 11 3dxy -0.15831 0.01830 -0.004 -0.000 -0.018
1 12 3dyz -0.18222 0.00562 0.004 -0.000 0.004
1 13 3dz2 -0.11371 0.02348 0.000 0.000 -0.023
1 14 3dxz -0.18209 0.00561 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15812 0.01818 0.004 0.000 -0.018
1 Total 5.90637 3.23588 -0.001 -0.001 3.236
2 1 4s -0.26032 0.03209 0.000 0.000 0.032
2 2 4s 0.84677 0.04282 -0.000 -0.000 0.043
2 3 4py 0.21190 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02616 -0.000 -0.000 0.026
2 5 4px 0.21184 0.03217 0.000 -0.000 0.032
2 6 3dxy 1.11899 0.68302 0.008 -0.000 0.683
2 7 3dyz 1.01977 0.41003 -0.009 -0.000 0.410
2 8 3dz2 1.19263 0.93731 -0.000 -0.000 0.937
2 9 3dxz 1.01949 0.40999 0.009 -0.000 0.410
2 10 3dx2-y2 1.11904 0.68321 -0.008 -0.000 0.683
2 11 3dxy -0.15789 0.01797 -0.004 0.000 -0.018
2 12 3dyz -0.18205 0.00562 0.004 -0.000 0.004
2 13 3dz2 -0.11280 0.02293 -0.000 -0.000 -0.023
2 14 3dxz -0.18203 0.00562 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15804 0.01811 0.004 -0.000 -0.018
2 Total 5.90547 3.23802 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81185 6.47390 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87179 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04349 0.00501 -0.000 0.000 0.005
3 3 4py 1.70549 0.00441 0.000 0.004 0.002
3 4 4pz 1.70070 0.02164 0.003 -0.004 -0.021
3 5 4px 1.50059 0.05076 -0.002 -0.000 -0.051
3 6 4py 0.03419 0.00681 0.000 -0.001 -0.007
3 7 4pz 0.01401 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10714 0.00114 0.001 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00891 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00200 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01157 0.00266 -0.000 0.000 0.003
3 Total 7.03169 0.07832 0.000 -0.000 -0.078
4 1 4s 1.87165 0.01135 0.000 0.000 -0.011
4 2 4s 0.04358 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70616 0.00495 0.000 -0.004 0.003
4 4 4pz 1.69965 0.02143 0.003 0.004 -0.021
4 5 4px 1.49775 0.05117 -0.002 0.000 -0.051
4 6 4py 0.03407 0.00697 0.000 0.001 -0.007
4 7 4pz 0.01473 0.00785 -0.001 -0.001 -0.008
4 8 4px 0.10877 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00250 0.000 0.000 0.003
4 12 4Pdxz 0.00951 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01167 0.00266 -0.000 -0.000 0.003
4 Total 7.03080 0.07775 0.000 0.000 -0.078
5 1 4s 1.87180 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04352 0.00501 0.000 -0.000 0.005
5 3 4py 1.39572 0.07759 0.000 0.000 -0.078
5 4 4pz 1.69967 0.02191 -0.005 -0.000 -0.021
5 5 4px 1.81021 0.02986 0.004 -0.000 0.030
5 6 4py 0.14495 0.00484 -0.000 -0.000 0.005
5 7 4pz 0.01445 0.00778 0.001 0.000 -0.008
5 8 4px -0.00312 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00231 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00249 -0.000 0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00244 0.000 -0.000 0.002
5 Total 7.03152 0.07815 -0.001 0.000 -0.078
6 1 4s 1.87191 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00499 -0.000 0.000 0.005
6 3 4py 1.70755 0.00465 0.000 0.004 0.003
6 4 4pz 1.69850 0.02282 0.003 -0.004 -0.022
6 5 4px 1.50177 0.05071 -0.002 -0.000 -0.051
6 6 4py 0.03354 0.00683 0.000 -0.001 -0.007
6 7 4pz 0.01436 0.00769 -0.001 0.001 -0.008
6 8 4px 0.10652 0.00114 0.001 -0.000 0.001
6 9 4Pdxy 0.01230 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00264 -0.000 0.000 0.003
6 Total 7.03190 0.07896 0.000 -0.000 -0.079
7 1 4s 1.87167 0.01133 0.000 0.000 -0.011
7 2 4s 0.04360 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70777 0.00488 0.000 -0.004 0.003
7 4 4pz 1.69862 0.02207 0.003 0.004 -0.021
7 5 4px 1.49834 0.05108 -0.002 0.000 -0.051
7 6 4py 0.03330 0.00683 0.000 0.001 -0.007
7 7 4pz 0.01473 0.00781 -0.001 -0.001 -0.008
7 8 4px 0.10831 0.00103 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00262 -0.000 -0.000 0.003
7 Total 7.03077 0.07842 0.000 0.000 -0.078
8 1 4s 1.87179 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04353 0.00500 0.000 -0.000 0.005
8 3 4py 1.39715 0.07779 0.000 0.000 -0.078
8 4 4pz 1.69946 0.02221 -0.005 -0.000 -0.022
8 5 4px 1.81058 0.02959 0.004 0.000 0.029
8 6 4py 0.14384 0.00496 -0.000 -0.000 0.005
8 7 4pz 0.01419 0.00775 0.001 0.000 -0.008
8 8 4px -0.00339 0.01071 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00270 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00246 -0.000 0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00242 0.000 -0.000 0.002
8 Total 7.03146 0.07886 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 134
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452938 0.000000 0.000000
-3.226469 5.588408 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452938 6.452938 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8297
<dSpData1D:S at geom step 134
<sparsity:sparsity for geom step 134
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 135
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 134
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00094 -0.00114 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.925 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201870 -3933.201617 -3933.201617 0.000259 -4.711195 0.005150
spin moment: {S} , |S| = { -0.00094 -0.00114 6.00345 } 6.00345
scf: 2 -3933.201456 -3933.201572 -3933.201572 0.000447 -4.711302 0.020142
spin moment: {S} , |S| = { -0.00095 -0.00113 6.00345 } 6.00345
scf: 3 -3933.201639 -3933.201620 -3933.201620 0.000365 -4.711215 0.000379
spin moment: {S} , |S| = { -0.00095 -0.00113 6.00345 } 6.00345
scf: 4 -3933.201619 -3933.201620 -3933.201620 0.000006 -4.711218 0.000181
spin moment: {S} , |S| = { -0.00095 -0.00113 6.00345 } 6.00345
scf: 5 -3933.201620 -3933.201620 -3933.201620 0.000007 -4.711220 0.000048
spin moment: {S} , |S| = { -0.00095 -0.00113 6.00345 } 6.00345
scf: 6 -3933.201620 -3933.201620 -3933.201620 0.000003 -4.711219 0.000026
spin moment: {S} , |S| = { -0.00095 -0.00113 6.00345 } 6.00345
scf: 7 -3933.201620 -3933.201620 -3933.201620 0.000001 -4.711219 0.000016
spin moment: {S} , |S| = { -0.00095 -0.00113 6.00345 } 6.00345
scf: 8 -3933.201620 -3933.201620 -3933.201620 0.000002 -4.711219 0.000006
spin moment: {S} , |S| = { -0.00095 -0.00113 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000018755
max |H_out - H_in| (eV) : 0.0000062626
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2016
spin moment: {S} , |S| = { -0.00095 -0.00113 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.012599 -0.003396 -0.016413
2 -0.003631 -0.003981 0.021883
3 0.008344 0.012475 -0.004703
4 -0.017350 0.007373 -0.011155
5 -0.000837 -0.009573 -0.005069
6 -0.006702 -0.000258 -0.011668
7 -0.002414 0.003215 -0.000828
8 -0.005342 0.003089 -0.006590
----------------------------------------
Tot -0.015334 0.008944 -0.034544
----------------------------------------
Max 0.021883
Res 0.009292 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.021883 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.04 -0.06 0.01 0.01 0.11
(Free)E + p*V (eV/cell) -3933.1825
Target enthalpy (eV/cell) -3933.2016
siesta: Stress tensor (static) (eV/Ang**3):
-0.000041 0.000066 0.000007
0.000066 0.000026 0.000005
0.000007 0.000005 -0.000038
siesta: Pressure (static): 0.02828158 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000041 0.000066 0.000007
0.000066 0.000026 0.000005
0.000007 0.000005 -0.000038
siesta: Pressure (total): 0.02828158 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26178 0.03209 -0.000 -0.000 0.032
1 2 4s 0.84887 0.04260 -0.000 -0.000 0.043
1 3 4py 0.21176 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21809 0.02610 -0.000 -0.000 0.026
1 5 4px 0.21166 0.03211 -0.000 -0.000 0.032
1 6 3dxy 1.11948 0.68324 0.008 -0.000 0.683
1 7 3dyz 1.01981 0.40953 -0.009 -0.000 0.409
1 8 3dz2 1.19371 0.93755 -0.000 -0.000 0.938
1 9 3dxz 1.01985 0.40951 0.009 -0.000 0.409
1 10 3dx2-y2 1.11928 0.68295 -0.008 -0.000 0.683
1 11 3dxy -0.15831 0.01830 -0.004 -0.000 -0.018
1 12 3dyz -0.18226 0.00561 0.004 -0.000 0.004
1 13 3dz2 -0.11367 0.02346 0.000 0.000 -0.023
1 14 3dxz -0.18204 0.00562 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15810 0.01817 0.004 0.000 -0.018
1 Total 5.90636 3.23595 -0.001 -0.001 3.236
2 1 4s -0.26032 0.03208 0.000 0.000 0.032
2 2 4s 0.84680 0.04281 -0.000 -0.000 0.043
2 3 4py 0.21190 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02616 -0.000 -0.000 0.026
2 5 4px 0.21183 0.03217 0.000 -0.000 0.032
2 6 3dxy 1.11902 0.68303 0.008 -0.000 0.683
2 7 3dyz 1.01977 0.41000 -0.009 -0.000 0.410
2 8 3dz2 1.19266 0.93731 -0.000 -0.000 0.937
2 9 3dxz 1.01952 0.40998 0.009 -0.000 0.410
2 10 3dx2-y2 1.11902 0.68318 -0.008 -0.000 0.683
2 11 3dxy -0.15791 0.01797 -0.004 0.000 -0.018
2 12 3dyz -0.18206 0.00562 0.004 -0.000 0.004
2 13 3dz2 -0.11282 0.02295 -0.000 -0.000 -0.023
2 14 3dxz -0.18203 0.00563 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15803 0.01812 0.004 -0.000 -0.018
2 Total 5.90551 3.23795 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81186 6.47390 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87180 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04349 0.00502 -0.000 0.000 0.005
3 3 4py 1.70557 0.00441 0.000 0.004 0.002
3 4 4pz 1.70078 0.02162 0.003 -0.004 -0.021
3 5 4px 1.50058 0.05075 -0.002 -0.000 -0.051
3 6 4py 0.03414 0.00680 0.000 -0.001 -0.007
3 7 4pz 0.01399 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10715 0.00114 0.001 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00891 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01157 0.00266 -0.000 0.000 0.003
3 Total 7.03178 0.07829 0.000 -0.000 -0.078
4 1 4s 1.87161 0.01136 0.000 0.000 -0.011
4 2 4s 0.04359 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70595 0.00495 0.000 -0.004 0.003
4 4 4pz 1.69972 0.02138 0.003 0.004 -0.021
4 5 4px 1.49762 0.05114 -0.002 0.000 -0.051
4 6 4py 0.03417 0.00697 0.000 0.001 -0.007
4 7 4pz 0.01474 0.00786 -0.001 -0.001 -0.008
4 8 4px 0.10886 0.00108 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00250 0.000 0.000 0.003
4 12 4Pdxz 0.00951 0.00204 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01168 0.00267 -0.000 -0.000 0.003
4 Total 7.03072 0.07769 0.000 0.000 -0.078
5 1 4s 1.87176 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04352 0.00501 0.000 -0.000 0.005
5 3 4py 1.39541 0.07755 0.000 0.000 -0.078
5 4 4pz 1.69964 0.02186 -0.005 -0.000 -0.021
5 5 4px 1.81011 0.02989 0.004 -0.000 0.030
5 6 4py 0.14514 0.00481 -0.000 -0.000 0.005
5 7 4pz 0.01451 0.00779 0.001 0.000 -0.008
5 8 4px -0.00306 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00274 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00231 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00249 -0.000 0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00244 0.000 -0.000 0.002
5 Total 7.03141 0.07805 -0.001 0.000 -0.078
6 1 4s 1.87192 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04348 0.00499 -0.000 0.000 0.005
6 3 4py 1.70770 0.00465 0.000 0.004 0.003
6 4 4pz 1.69844 0.02287 0.003 -0.004 -0.022
6 5 4px 1.50179 0.05072 -0.002 -0.000 -0.051
6 6 4py 0.03348 0.00682 0.000 -0.001 -0.007
6 7 4pz 0.01436 0.00768 -0.001 0.001 -0.008
6 8 4px 0.10650 0.00114 0.001 -0.000 0.001
6 9 4Pdxy 0.01230 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01158 0.00264 -0.000 0.000 0.003
6 Total 7.03192 0.07900 0.000 -0.000 -0.079
7 1 4s 1.87166 0.01134 0.000 0.000 -0.011
7 2 4s 0.04360 0.00498 -0.000 -0.000 0.005
7 3 4py 1.70779 0.00488 0.000 -0.004 0.003
7 4 4pz 1.69858 0.02209 0.003 0.004 -0.022
7 5 4px 1.49835 0.05109 -0.002 0.000 -0.051
7 6 4py 0.03328 0.00683 0.000 0.001 -0.007
7 7 4pz 0.01473 0.00780 -0.001 -0.001 -0.008
7 8 4px 0.10830 0.00103 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00262 -0.000 -0.000 0.003
7 Total 7.03074 0.07845 0.000 0.000 -0.078
8 1 4s 1.87183 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04352 0.00500 0.000 -0.000 0.005
8 3 4py 1.39742 0.07784 0.000 0.000 -0.078
8 4 4pz 1.69943 0.02229 -0.005 -0.000 -0.022
8 5 4px 1.81073 0.02957 0.004 0.000 0.029
8 6 4py 0.14368 0.00499 -0.000 -0.000 0.005
8 7 4pz 0.01414 0.00774 0.001 0.000 -0.008
8 8 4px -0.00346 0.01070 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00246 -0.000 0.000 0.002
8 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00241 0.000 -0.000 0.002
8 Total 7.03157 0.07897 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 135
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453083 0.000000 0.000000
-3.226541 5.588534 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453083 6.453083 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8783
<dSpData1D:S at geom step 135
<sparsity:sparsity for geom step 135
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 136
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 135
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00095 -0.00113 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.860 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201885 -3933.201636 -3933.201636 0.000259 -4.711078 0.005149
spin moment: {S} , |S| = { -0.00095 -0.00112 6.00345 } 6.00345
scf: 2 -3933.201474 -3933.201591 -3933.201591 0.000447 -4.711190 0.020138
spin moment: {S} , |S| = { -0.00096 -0.00112 6.00345 } 6.00345
scf: 3 -3933.201658 -3933.201638 -3933.201638 0.000365 -4.711099 0.000379
spin moment: {S} , |S| = { -0.00096 -0.00112 6.00345 } 6.00345
scf: 4 -3933.201638 -3933.201638 -3933.201638 0.000006 -4.711102 0.000182
spin moment: {S} , |S| = { -0.00096 -0.00112 6.00345 } 6.00345
scf: 5 -3933.201638 -3933.201638 -3933.201638 0.000007 -4.711104 0.000048
spin moment: {S} , |S| = { -0.00096 -0.00112 6.00345 } 6.00345
scf: 6 -3933.201638 -3933.201638 -3933.201638 0.000003 -4.711103 0.000026
spin moment: {S} , |S| = { -0.00096 -0.00112 6.00345 } 6.00345
scf: 7 -3933.201638 -3933.201638 -3933.201638 0.000001 -4.711103 0.000016
spin moment: {S} , |S| = { -0.00096 -0.00112 6.00345 } 6.00345
scf: 8 -3933.201638 -3933.201638 -3933.201638 0.000002 -4.711103 0.000006
spin moment: {S} , |S| = { -0.00096 -0.00112 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000018776
max |H_out - H_in| (eV) : 0.0000062624
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2016
spin moment: {S} , |S| = { -0.00096 -0.00112 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.016049 -0.004691 -0.015853
2 -0.003488 -0.004994 0.030337
3 0.009478 0.013119 -0.004388
4 -0.017172 0.008019 -0.013128
5 -0.002093 -0.009077 -0.007276
6 -0.007962 -0.001847 -0.012733
7 -0.002743 0.002866 -0.000840
8 -0.005813 0.004796 -0.008659
----------------------------------------
Tot -0.013742 0.008191 -0.032540
----------------------------------------
Max 0.030337
Res 0.010836 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.030337 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.05 -0.06 0.01 0.02 0.11
(Free)E + p*V (eV/cell) -3933.1825
Target enthalpy (eV/cell) -3933.2016
siesta: Stress tensor (static) (eV/Ang**3):
-0.000042 0.000067 0.000009
0.000067 0.000029 0.000007
0.000009 0.000007 -0.000040
siesta: Pressure (static): 0.02837244 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000042 0.000067 0.000009
0.000067 0.000029 0.000007
0.000009 0.000007 -0.000040
siesta: Pressure (total): 0.02837244 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26167 0.03208 -0.000 -0.000 0.032
1 2 4s 0.84875 0.04261 -0.000 -0.000 0.043
1 3 4py 0.21177 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21809 0.02610 -0.000 -0.000 0.026
1 5 4px 0.21166 0.03211 -0.000 -0.000 0.032
1 6 3dxy 1.11947 0.68323 0.008 -0.000 0.683
1 7 3dyz 1.01984 0.40957 -0.009 -0.000 0.409
1 8 3dz2 1.19367 0.93754 -0.000 -0.000 0.938
1 9 3dxz 1.01981 0.40951 0.009 -0.000 0.409
1 10 3dx2-y2 1.11926 0.68294 -0.008 -0.000 0.683
1 11 3dxy -0.15831 0.01829 -0.004 -0.000 -0.018
1 12 3dyz -0.18229 0.00561 0.004 -0.000 0.004
1 13 3dz2 -0.11364 0.02344 0.000 0.000 -0.023
1 14 3dxz -0.18199 0.00563 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15807 0.01815 0.004 0.000 -0.018
1 Total 5.90634 3.23601 -0.001 -0.001 3.236
2 1 4s -0.26031 0.03208 0.000 0.000 0.032
2 2 4s 0.84682 0.04281 -0.000 -0.000 0.043
2 3 4py 0.21189 0.03216 -0.000 0.000 0.032
2 4 4pz 0.21815 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21183 0.03217 0.000 -0.000 0.032
2 6 3dxy 1.11906 0.68303 0.008 -0.000 0.683
2 7 3dyz 1.01976 0.40998 -0.009 -0.000 0.410
2 8 3dz2 1.19268 0.93732 -0.000 -0.000 0.937
2 9 3dxz 1.01954 0.40998 0.009 -0.000 0.410
2 10 3dx2-y2 1.11899 0.68316 -0.008 -0.000 0.683
2 11 3dxy -0.15792 0.01797 -0.004 0.000 -0.018
2 12 3dyz -0.18206 0.00561 0.004 -0.000 0.004
2 13 3dz2 -0.11284 0.02296 -0.000 0.000 -0.023
2 14 3dxz -0.18203 0.00564 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15802 0.01812 0.004 -0.000 -0.018
2 Total 5.90554 3.23788 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81188 6.47390 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87180 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04348 0.00502 -0.000 0.000 0.005
3 3 4py 1.70565 0.00440 0.000 0.004 0.002
3 4 4pz 1.70086 0.02161 0.003 -0.004 -0.021
3 5 4px 1.50058 0.05074 -0.002 -0.000 -0.051
3 6 4py 0.03409 0.00679 0.000 -0.001 -0.007
3 7 4pz 0.01396 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10717 0.00113 0.001 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00891 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01156 0.00266 -0.000 0.000 0.003
3 Total 7.03186 0.07826 0.000 -0.000 -0.078
4 1 4s 1.87158 0.01136 0.000 0.000 -0.011
4 2 4s 0.04361 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70573 0.00494 0.000 -0.004 0.003
4 4 4pz 1.69978 0.02132 0.003 0.004 -0.021
4 5 4px 1.49748 0.05110 -0.002 0.000 -0.051
4 6 4py 0.03427 0.00698 0.000 0.001 -0.007
4 7 4pz 0.01475 0.00787 -0.001 -0.001 -0.008
4 8 4px 0.10894 0.00107 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.003
4 12 4Pdxz 0.00951 0.00205 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01168 0.00267 -0.000 -0.000 0.003
4 Total 7.03064 0.07764 0.000 0.000 -0.078
5 1 4s 1.87173 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00501 0.000 -0.000 0.005
5 3 4py 1.39509 0.07750 0.000 0.000 -0.078
5 4 4pz 1.69960 0.02181 -0.005 -0.000 -0.021
5 5 4px 1.81002 0.02993 0.004 -0.000 0.030
5 6 4py 0.14533 0.00478 -0.000 -0.000 0.005
5 7 4pz 0.01458 0.00780 0.001 0.000 -0.008
5 8 4px -0.00299 0.01077 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00274 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00250 -0.000 0.000 0.002
5 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00245 0.000 -0.000 0.002
5 Total 7.03129 0.07796 -0.001 0.000 -0.078
6 1 4s 1.87193 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04349 0.00499 -0.000 0.000 0.005
6 3 4py 1.70784 0.00465 0.000 0.004 0.003
6 4 4pz 1.69839 0.02291 0.003 -0.004 -0.022
6 5 4px 1.50182 0.05073 -0.002 -0.000 -0.051
6 6 4py 0.03341 0.00681 0.000 -0.001 -0.007
6 7 4pz 0.01435 0.00768 -0.001 0.001 -0.008
6 8 4px 0.10648 0.00114 0.001 -0.000 0.001
6 9 4Pdxy 0.01230 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01158 0.00263 -0.000 0.000 0.003
6 Total 7.03194 0.07904 0.000 -0.000 -0.079
7 1 4s 1.87165 0.01134 0.000 0.000 -0.011
7 2 4s 0.04361 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70781 0.00488 0.000 -0.004 0.003
7 4 4pz 1.69854 0.02212 0.003 0.004 -0.022
7 5 4px 1.49837 0.05109 -0.002 0.000 -0.051
7 6 4py 0.03326 0.00683 0.000 0.001 -0.007
7 7 4pz 0.01473 0.00780 -0.001 -0.001 -0.008
7 8 4px 0.10830 0.00104 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00262 -0.000 -0.000 0.003
7 Total 7.03071 0.07848 0.000 0.000 -0.078
8 1 4s 1.87186 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04351 0.00499 0.000 -0.000 0.005
8 3 4py 1.39770 0.07788 0.000 0.000 -0.078
8 4 4pz 1.69939 0.02237 -0.005 -0.000 -0.022
8 5 4px 1.81088 0.02956 0.004 0.000 0.029
8 6 4py 0.14352 0.00501 -0.000 -0.000 0.005
8 7 4pz 0.01410 0.00772 0.001 0.000 -0.008
8 8 4px -0.00353 0.01070 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01201 0.00246 -0.000 0.000 0.002
8 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00241 0.000 -0.000 0.002
8 Total 7.03168 0.07908 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 136
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453228 0.000000 0.000000
-3.226614 5.588659 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453228 6.453228 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.9269
<dSpData1D:S at geom step 136
<sparsity:sparsity for geom step 136
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 137
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 136
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00096 -0.00112 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.795 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201895 -3933.201648 -3933.201648 0.000259 -4.710969 0.005148
spin moment: {S} , |S| = { -0.00097 -0.00111 6.00345 } 6.00345
scf: 2 -3933.201487 -3933.201603 -3933.201603 0.000447 -4.711594 0.020134
spin moment: {S} , |S| = { -0.00097 -0.00111 6.00345 } 6.00345
scf: 3 -3933.201671 -3933.201651 -3933.201651 0.000365 -4.710990 0.000379
spin moment: {S} , |S| = { -0.00097 -0.00111 6.00345 } 6.00345
scf: 4 -3933.201650 -3933.201651 -3933.201651 0.000006 -4.710994 0.000182
spin moment: {S} , |S| = { -0.00097 -0.00111 6.00345 } 6.00345
scf: 5 -3933.201651 -3933.201651 -3933.201651 0.000007 -4.710996 0.000048
spin moment: {S} , |S| = { -0.00097 -0.00111 6.00345 } 6.00345
scf: 6 -3933.201651 -3933.201651 -3933.201651 0.000003 -4.710995 0.000026
spin moment: {S} , |S| = { -0.00097 -0.00111 6.00345 } 6.00345
scf: 7 -3933.201651 -3933.201651 -3933.201651 0.000001 -4.710995 0.000016
spin moment: {S} , |S| = { -0.00097 -0.00111 6.00345 } 6.00345
scf: 8 -3933.201651 -3933.201651 -3933.201651 0.000002 -4.710995 0.000006
spin moment: {S} , |S| = { -0.00098 -0.00110 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000018794
max |H_out - H_in| (eV) : 0.0000062632
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2017
spin moment: {S} , |S| = { -0.00098 -0.00110 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.019753 -0.006106 -0.014173
2 -0.003526 -0.006112 0.038721
3 0.010615 0.013764 -0.004071
4 -0.016994 0.008667 -0.015102
5 -0.003351 -0.008579 -0.009486
6 -0.009222 -0.003432 -0.013793
7 -0.003072 0.002515 -0.000847
8 -0.006281 0.006501 -0.010726
----------------------------------------
Tot -0.012078 0.007218 -0.029478
----------------------------------------
Max 0.038721
Res 0.012522 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.038721 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.05 -0.07 0.02 0.02 0.11
(Free)E + p*V (eV/cell) -3933.1824
Target enthalpy (eV/cell) -3933.2017
siesta: Stress tensor (static) (eV/Ang**3):
-0.000044 0.000067 0.000012
0.000067 0.000031 0.000010
0.000012 0.000010 -0.000041
siesta: Pressure (static): 0.02849796 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000044 0.000067 0.000012
0.000067 0.000031 0.000010
0.000012 0.000010 -0.000041
siesta: Pressure (total): 0.02849796 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26156 0.03208 -0.000 -0.000 0.032
1 2 4s 0.84863 0.04263 -0.000 -0.000 0.043
1 3 4py 0.21178 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21809 0.02611 -0.000 -0.000 0.026
1 5 4px 0.21166 0.03211 -0.000 -0.000 0.032
1 6 3dxy 1.11946 0.68323 0.008 -0.000 0.683
1 7 3dyz 1.01987 0.40962 -0.009 -0.000 0.410
1 8 3dz2 1.19362 0.93753 -0.000 -0.000 0.938
1 9 3dxz 1.01976 0.40950 0.009 -0.000 0.409
1 10 3dx2-y2 1.11924 0.68293 -0.008 -0.000 0.683
1 11 3dxy -0.15832 0.01829 -0.004 -0.000 -0.018
1 12 3dyz -0.18233 0.00560 0.004 -0.000 0.004
1 13 3dz2 -0.11360 0.02342 0.000 0.000 -0.023
1 14 3dxz -0.18194 0.00564 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15805 0.01814 0.004 0.000 -0.018
1 Total 5.90632 3.23608 -0.001 -0.001 3.236
2 1 4s -0.26031 0.03207 0.000 0.000 0.032
2 2 4s 0.84685 0.04281 -0.000 -0.000 0.043
2 3 4py 0.21188 0.03216 -0.000 0.000 0.032
2 4 4pz 0.21815 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21183 0.03217 0.000 -0.000 0.032
2 6 3dxy 1.11910 0.68304 0.008 -0.000 0.683
2 7 3dyz 1.01975 0.40996 -0.009 -0.000 0.410
2 8 3dz2 1.19271 0.93732 -0.000 -0.000 0.937
2 9 3dxz 1.01956 0.40997 0.009 -0.000 0.410
2 10 3dx2-y2 1.11897 0.68313 -0.008 -0.000 0.683
2 11 3dxy -0.15794 0.01797 -0.004 0.000 -0.018
2 12 3dyz -0.18206 0.00561 0.004 -0.000 0.004
2 13 3dz2 -0.11286 0.02297 -0.000 0.000 -0.023
2 14 3dxz -0.18202 0.00564 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15801 0.01813 0.004 -0.000 -0.018
2 Total 5.90558 3.23782 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81190 6.47390 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87181 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04348 0.00502 -0.000 0.000 0.005
3 3 4py 1.70573 0.00440 0.000 0.004 0.002
3 4 4pz 1.70094 0.02159 0.003 -0.004 -0.021
3 5 4px 1.50057 0.05072 -0.002 -0.000 -0.051
3 6 4py 0.03405 0.00678 0.000 -0.001 -0.007
3 7 4pz 0.01393 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10719 0.00113 0.001 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00891 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01156 0.00266 -0.000 0.000 0.003
3 Total 7.03195 0.07823 0.000 -0.000 -0.078
4 1 4s 1.87154 0.01136 0.000 0.000 -0.011
4 2 4s 0.04362 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70552 0.00493 0.000 -0.004 0.003
4 4 4pz 1.69985 0.02127 0.003 0.004 -0.021
4 5 4px 1.49734 0.05107 -0.002 0.000 -0.051
4 6 4py 0.03437 0.00699 0.000 0.001 -0.007
4 7 4pz 0.01477 0.00788 -0.001 -0.001 -0.008
4 8 4px 0.10903 0.00105 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.003
4 12 4Pdxz 0.00952 0.00205 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01168 0.00267 -0.000 -0.000 0.003
4 Total 7.03055 0.07758 0.000 0.000 -0.078
5 1 4s 1.87170 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04354 0.00500 0.000 -0.000 0.005
5 3 4py 1.39478 0.07745 0.000 0.000 -0.077
5 4 4pz 1.69957 0.02177 -0.005 -0.000 -0.021
5 5 4px 1.80993 0.02996 0.004 -0.000 0.030
5 6 4py 0.14552 0.00475 -0.000 -0.000 0.005
5 7 4pz 0.01464 0.00782 0.001 0.000 -0.008
5 8 4px -0.00293 0.01078 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00250 -0.000 0.000 0.002
5 12 4Pdxz 0.00863 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00246 0.000 -0.000 0.002
5 Total 7.03117 0.07787 -0.001 0.000 -0.078
6 1 4s 1.87193 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04349 0.00499 -0.000 0.000 0.005
6 3 4py 1.70798 0.00465 0.000 0.004 0.003
6 4 4pz 1.69834 0.02295 0.003 -0.004 -0.022
6 5 4px 1.50185 0.05074 -0.002 -0.000 -0.051
6 6 4py 0.03334 0.00680 0.000 -0.001 -0.007
6 7 4pz 0.01435 0.00767 -0.001 0.001 -0.008
6 8 4px 0.10646 0.00114 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00198 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01157 0.00263 -0.000 0.000 0.003
6 Total 7.03196 0.07908 0.000 -0.000 -0.079
7 1 4s 1.87163 0.01134 0.000 0.000 -0.011
7 2 4s 0.04362 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70783 0.00487 0.000 -0.004 0.003
7 4 4pz 1.69850 0.02215 0.003 0.004 -0.022
7 5 4px 1.49838 0.05110 -0.002 0.000 -0.051
7 6 4py 0.03325 0.00683 0.000 0.001 -0.007
7 7 4pz 0.01473 0.00780 -0.001 -0.001 -0.008
7 8 4px 0.10830 0.00104 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00252 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00262 -0.000 -0.000 0.003
7 Total 7.03068 0.07851 0.000 0.000 -0.079
8 1 4s 1.87190 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04349 0.00499 0.000 -0.000 0.005
8 3 4py 1.39797 0.07792 0.000 0.000 -0.078
8 4 4pz 1.69936 0.02245 -0.005 -0.000 -0.022
8 5 4px 1.81103 0.02955 0.004 0.000 0.029
8 6 4py 0.14336 0.00504 -0.000 -0.000 0.005
8 7 4pz 0.01405 0.00771 0.001 0.000 -0.008
8 8 4px -0.00360 0.01069 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00268 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01200 0.00245 -0.000 0.000 0.002
8 12 4Pdxz 0.00858 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01264 0.00240 0.000 -0.000 0.002
8 Total 7.03180 0.07918 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 137
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453373 0.000000 0.000000
-3.226686 5.588785 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453373 6.453373 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.9754
<dSpData1D:S at geom step 137
<sparsity:sparsity for geom step 137
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 138
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 137
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00098 -0.00110 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.730 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201897 -3933.201654 -3933.201654 0.000259 -4.711375 0.005147
spin moment: {S} , |S| = { -0.00098 -0.00110 6.00345 } 6.00345
scf: 2 -3933.201492 -3933.201608 -3933.201608 0.000447 -4.711499 0.020130
spin moment: {S} , |S| = { -0.00098 -0.00110 6.00345 } 6.00345
scf: 3 -3933.201676 -3933.201656 -3933.201656 0.000365 -4.711398 0.000379
spin moment: {S} , |S| = { -0.00098 -0.00110 6.00345 } 6.00345
scf: 4 -3933.201656 -3933.201656 -3933.201656 0.000006 -4.711401 0.000182
spin moment: {S} , |S| = { -0.00098 -0.00110 6.00345 } 6.00345
scf: 5 -3933.201656 -3933.201656 -3933.201656 0.000007 -4.711403 0.000048
spin moment: {S} , |S| = { -0.00098 -0.00110 6.00345 } 6.00345
scf: 6 -3933.201656 -3933.201656 -3933.201656 0.000003 -4.711402 0.000026
spin moment: {S} , |S| = { -0.00098 -0.00109 6.00345 } 6.00345
scf: 7 -3933.201656 -3933.201656 -3933.201656 0.000001 -4.711402 0.000016
spin moment: {S} , |S| = { -0.00098 -0.00109 6.00345 } 6.00345
scf: 8 -3933.201656 -3933.201656 -3933.201656 0.000002 -4.711402 0.000006
spin moment: {S} , |S| = { -0.00099 -0.00109 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000018798
max |H_out - H_in| (eV) : 0.0000062640
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2017
spin moment: {S} , |S| = { -0.00099 -0.00109 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.023301 -0.007477 -0.010389
2 -0.003486 -0.007513 0.047475
3 0.011749 0.014406 -0.003761
4 -0.016817 0.009314 -0.017077
5 -0.004609 -0.008081 -0.011696
6 -0.010483 -0.005017 -0.014853
7 -0.003401 0.002166 -0.000858
8 -0.006748 0.008199 -0.012790
----------------------------------------
Tot -0.010495 0.005997 -0.023949
----------------------------------------
Max 0.047475
Res 0.014322 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.047475 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.05 -0.07 0.02 0.02 0.11
(Free)E + p*V (eV/cell) -3933.1823
Target enthalpy (eV/cell) -3933.2017
siesta: Stress tensor (static) (eV/Ang**3):
-0.000045 0.000068 0.000016
0.000068 0.000034 0.000013
0.000016 0.000013 -0.000043
siesta: Pressure (static): 0.02868851 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000045 0.000068 0.000016
0.000068 0.000034 0.000013
0.000016 0.000013 -0.000043
siesta: Pressure (total): 0.02868851 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26146 0.03207 -0.000 -0.000 0.032
1 2 4s 0.84851 0.04264 -0.000 -0.000 0.043
1 3 4py 0.21180 0.03216 -0.000 -0.000 0.032
1 4 4pz 0.21809 0.02611 -0.000 -0.000 0.026
1 5 4px 0.21166 0.03210 -0.000 -0.000 0.032
1 6 3dxy 1.11945 0.68322 0.008 -0.000 0.683
1 7 3dyz 1.01990 0.40966 -0.009 -0.000 0.410
1 8 3dz2 1.19358 0.93752 -0.000 -0.000 0.938
1 9 3dxz 1.01971 0.40949 0.009 -0.000 0.409
1 10 3dx2-y2 1.11922 0.68292 -0.008 -0.000 0.683
1 11 3dxy -0.15832 0.01828 -0.004 -0.000 -0.018
1 12 3dyz -0.18236 0.00559 0.004 -0.000 0.004
1 13 3dz2 -0.11357 0.02340 0.000 0.000 -0.023
1 14 3dxz -0.18189 0.00566 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15802 0.01812 0.004 0.000 -0.018
1 Total 5.90630 3.23615 -0.001 -0.001 3.236
2 1 4s -0.26030 0.03206 0.000 0.000 0.032
2 2 4s 0.84687 0.04281 -0.000 -0.000 0.043
2 3 4py 0.21188 0.03215 -0.000 0.000 0.032
2 4 4pz 0.21815 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21182 0.03217 0.000 -0.000 0.032
2 6 3dxy 1.11913 0.68305 0.008 -0.000 0.683
2 7 3dyz 1.01974 0.40994 -0.009 0.000 0.410
2 8 3dz2 1.19273 0.93733 -0.000 -0.000 0.937
2 9 3dxz 1.01958 0.40997 0.009 -0.000 0.410
2 10 3dx2-y2 1.11894 0.68311 -0.008 -0.000 0.683
2 11 3dxy -0.15796 0.01798 -0.004 0.000 -0.018
2 12 3dyz -0.18206 0.00561 0.004 -0.000 0.004
2 13 3dz2 -0.11289 0.02299 -0.000 0.000 -0.023
2 14 3dxz -0.18202 0.00565 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15801 0.01813 0.004 -0.000 -0.018
2 Total 5.90561 3.23775 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81191 6.47390 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87182 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04347 0.00502 -0.000 0.000 0.005
3 3 4py 1.70581 0.00439 0.000 0.004 0.002
3 4 4pz 1.70102 0.02158 0.003 -0.004 -0.021
3 5 4px 1.50057 0.05071 -0.002 -0.000 -0.051
3 6 4py 0.03400 0.00677 0.000 -0.001 -0.007
3 7 4pz 0.01391 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10720 0.00113 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00891 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01200 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01155 0.00266 -0.000 0.000 0.003
3 Total 7.03203 0.07820 0.000 -0.000 -0.078
4 1 4s 1.87151 0.01136 0.000 0.000 -0.011
4 2 4s 0.04363 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70531 0.00492 0.000 -0.004 0.003
4 4 4pz 1.69992 0.02122 0.003 0.004 -0.021
4 5 4px 1.49721 0.05103 -0.002 0.000 -0.051
4 6 4py 0.03447 0.00699 0.000 0.001 -0.007
4 7 4pz 0.01478 0.00789 -0.001 -0.001 -0.008
4 8 4px 0.10912 0.00104 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00255 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00251 0.000 0.000 0.003
4 12 4Pdxz 0.00952 0.00205 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01169 0.00268 -0.000 -0.000 0.003
4 Total 7.03047 0.07753 0.000 0.000 -0.078
5 1 4s 1.87166 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00500 0.000 -0.000 0.005
5 3 4py 1.39447 0.07741 0.000 0.000 -0.077
5 4 4pz 1.69954 0.02172 -0.005 -0.000 -0.021
5 5 4px 1.80984 0.03000 0.004 -0.000 0.030
5 6 4py 0.14570 0.00472 -0.000 -0.000 0.005
5 7 4pz 0.01470 0.00783 0.001 0.000 -0.008
5 8 4px -0.00287 0.01079 -0.001 0.000 -0.011
5 9 4Pdxy 0.01130 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00250 -0.000 0.000 0.003
5 12 4Pdxz 0.00863 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00246 0.000 -0.000 0.002
5 Total 7.03105 0.07777 -0.001 0.000 -0.078
6 1 4s 1.87194 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04349 0.00499 -0.000 0.000 0.005
6 3 4py 1.70813 0.00465 0.000 0.004 0.003
6 4 4pz 1.69828 0.02299 0.003 -0.004 -0.022
6 5 4px 1.50187 0.05074 -0.002 -0.000 -0.051
6 6 4py 0.03327 0.00679 0.000 -0.001 -0.007
6 7 4pz 0.01435 0.00766 -0.001 0.001 -0.008
6 8 4px 0.10644 0.00114 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00198 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01157 0.00263 -0.000 0.000 0.003
6 Total 7.03198 0.07912 0.000 -0.000 -0.079
7 1 4s 1.87162 0.01134 0.000 0.000 -0.011
7 2 4s 0.04363 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70785 0.00487 0.000 -0.004 0.003
7 4 4pz 1.69846 0.02217 0.003 0.004 -0.022
7 5 4px 1.49839 0.05110 -0.002 0.000 -0.051
7 6 4py 0.03323 0.00683 0.000 0.001 -0.007
7 7 4pz 0.01473 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10829 0.00104 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00891 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01166 0.00262 -0.000 -0.000 0.003
7 Total 7.03064 0.07854 0.000 0.000 -0.079
8 1 4s 1.87193 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04348 0.00499 0.000 -0.000 0.005
8 3 4py 1.39825 0.07797 0.000 0.000 -0.078
8 4 4pz 1.69933 0.02253 -0.005 -0.000 -0.022
8 5 4px 1.81118 0.02953 0.004 0.000 0.029
8 6 4py 0.14320 0.00507 -0.000 -0.000 0.005
8 7 4pz 0.01401 0.00770 0.001 0.000 -0.008
8 8 4px -0.00367 0.01068 -0.001 0.000 -0.011
8 9 4Pdxy 0.01123 0.00268 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01200 0.00245 -0.000 0.000 0.002
8 12 4Pdxz 0.00858 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01264 0.00240 0.000 -0.000 0.002
8 Total 7.03191 0.07929 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 138
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453517 0.000000 0.000000
-3.226759 5.588910 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453517 6.453517 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.0240
<dSpData1D:S at geom step 138
<sparsity:sparsity for geom step 138
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 139
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 138
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00099 -0.00109 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.665 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201889 -3933.201648 -3933.201648 0.000259 -4.711503 0.005146
spin moment: {S} , |S| = { -0.00099 -0.00109 6.00345 } 6.00345
scf: 2 -3933.201487 -3933.201603 -3933.201603 0.000448 -4.711614 0.020127
spin moment: {S} , |S| = { -0.00100 -0.00108 6.00345 } 6.00345
scf: 3 -3933.201671 -3933.201651 -3933.201651 0.000366 -4.711521 0.000379
spin moment: {S} , |S| = { -0.00099 -0.00108 6.00345 } 6.00345
scf: 4 -3933.201650 -3933.201651 -3933.201651 0.000006 -4.711524 0.000183
spin moment: {S} , |S| = { -0.00099 -0.00108 6.00345 } 6.00345
scf: 5 -3933.201651 -3933.201651 -3933.201651 0.000007 -4.711525 0.000048
spin moment: {S} , |S| = { -0.00100 -0.00108 6.00345 } 6.00345
scf: 6 -3933.201651 -3933.201651 -3933.201651 0.000003 -4.711524 0.000026
spin moment: {S} , |S| = { -0.00100 -0.00108 6.00345 } 6.00345
scf: 7 -3933.201651 -3933.201651 -3933.201651 0.000001 -4.711524 0.000016
spin moment: {S} , |S| = { -0.00100 -0.00108 6.00345 } 6.00345
scf: 8 -3933.201651 -3933.201651 -3933.201651 0.000002 -4.711524 0.000006
spin moment: {S} , |S| = { -0.00100 -0.00108 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000018806
max |H_out - H_in| (eV) : 0.0000062640
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2017
spin moment: {S} , |S| = { -0.00100 -0.00108 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.026924 -0.009009 -0.005623
2 -0.002924 -0.009031 0.056828
3 0.012885 0.015046 -0.003453
4 -0.016640 0.009967 -0.019053
5 -0.005869 -0.007582 -0.013912
6 -0.011739 -0.006599 -0.015911
7 -0.003732 0.001815 -0.000869
8 -0.007212 0.009893 -0.014852
----------------------------------------
Tot -0.008306 0.004500 -0.016845
----------------------------------------
Max 0.056828
Res 0.016342 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.056828 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.06 -0.07 0.02 0.03 0.11
(Free)E + p*V (eV/cell) -3933.1821
Target enthalpy (eV/cell) -3933.2017
siesta: Stress tensor (static) (eV/Ang**3):
-0.000046 0.000069 0.000019
0.000069 0.000036 0.000015
0.000019 0.000015 -0.000045
siesta: Pressure (static): 0.02900227 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000046 0.000069 0.000019
0.000069 0.000036 0.000015
0.000019 0.000015 -0.000045
siesta: Pressure (total): 0.02900227 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26135 0.03206 -0.000 -0.000 0.032
1 2 4s 0.84839 0.04265 -0.000 -0.000 0.043
1 3 4py 0.21181 0.03217 -0.000 -0.000 0.032
1 4 4pz 0.21809 0.02611 -0.000 -0.000 0.026
1 5 4px 0.21166 0.03210 -0.000 -0.000 0.032
1 6 3dxy 1.11944 0.68321 0.008 -0.000 0.683
1 7 3dyz 1.01993 0.40971 -0.009 -0.000 0.410
1 8 3dz2 1.19353 0.93751 -0.000 -0.000 0.938
1 9 3dxz 1.01966 0.40948 0.009 -0.000 0.409
1 10 3dx2-y2 1.11919 0.68291 -0.008 -0.000 0.683
1 11 3dxy -0.15832 0.01828 -0.004 -0.000 -0.018
1 12 3dyz -0.18239 0.00558 0.004 -0.000 0.004
1 13 3dz2 -0.11353 0.02338 0.000 0.000 -0.023
1 14 3dxz -0.18184 0.00567 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15800 0.01811 0.004 0.000 -0.018
1 Total 5.90628 3.23622 -0.001 -0.001 3.236
2 1 4s -0.26030 0.03206 0.000 0.000 0.032
2 2 4s 0.84690 0.04281 -0.000 -0.000 0.043
2 3 4py 0.21187 0.03215 -0.000 0.000 0.032
2 4 4pz 0.21814 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21182 0.03217 0.000 -0.000 0.032
2 6 3dxy 1.11917 0.68305 0.008 -0.000 0.683
2 7 3dyz 1.01973 0.40992 -0.009 0.000 0.410
2 8 3dz2 1.19276 0.93733 -0.000 -0.000 0.937
2 9 3dxz 1.01960 0.40997 0.009 -0.000 0.410
2 10 3dx2-y2 1.11892 0.68308 -0.008 -0.000 0.683
2 11 3dxy -0.15797 0.01798 -0.004 0.000 -0.018
2 12 3dyz -0.18206 0.00560 0.004 -0.000 0.004
2 13 3dz2 -0.11291 0.02300 -0.000 0.000 -0.023
2 14 3dxz -0.18201 0.00566 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15800 0.01814 0.004 0.000 -0.018
2 Total 5.90565 3.23768 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81193 6.47390 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87182 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04347 0.00502 -0.000 0.000 0.005
3 3 4py 1.70589 0.00439 0.000 0.004 0.002
3 4 4pz 1.70110 0.02156 0.003 -0.004 -0.021
3 5 4px 1.50056 0.05070 -0.002 -0.000 -0.051
3 6 4py 0.03395 0.00676 0.000 -0.001 -0.007
3 7 4pz 0.01388 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10722 0.00113 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01200 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01155 0.00266 -0.000 0.000 0.003
3 Total 7.03212 0.07817 0.000 -0.000 -0.078
4 1 4s 1.87147 0.01136 0.000 0.000 -0.011
4 2 4s 0.04365 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70509 0.00491 0.000 -0.004 0.003
4 4 4pz 1.69999 0.02116 0.003 0.004 -0.021
4 5 4px 1.49707 0.05100 -0.002 0.000 -0.051
4 6 4py 0.03457 0.00700 0.000 0.001 -0.007
4 7 4pz 0.01479 0.00790 -0.001 -0.001 -0.008
4 8 4px 0.10921 0.00103 0.000 0.000 0.001
4 9 4Pdxy 0.01235 0.00255 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01208 0.00251 0.000 0.000 0.003
4 12 4Pdxz 0.00952 0.00205 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01169 0.00268 -0.000 -0.000 0.003
4 Total 7.03039 0.07748 0.000 0.000 -0.077
5 1 4s 1.87163 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39415 0.07736 0.000 0.000 -0.077
5 4 4pz 1.69951 0.02167 -0.005 -0.000 -0.021
5 5 4px 1.80975 0.03004 0.004 -0.000 0.030
5 6 4py 0.14589 0.00469 -0.000 -0.000 0.005
5 7 4pz 0.01477 0.00784 0.001 0.000 -0.008
5 8 4px -0.00280 0.01080 -0.001 0.000 -0.011
5 9 4Pdxy 0.01130 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00233 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00251 -0.000 0.000 0.003
5 12 4Pdxz 0.00864 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00247 0.000 -0.000 0.002
5 Total 7.03093 0.07768 -0.001 0.000 -0.078
6 1 4s 1.87195 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04349 0.00499 -0.000 0.000 0.005
6 3 4py 1.70827 0.00465 0.000 0.004 0.003
6 4 4pz 1.69823 0.02303 0.003 -0.004 -0.022
6 5 4px 1.50190 0.05075 -0.002 -0.000 -0.051
6 6 4py 0.03320 0.00678 0.000 -0.001 -0.007
6 7 4pz 0.01434 0.00766 -0.001 0.001 -0.008
6 8 4px 0.10641 0.00114 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00198 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01156 0.00263 -0.000 0.000 0.003
6 Total 7.03200 0.07916 0.000 -0.000 -0.079
7 1 4s 1.87160 0.01134 0.000 0.000 -0.011
7 2 4s 0.04364 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70787 0.00487 0.000 -0.004 0.003
7 4 4pz 1.69842 0.02220 0.003 0.004 -0.022
7 5 4px 1.49841 0.05111 -0.002 0.000 -0.051
7 6 4py 0.03321 0.00682 0.000 0.001 -0.007
7 7 4pz 0.01473 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10829 0.00105 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00891 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01166 0.00262 -0.000 -0.000 0.003
7 Total 7.03061 0.07857 0.000 0.000 -0.079
8 1 4s 1.87197 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04347 0.00499 0.000 -0.000 0.005
8 3 4py 1.39853 0.07801 0.000 0.000 -0.078
8 4 4pz 1.69930 0.02261 -0.005 -0.000 -0.022
8 5 4px 1.81133 0.02952 0.004 0.000 0.029
8 6 4py 0.14303 0.00509 -0.000 -0.000 0.005
8 7 4pz 0.01397 0.00768 0.001 0.000 -0.008
8 8 4px -0.00374 0.01068 -0.001 0.000 -0.011
8 9 4Pdxy 0.01123 0.00268 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01199 0.00245 -0.000 0.000 0.002
8 12 4Pdxz 0.00857 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01263 0.00240 0.000 -0.000 0.002
8 Total 7.03202 0.07940 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 139
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453387 0.000000 0.000000
-3.226694 5.588797 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453387 6.453387 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.9804
<dSpData1D:S at geom step 139
<sparsity:sparsity for geom step 139
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 140
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 139
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00100 -0.00108 6.00345 } 6.00345
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.724 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201429 -3933.201654 -3933.201654 0.000232 -4.711399 0.004621
spin moment: {S} , |S| = { -0.00101 -0.00107 6.00345 } 6.00345
scf: 2 -3933.201545 -3933.201618 -3933.201618 0.000400 -4.711327 0.018066
spin moment: {S} , |S| = { -0.00101 -0.00107 6.00345 } 6.00345
scf: 3 -3933.201653 -3933.201656 -3933.201656 0.000327 -4.711383 0.000339
spin moment: {S} , |S| = { -0.00101 -0.00107 6.00345 } 6.00345
scf: 4 -3933.201656 -3933.201656 -3933.201656 0.000006 -4.711381 0.000163
spin moment: {S} , |S| = { -0.00101 -0.00107 6.00345 } 6.00345
scf: 5 -3933.201656 -3933.201656 -3933.201656 0.000006 -4.711380 0.000043
spin moment: {S} , |S| = { -0.00101 -0.00107 6.00345 } 6.00345
scf: 6 -3933.201656 -3933.201656 -3933.201656 0.000003 -4.711380 0.000023
spin moment: {S} , |S| = { -0.00101 -0.00107 6.00345 } 6.00345
scf: 7 -3933.201656 -3933.201656 -3933.201656 0.000001 -4.711380 0.000014
spin moment: {S} , |S| = { -0.00101 -0.00107 6.00345 } 6.00345
scf: 8 -3933.201656 -3933.201656 -3933.201656 0.000002 -4.711380 0.000005
spin moment: {S} , |S| = { -0.00101 -0.00107 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000015751
max |H_out - H_in| (eV) : 0.0000053789
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2017
spin moment: {S} , |S| = { -0.00101 -0.00107 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.023668 -0.007625 -0.009935
2 -0.003462 -0.007658 0.048401
3 0.011866 0.014474 -0.003733
4 -0.016799 0.009381 -0.017274
5 -0.004734 -0.008031 -0.011913
6 -0.010610 -0.005178 -0.014963
7 -0.003435 0.002128 -0.000859
8 -0.006793 0.008370 -0.012990
----------------------------------------
Tot -0.010300 0.005861 -0.023265
----------------------------------------
Max 0.048401
Res 0.014516 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.048401 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.05 -0.07 0.02 0.03 0.11
(Free)E + p*V (eV/cell) -3933.1823
Target enthalpy (eV/cell) -3933.2017
siesta: Stress tensor (static) (eV/Ang**3):
-0.000045 0.000068 0.000016
0.000068 0.000034 0.000013
0.000016 0.000013 -0.000043
siesta: Pressure (static): 0.02872203 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000045 0.000068 0.000016
0.000068 0.000034 0.000013
0.000016 0.000013 -0.000043
siesta: Pressure (total): 0.02872203 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26145 0.03207 -0.000 -0.000 0.032
1 2 4s 0.84850 0.04264 -0.000 -0.000 0.043
1 3 4py 0.21180 0.03216 -0.000 -0.000 0.032
1 4 4pz 0.21809 0.02611 -0.000 -0.000 0.026
1 5 4px 0.21166 0.03210 -0.000 -0.000 0.032
1 6 3dxy 1.11945 0.68322 0.008 -0.000 0.683
1 7 3dyz 1.01991 0.40967 -0.009 -0.000 0.410
1 8 3dz2 1.19357 0.93752 -0.000 -0.000 0.938
1 9 3dxz 1.01971 0.40949 0.009 -0.000 0.409
1 10 3dx2-y2 1.11921 0.68292 -0.008 -0.000 0.683
1 11 3dxy -0.15832 0.01828 -0.004 -0.000 -0.018
1 12 3dyz -0.18236 0.00559 0.004 -0.000 0.004
1 13 3dz2 -0.11357 0.02340 0.000 0.000 -0.023
1 14 3dxz -0.18188 0.00566 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15802 0.01812 0.004 0.000 -0.018
1 Total 5.90630 3.23616 -0.001 -0.001 3.236
2 1 4s -0.26030 0.03206 0.000 0.000 0.032
2 2 4s 0.84687 0.04281 -0.000 -0.000 0.043
2 3 4py 0.21187 0.03215 -0.000 0.000 0.032
2 4 4pz 0.21815 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21182 0.03217 0.000 -0.000 0.032
2 6 3dxy 1.11914 0.68305 0.008 -0.000 0.683
2 7 3dyz 1.01974 0.40994 -0.009 0.000 0.410
2 8 3dz2 1.19274 0.93733 -0.000 -0.000 0.937
2 9 3dxz 1.01958 0.40997 0.009 -0.000 0.410
2 10 3dx2-y2 1.11894 0.68310 -0.008 -0.000 0.683
2 11 3dxy -0.15796 0.01797 -0.004 0.000 -0.018
2 12 3dyz -0.18206 0.00561 0.004 -0.000 0.004
2 13 3dz2 -0.11289 0.02299 -0.000 0.000 -0.023
2 14 3dxz -0.18202 0.00565 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15801 0.01813 0.004 -0.000 -0.018
2 Total 5.90562 3.23774 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81191 6.47390 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87182 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04347 0.00502 -0.000 0.000 0.005
3 3 4py 1.70581 0.00439 0.000 0.004 0.002
3 4 4pz 1.70103 0.02158 0.003 -0.004 -0.021
3 5 4px 1.50057 0.05071 -0.002 -0.000 -0.051
3 6 4py 0.03400 0.00677 0.000 -0.001 -0.007
3 7 4pz 0.01390 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10720 0.00113 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00891 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01200 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01155 0.00266 -0.000 0.000 0.003
3 Total 7.03204 0.07820 0.000 -0.000 -0.078
4 1 4s 1.87150 0.01136 0.000 0.000 -0.011
4 2 4s 0.04363 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70528 0.00492 0.000 -0.004 0.003
4 4 4pz 1.69993 0.02121 0.003 0.004 -0.021
4 5 4px 1.49720 0.05103 -0.002 0.000 -0.051
4 6 4py 0.03448 0.00700 0.000 0.001 -0.007
4 7 4pz 0.01478 0.00789 -0.001 -0.001 -0.008
4 8 4px 0.10913 0.00104 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00255 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00251 0.000 0.000 0.003
4 12 4Pdxz 0.00952 0.00205 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01169 0.00268 -0.000 -0.000 0.003
4 Total 7.03046 0.07752 0.000 0.000 -0.078
5 1 4s 1.87166 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00500 0.000 -0.000 0.005
5 3 4py 1.39444 0.07740 0.000 0.000 -0.077
5 4 4pz 1.69953 0.02171 -0.005 -0.000 -0.021
5 5 4px 1.80983 0.03000 0.004 -0.000 0.030
5 6 4py 0.14572 0.00472 -0.000 -0.000 0.005
5 7 4pz 0.01471 0.00783 0.001 0.000 -0.008
5 8 4px -0.00286 0.01079 -0.001 0.000 -0.011
5 9 4Pdxy 0.01130 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00250 -0.000 0.000 0.003
5 12 4Pdxz 0.00863 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00246 0.000 -0.000 0.002
5 Total 7.03104 0.07776 -0.001 0.000 -0.078
6 1 4s 1.87194 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04349 0.00499 -0.000 0.000 0.005
6 3 4py 1.70814 0.00465 0.000 0.004 0.003
6 4 4pz 1.69828 0.02299 0.003 -0.004 -0.022
6 5 4px 1.50188 0.05075 -0.002 -0.000 -0.051
6 6 4py 0.03326 0.00679 0.000 -0.001 -0.007
6 7 4pz 0.01434 0.00766 -0.001 0.001 -0.008
6 8 4px 0.10643 0.00114 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00198 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01157 0.00263 -0.000 0.000 0.003
6 Total 7.03198 0.07913 0.000 -0.000 -0.079
7 1 4s 1.87162 0.01134 0.000 0.000 -0.011
7 2 4s 0.04363 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70785 0.00487 0.000 -0.004 0.003
7 4 4pz 1.69846 0.02217 0.003 0.004 -0.022
7 5 4px 1.49840 0.05110 -0.002 0.000 -0.051
7 6 4py 0.03323 0.00683 0.000 0.001 -0.007
7 7 4pz 0.01473 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10829 0.00104 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00891 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01166 0.00262 -0.000 -0.000 0.003
7 Total 7.03064 0.07854 0.000 0.000 -0.079
8 1 4s 1.87194 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04348 0.00499 0.000 -0.000 0.005
8 3 4py 1.39828 0.07797 0.000 0.000 -0.078
8 4 4pz 1.69933 0.02254 -0.005 -0.000 -0.022
8 5 4px 1.81119 0.02953 0.004 0.000 0.029
8 6 4py 0.14318 0.00507 -0.000 -0.000 0.005
8 7 4pz 0.01401 0.00769 0.001 0.000 -0.008
8 8 4px -0.00368 0.01068 -0.001 0.000 -0.011
8 9 4Pdxy 0.01123 0.00268 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01200 0.00245 -0.000 0.000 0.002
8 12 4Pdxz 0.00858 0.00115 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01264 0.00240 0.000 -0.000 0.002
8 Total 7.03192 0.07930 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 20. Mean atomic displacement = 0.0013
====================================
Begin CG opt. move = 140
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453533 0.000000 0.000000
-3.226766 5.588923 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453533 6.453533 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.0292
<dSpData1D:S at geom step 140
<sparsity:sparsity for geom step 140
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 141
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 140
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00101 -0.00106 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.658 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202058 -3933.201704 -3933.201704 0.000208 -4.711359 0.001854
spin moment: {S} , |S| = { -0.00102 -0.00106 6.00345 } 6.00345
scf: 2 -3933.201669 -3933.201697 -3933.201697 0.000280 -4.711379 0.011881
spin moment: {S} , |S| = { -0.00102 -0.00106 6.00345 } 6.00345
scf: 3 -3933.201715 -3933.201705 -3933.201705 0.000258 -4.711361 0.000313
spin moment: {S} , |S| = { -0.00102 -0.00106 6.00345 } 6.00345
scf: 4 -3933.201705 -3933.201705 -3933.201705 0.000007 -4.711361 0.000096
spin moment: {S} , |S| = { -0.00102 -0.00106 6.00345 } 6.00345
scf: 5 -3933.201705 -3933.201705 -3933.201705 0.000003 -4.711361 0.000047
spin moment: {S} , |S| = { -0.00102 -0.00106 6.00345 } 6.00345
scf: 6 -3933.201705 -3933.201705 -3933.201705 0.000003 -4.711361 0.000028
spin moment: {S} , |S| = { -0.00102 -0.00106 6.00345 } 6.00345
scf: 7 -3933.201704 -3933.201705 -3933.201705 0.000001 -4.711361 0.000022
spin moment: {S} , |S| = { -0.00102 -0.00106 6.00345 } 6.00345
scf: 8 -3933.201705 -3933.201705 -3933.201705 0.000002 -4.711361 0.000008
spin moment: {S} , |S| = { -0.00103 -0.00105 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000024417
max |H_out - H_in| (eV) : 0.0000075820
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2017
spin moment: {S} , |S| = { -0.00103 -0.00105 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.022811 -0.006997 -0.008807
2 -0.002890 -0.008512 0.046553
3 0.013150 0.015120 -0.002981
4 -0.015799 0.008292 -0.017013
5 -0.005133 -0.007774 -0.012515
6 -0.012117 -0.006370 -0.014574
7 -0.002459 0.001149 -0.000535
8 -0.005927 0.009599 -0.012946
----------------------------------------
Tot -0.008364 0.004508 -0.022819
----------------------------------------
Max 0.046553
Res 0.014228 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.046553 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.06 -0.07 0.02 0.03 0.11
(Free)E + p*V (eV/cell) -3933.1830
Target enthalpy (eV/cell) -3933.2017
siesta: Stress tensor (static) (eV/Ang**3):
-0.000045 0.000067 0.000018
0.000067 0.000037 0.000014
0.000018 0.000014 -0.000044
siesta: Pressure (static): 0.02776851 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000045 0.000067 0.000018
0.000067 0.000037 0.000014
0.000018 0.000014 -0.000044
siesta: Pressure (total): 0.02776851 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26130 0.03206 -0.000 -0.000 0.032
1 2 4s 0.84832 0.04266 -0.000 -0.000 0.043
1 3 4py 0.21180 0.03216 -0.000 -0.000 0.032
1 4 4pz 0.21810 0.02611 -0.000 -0.000 0.026
1 5 4px 0.21167 0.03210 -0.000 -0.000 0.032
1 6 3dxy 1.11943 0.68321 0.008 -0.000 0.683
1 7 3dyz 1.01991 0.40970 -0.009 -0.000 0.410
1 8 3dz2 1.19349 0.93750 -0.000 -0.000 0.937
1 9 3dxz 1.01968 0.40952 0.009 -0.000 0.409
1 10 3dx2-y2 1.11917 0.68291 -0.008 -0.000 0.683
1 11 3dxy -0.15830 0.01826 -0.004 -0.000 -0.018
1 12 3dyz -0.18238 0.00558 0.004 -0.000 0.004
1 13 3dz2 -0.11350 0.02336 0.000 0.000 -0.023
1 14 3dxz -0.18185 0.00567 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15800 0.01811 0.004 0.000 -0.018
1 Total 5.90625 3.23629 -0.001 -0.001 3.236
2 1 4s -0.26034 0.03206 0.000 0.000 0.032
2 2 4s 0.84696 0.04280 -0.000 -0.000 0.043
2 3 4py 0.21186 0.03215 -0.000 0.000 0.032
2 4 4pz 0.21814 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21182 0.03216 0.000 -0.000 0.032
2 6 3dxy 1.11918 0.68306 0.008 -0.000 0.683
2 7 3dyz 1.01973 0.40990 -0.009 0.000 0.410
2 8 3dz2 1.19279 0.93734 -0.000 -0.000 0.937
2 9 3dxz 1.01961 0.40995 0.009 -0.000 0.410
2 10 3dx2-y2 1.11894 0.68307 -0.008 -0.000 0.683
2 11 3dxy -0.15798 0.01799 -0.004 0.000 -0.018
2 12 3dyz -0.18208 0.00560 0.004 -0.000 0.004
2 13 3dz2 -0.11294 0.02302 -0.000 0.000 -0.023
2 14 3dxz -0.18201 0.00566 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15800 0.01814 0.004 0.000 -0.018
2 Total 5.90567 3.23762 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81192 6.47391 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87182 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04347 0.00502 -0.000 0.000 0.005
3 3 4py 1.70595 0.00440 0.000 0.004 0.002
3 4 4pz 1.70094 0.02160 0.003 -0.004 -0.021
3 5 4px 1.50051 0.05069 -0.002 -0.000 -0.051
3 6 4py 0.03394 0.00676 0.000 -0.001 -0.007
3 7 4pz 0.01393 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10726 0.00112 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01200 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01155 0.00266 -0.000 0.000 0.003
3 Total 7.03206 0.07818 0.000 -0.000 -0.078
4 1 4s 1.87150 0.01136 0.000 0.000 -0.011
4 2 4s 0.04364 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70528 0.00488 0.000 -0.004 0.003
4 4 4pz 1.70005 0.02123 0.003 0.004 -0.021
4 5 4px 1.49731 0.05103 -0.002 0.000 -0.051
4 6 4py 0.03445 0.00698 0.000 0.001 -0.007
4 7 4pz 0.01471 0.00788 -0.001 -0.001 -0.008
4 8 4px 0.10906 0.00105 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00250 0.000 0.000 0.003
4 12 4Pdxz 0.00952 0.00205 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01168 0.00268 -0.000 -0.000 0.003
4 Total 7.03052 0.07759 0.000 0.000 -0.078
5 1 4s 1.87165 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39437 0.07739 0.000 0.000 -0.077
5 4 4pz 1.69950 0.02170 -0.005 -0.000 -0.021
5 5 4px 1.80979 0.03001 0.004 -0.000 0.030
5 6 4py 0.14577 0.00471 -0.000 -0.000 0.005
5 7 4pz 0.01473 0.00783 0.001 0.000 -0.008
5 8 4px -0.00284 0.01080 -0.001 0.000 -0.011
5 9 4Pdxy 0.01130 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00251 -0.000 0.000 0.003
5 12 4Pdxz 0.00864 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00246 0.000 -0.000 0.002
5 Total 7.03099 0.07775 -0.001 0.000 -0.078
6 1 4s 1.87193 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04349 0.00499 -0.000 0.000 0.005
6 3 4py 1.70814 0.00465 0.000 0.004 0.003
6 4 4pz 1.69828 0.02296 0.003 -0.004 -0.022
6 5 4px 1.50175 0.05073 -0.002 -0.000 -0.051
6 6 4py 0.03326 0.00678 0.000 -0.001 -0.007
6 7 4pz 0.01437 0.00767 -0.001 0.001 -0.008
6 8 4px 0.10651 0.00113 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00198 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01157 0.00263 -0.000 0.000 0.003
6 Total 7.03194 0.07909 0.000 -0.000 -0.079
7 1 4s 1.87161 0.01134 0.000 0.000 -0.011
7 2 4s 0.04364 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70777 0.00486 0.000 -0.004 0.003
7 4 4pz 1.69856 0.02218 0.003 0.004 -0.022
7 5 4px 1.49850 0.05111 -0.002 0.000 -0.051
7 6 4py 0.03326 0.00683 0.000 0.001 -0.007
7 7 4pz 0.01469 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10823 0.00106 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00891 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00262 -0.000 -0.000 0.003
7 Total 7.03067 0.07857 0.000 0.000 -0.079
8 1 4s 1.87194 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04348 0.00499 0.000 -0.000 0.005
8 3 4py 1.39822 0.07797 0.000 0.000 -0.078
8 4 4pz 1.69922 0.02257 -0.005 -0.000 -0.022
8 5 4px 1.81125 0.02957 0.004 0.000 0.029
8 6 4py 0.14322 0.00506 -0.000 -0.000 0.005
8 7 4pz 0.01404 0.00770 0.001 0.000 -0.008
8 8 4px -0.00367 0.01069 -0.001 0.000 -0.011
8 9 4Pdxy 0.01123 0.00268 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01200 0.00245 -0.000 0.000 0.002
8 12 4Pdxz 0.00858 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01263 0.00240 0.000 -0.000 0.002
8 Total 7.03190 0.07930 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 141
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453679 0.000000 0.000000
-3.226839 5.589050 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453679 6.453679 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.0780
<dSpData1D:S at geom step 141
<sparsity:sparsity for geom step 141
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 142
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 141
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00103 -0.00105 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.593 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202101 -3933.201749 -3933.201749 0.000208 -4.711351 0.001836
spin moment: {S} , |S| = { -0.00103 -0.00105 6.00345 } 6.00345
scf: 2 -3933.201714 -3933.201742 -3933.201742 0.000277 -4.711369 0.011759
spin moment: {S} , |S| = { -0.00104 -0.00105 6.00345 } 6.00345
scf: 3 -3933.201760 -3933.201750 -3933.201750 0.000255 -4.711353 0.000314
spin moment: {S} , |S| = { -0.00103 -0.00105 6.00345 } 6.00345
scf: 4 -3933.201750 -3933.201750 -3933.201750 0.000007 -4.711353 0.000096
spin moment: {S} , |S| = { -0.00103 -0.00105 6.00345 } 6.00345
scf: 5 -3933.201750 -3933.201750 -3933.201750 0.000003 -4.711353 0.000048
spin moment: {S} , |S| = { -0.00104 -0.00105 6.00345 } 6.00345
scf: 6 -3933.201750 -3933.201750 -3933.201750 0.000003 -4.711353 0.000029
spin moment: {S} , |S| = { -0.00104 -0.00104 6.00345 } 6.00345
scf: 7 -3933.201750 -3933.201750 -3933.201750 0.000001 -4.711353 0.000022
spin moment: {S} , |S| = { -0.00104 -0.00104 6.00345 } 6.00345
scf: 8 -3933.201750 -3933.201750 -3933.201750 0.000002 -4.711353 0.000008
spin moment: {S} , |S| = { -0.00104 -0.00104 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000024929
max |H_out - H_in| (eV) : 0.0000077056
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2017
spin moment: {S} , |S| = { -0.00104 -0.00104 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.022472 -0.006709 -0.007979
2 -0.002172 -0.009414 0.044767
3 0.014432 0.015769 -0.002236
4 -0.014797 0.007202 -0.016750
5 -0.005533 -0.007516 -0.013114
6 -0.013629 -0.007562 -0.014186
7 -0.001483 0.000171 -0.000211
8 -0.005068 0.010828 -0.012896
----------------------------------------
Tot -0.005777 0.002770 -0.022605
----------------------------------------
Max 0.044767
Res 0.014052 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.044767 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.06 -0.07 0.02 0.03 0.11
(Free)E + p*V (eV/cell) -3933.1836
Target enthalpy (eV/cell) -3933.2017
siesta: Stress tensor (static) (eV/Ang**3):
-0.000044 0.000066 0.000020
0.000066 0.000040 0.000015
0.000020 0.000015 -0.000046
siesta: Pressure (static): 0.02684539 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000044 0.000066 0.000020
0.000066 0.000040 0.000015
0.000020 0.000015 -0.000046
siesta: Pressure (total): 0.02684539 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26116 0.03206 -0.000 -0.000 0.032
1 2 4s 0.84814 0.04268 -0.000 -0.000 0.043
1 3 4py 0.21181 0.03217 -0.000 -0.000 0.032
1 4 4pz 0.21810 0.02611 -0.000 -0.000 0.026
1 5 4px 0.21169 0.03210 -0.000 -0.000 0.032
1 6 3dxy 1.11941 0.68321 0.008 -0.000 0.683
1 7 3dyz 1.01992 0.40973 -0.009 -0.000 0.410
1 8 3dz2 1.19341 0.93748 -0.000 -0.000 0.937
1 9 3dxz 1.01965 0.40955 0.009 -0.000 0.409
1 10 3dx2-y2 1.11913 0.68290 -0.008 -0.000 0.683
1 11 3dxy -0.15828 0.01824 -0.004 -0.000 -0.018
1 12 3dyz -0.18239 0.00557 0.004 -0.000 0.004
1 13 3dz2 -0.11344 0.02332 0.000 0.000 -0.023
1 14 3dxz -0.18182 0.00568 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15798 0.01810 0.004 0.000 -0.018
1 Total 5.90620 3.23643 -0.001 -0.001 3.236
2 1 4s -0.26038 0.03205 0.000 0.000 0.032
2 2 4s 0.84704 0.04280 -0.000 -0.000 0.043
2 3 4py 0.21184 0.03215 -0.000 0.000 0.032
2 4 4pz 0.21814 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21182 0.03216 0.000 -0.000 0.032
2 6 3dxy 1.11921 0.68308 0.008 -0.000 0.683
2 7 3dyz 1.01973 0.40987 -0.009 0.000 0.410
2 8 3dz2 1.19285 0.93736 -0.000 -0.000 0.937
2 9 3dxz 1.01963 0.40992 0.009 -0.000 0.410
2 10 3dx2-y2 1.11893 0.68305 -0.008 -0.000 0.683
2 11 3dxy -0.15800 0.01799 -0.004 0.000 -0.018
2 12 3dyz -0.18210 0.00559 0.004 -0.000 0.004
2 13 3dz2 -0.11298 0.02305 -0.000 0.000 -0.023
2 14 3dxz -0.18200 0.00567 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15800 0.01814 0.004 0.000 -0.018
2 Total 5.90573 3.23750 -0.000 -0.000 3.238
----------------------------------------------------------------
Total 11.81193 6.47393 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87183 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04348 0.00502 -0.000 0.000 0.005
3 3 4py 1.70609 0.00441 0.000 0.004 0.002
3 4 4pz 1.70086 0.02163 0.003 -0.004 -0.021
3 5 4px 1.50045 0.05068 -0.002 -0.000 -0.051
3 6 4py 0.03389 0.00675 0.000 -0.001 -0.007
3 7 4pz 0.01396 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10731 0.00111 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01200 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01155 0.00266 -0.000 0.000 0.003
3 Total 7.03208 0.07817 0.000 -0.000 -0.078
4 1 4s 1.87150 0.01137 0.000 0.000 -0.011
4 2 4s 0.04364 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70527 0.00484 0.000 -0.004 0.003
4 4 4pz 1.70017 0.02125 0.003 0.004 -0.021
4 5 4px 1.49743 0.05103 -0.002 0.000 -0.051
4 6 4py 0.03443 0.00696 0.000 0.001 -0.007
4 7 4pz 0.01464 0.00787 -0.001 -0.001 -0.008
4 8 4px 0.10899 0.00106 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00250 0.000 0.000 0.003
4 12 4Pdxz 0.00951 0.00205 -0.000 0.000 0.002
4 13 4Pdx2-y2 0.01168 0.00268 -0.000 -0.000 0.003
4 Total 7.03057 0.07765 0.000 0.000 -0.078
5 1 4s 1.87164 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39431 0.07738 0.000 0.000 -0.077
5 4 4pz 1.69947 0.02168 -0.005 -0.000 -0.021
5 5 4px 1.80974 0.03001 0.004 -0.000 0.030
5 6 4py 0.14581 0.00470 -0.000 -0.000 0.005
5 7 4pz 0.01476 0.00784 0.001 0.000 -0.008
5 8 4px -0.00282 0.01080 -0.001 0.000 -0.011
5 9 4Pdxy 0.01130 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00251 -0.000 0.000 0.003
5 12 4Pdxz 0.00864 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00247 0.000 -0.000 0.002
5 Total 7.03094 0.07773 -0.001 0.000 -0.078
6 1 4s 1.87192 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04350 0.00499 -0.000 0.000 0.005
6 3 4py 1.70814 0.00465 0.000 0.004 0.003
6 4 4pz 1.69828 0.02292 0.003 -0.004 -0.022
6 5 4px 1.50162 0.05072 -0.002 -0.000 -0.051
6 6 4py 0.03325 0.00678 0.000 -0.001 -0.007
6 7 4pz 0.01439 0.00767 -0.001 0.001 -0.008
6 8 4px 0.10658 0.00112 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01156 0.00263 -0.000 0.000 0.003
6 Total 7.03190 0.07905 0.000 -0.000 -0.079
7 1 4s 1.87159 0.01134 0.000 0.000 -0.011
7 2 4s 0.04364 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70769 0.00484 0.000 -0.004 0.003
7 4 4pz 1.69865 0.02219 0.003 0.004 -0.022
7 5 4px 1.49860 0.05111 -0.002 0.000 -0.051
7 6 4py 0.03328 0.00683 0.000 0.001 -0.007
7 7 4pz 0.01464 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10818 0.00107 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00891 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00262 -0.000 -0.000 0.003
7 Total 7.03069 0.07859 0.000 0.000 -0.079
8 1 4s 1.87194 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04348 0.00499 0.000 -0.000 0.005
8 3 4py 1.39816 0.07796 0.000 0.000 -0.078
8 4 4pz 1.69911 0.02261 -0.005 -0.000 -0.022
8 5 4px 1.81131 0.02961 0.004 -0.000 0.029
8 6 4py 0.14326 0.00505 -0.000 -0.000 0.005
8 7 4pz 0.01408 0.00770 0.001 0.000 -0.008
8 8 4px -0.00367 0.01070 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00268 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01200 0.00245 -0.000 0.000 0.002
8 12 4Pdxz 0.00858 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01263 0.00240 0.000 -0.000 0.002
8 Total 7.03188 0.07930 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 142
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453824 0.000000 0.000000
-3.226912 5.589176 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453824 6.453824 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.1268
<dSpData1D:S at geom step 142
<sparsity:sparsity for geom step 142
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 143
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 142
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00104 -0.00104 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.527 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202141 -3933.201791 -3933.201791 0.000208 -4.711354 0.001833
spin moment: {S} , |S| = { -0.00105 -0.00104 6.00345 } 6.00345
scf: 2 -3933.201756 -3933.201784 -3933.201784 0.000276 -4.711878 0.011747
spin moment: {S} , |S| = { -0.00105 -0.00103 6.00345 } 6.00345
scf: 3 -3933.201801 -3933.201791 -3933.201791 0.000254 -4.711355 0.000314
spin moment: {S} , |S| = { -0.00105 -0.00104 6.00345 } 6.00345
scf: 4 -3933.201792 -3933.201791 -3933.201791 0.000007 -4.711355 0.000096
spin moment: {S} , |S| = { -0.00105 -0.00104 6.00345 } 6.00345
scf: 5 -3933.201791 -3933.201791 -3933.201791 0.000003 -4.711355 0.000048
spin moment: {S} , |S| = { -0.00105 -0.00103 6.00345 } 6.00345
scf: 6 -3933.201792 -3933.201791 -3933.201791 0.000003 -4.711355 0.000029
spin moment: {S} , |S| = { -0.00105 -0.00103 6.00345 } 6.00345
scf: 7 -3933.201791 -3933.201791 -3933.201791 0.000001 -4.711355 0.000022
spin moment: {S} , |S| = { -0.00105 -0.00103 6.00345 } 6.00345
scf: 8 -3933.201792 -3933.201791 -3933.201791 0.000002 -4.711355 0.000008
spin moment: {S} , |S| = { -0.00106 -0.00103 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000024884
max |H_out - H_in| (eV) : 0.0000077091
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2018
spin moment: {S} , |S| = { -0.00106 -0.00103 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.022591 -0.006643 -0.006506
2 -0.001320 -0.010346 0.043026
3 0.015718 0.016414 -0.001495
4 -0.013798 0.006116 -0.016488
5 -0.005933 -0.007260 -0.013712
6 -0.015144 -0.008752 -0.013793
7 -0.000510 -0.000808 0.000115
8 -0.004209 0.012054 -0.012843
----------------------------------------
Tot -0.002603 0.000774 -0.021696
----------------------------------------
Max 0.043026
Res 0.013958 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.043026 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.07 -0.08 0.03 0.04 0.10
(Free)E + p*V (eV/cell) -3933.1842
Target enthalpy (eV/cell) -3933.2018
siesta: Stress tensor (static) (eV/Ang**3):
-0.000044 0.000065 0.000023
0.000065 0.000043 0.000016
0.000023 0.000016 -0.000047
siesta: Pressure (static): 0.02597326 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000044 0.000065 0.000023
0.000065 0.000043 0.000016
0.000023 0.000016 -0.000047
siesta: Pressure (total): 0.02597326 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26101 0.03205 -0.000 -0.000 0.032
1 2 4s 0.84796 0.04270 -0.000 -0.000 0.043
1 3 4py 0.21182 0.03217 -0.000 -0.000 0.032
1 4 4pz 0.21811 0.02611 -0.000 -0.000 0.026
1 5 4px 0.21170 0.03211 -0.000 -0.000 0.032
1 6 3dxy 1.11939 0.68321 0.008 -0.000 0.683
1 7 3dyz 1.01993 0.40977 -0.009 -0.000 0.410
1 8 3dz2 1.19333 0.93747 -0.000 -0.000 0.937
1 9 3dxz 1.01962 0.40957 0.009 -0.000 0.409
1 10 3dx2-y2 1.11909 0.68289 -0.008 -0.000 0.683
1 11 3dxy -0.15826 0.01821 -0.004 -0.000 -0.018
1 12 3dyz -0.18240 0.00556 0.004 -0.000 0.004
1 13 3dz2 -0.11338 0.02329 0.000 0.000 -0.023
1 14 3dxz -0.18179 0.00570 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15796 0.01808 0.004 0.000 -0.018
1 Total 5.90615 3.23656 -0.001 -0.001 3.237
2 1 4s -0.26043 0.03205 0.000 0.000 0.032
2 2 4s 0.84713 0.04279 -0.000 -0.000 0.043
2 3 4py 0.21183 0.03215 -0.000 0.000 0.032
2 4 4pz 0.21813 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21181 0.03216 0.000 -0.000 0.032
2 6 3dxy 1.11925 0.68309 0.008 -0.000 0.683
2 7 3dyz 1.01973 0.40983 -0.009 0.000 0.410
2 8 3dz2 1.19290 0.93737 -0.000 -0.000 0.937
2 9 3dxz 1.01966 0.40990 0.009 -0.000 0.410
2 10 3dx2-y2 1.11893 0.68302 -0.008 -0.000 0.683
2 11 3dxy -0.15802 0.01800 -0.004 0.000 -0.018
2 12 3dyz -0.18211 0.00559 0.004 -0.000 0.004
2 13 3dz2 -0.11303 0.02308 -0.000 0.000 -0.023
2 14 3dxz -0.18199 0.00568 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15800 0.01814 0.004 0.000 -0.018
2 Total 5.90579 3.23738 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81194 6.47395 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87183 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04348 0.00501 -0.000 0.000 0.005
3 3 4py 1.70622 0.00442 0.000 0.004 0.002
3 4 4pz 1.70077 0.02165 0.003 -0.004 -0.021
3 5 4px 1.50039 0.05067 -0.002 -0.000 -0.051
3 6 4py 0.03383 0.00674 0.000 -0.001 -0.007
3 7 4pz 0.01399 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10737 0.00110 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01200 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01154 0.00266 -0.000 0.000 0.003
3 Total 7.03210 0.07816 0.000 -0.000 -0.078
4 1 4s 1.87150 0.01137 0.000 0.000 -0.011
4 2 4s 0.04364 0.00501 -0.000 -0.000 0.005
4 3 4py 1.70527 0.00480 0.000 -0.004 0.003
4 4 4pz 1.70030 0.02126 0.003 0.004 -0.021
4 5 4px 1.49754 0.05103 -0.002 0.000 -0.051
4 6 4py 0.03440 0.00695 0.000 0.001 -0.007
4 7 4pz 0.01457 0.00787 -0.001 -0.001 -0.008
4 8 4px 0.10892 0.00106 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00250 0.000 0.000 0.002
4 12 4Pdxz 0.00951 0.00205 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01167 0.00267 -0.000 -0.000 0.003
4 Total 7.03063 0.07771 0.000 0.000 -0.078
5 1 4s 1.87163 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39425 0.07737 0.000 0.000 -0.077
5 4 4pz 1.69944 0.02167 -0.005 -0.000 -0.021
5 5 4px 1.80970 0.03001 0.004 -0.000 0.030
5 6 4py 0.14586 0.00470 -0.000 -0.000 0.005
5 7 4pz 0.01478 0.00784 0.001 0.000 -0.008
5 8 4px -0.00280 0.01080 -0.001 0.000 -0.011
5 9 4Pdxy 0.01130 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00232 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00251 -0.000 0.000 0.003
5 12 4Pdxz 0.00864 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00247 0.000 -0.000 0.002
5 Total 7.03089 0.07771 -0.001 0.000 -0.078
6 1 4s 1.87190 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04351 0.00499 -0.000 0.000 0.005
6 3 4py 1.70814 0.00465 0.000 0.004 0.003
6 4 4pz 1.69828 0.02289 0.003 -0.004 -0.022
6 5 4px 1.50150 0.05071 -0.002 -0.000 -0.051
6 6 4py 0.03325 0.00677 0.000 -0.001 -0.007
6 7 4pz 0.01441 0.00768 -0.001 0.001 -0.008
6 8 4px 0.10666 0.00111 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00246 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01156 0.00263 -0.000 0.000 0.003
6 Total 7.03186 0.07900 0.000 -0.000 -0.079
7 1 4s 1.87158 0.01134 0.000 0.000 -0.011
7 2 4s 0.04365 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70761 0.00483 0.000 -0.004 0.003
7 4 4pz 1.69875 0.02220 0.003 0.004 -0.022
7 5 4px 1.49870 0.05111 -0.002 0.000 -0.051
7 6 4py 0.03331 0.00684 0.000 0.001 -0.007
7 7 4pz 0.01460 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10812 0.00108 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00891 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00262 -0.000 -0.000 0.003
7 Total 7.03072 0.07862 0.000 0.000 -0.079
8 1 4s 1.87194 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04348 0.00499 0.000 -0.000 0.005
8 3 4py 1.39810 0.07795 0.000 0.000 -0.078
8 4 4pz 1.69901 0.02264 -0.005 -0.000 -0.022
8 5 4px 1.81137 0.02965 0.004 -0.000 0.029
8 6 4py 0.14330 0.00504 -0.000 -0.000 0.005
8 7 4pz 0.01412 0.00770 0.001 0.000 -0.008
8 8 4px -0.00366 0.01070 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00268 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01201 0.00245 -0.000 0.000 0.002
8 12 4Pdxz 0.00858 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01263 0.00240 0.000 -0.000 0.002
8 Total 7.03187 0.07930 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 143
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453970 0.000000 0.000000
-3.226985 5.589302 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453970 6.453970 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.1757
<dSpData1D:S at geom step 143
<sparsity:sparsity for geom step 143
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 144
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 143
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00106 -0.00103 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.462 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202176 -3933.201828 -3933.201828 0.000208 -4.711366 0.001830
spin moment: {S} , |S| = { -0.00106 -0.00103 6.00345 } 6.00345
scf: 2 -3933.201794 -3933.201821 -3933.201821 0.000276 -4.711890 0.011731
spin moment: {S} , |S| = { -0.00107 -0.00102 6.00345 } 6.00345
scf: 3 -3933.201839 -3933.201829 -3933.201829 0.000254 -4.711368 0.000314
spin moment: {S} , |S| = { -0.00106 -0.00102 6.00345 } 6.00345
scf: 4 -3933.201829 -3933.201829 -3933.201829 0.000007 -4.711368 0.000096
spin moment: {S} , |S| = { -0.00106 -0.00102 6.00345 } 6.00345
scf: 5 -3933.201829 -3933.201829 -3933.201829 0.000003 -4.711368 0.000048
spin moment: {S} , |S| = { -0.00107 -0.00102 6.00345 } 6.00345
scf: 6 -3933.201829 -3933.201829 -3933.201829 0.000003 -4.711368 0.000029
spin moment: {S} , |S| = { -0.00107 -0.00102 6.00345 } 6.00345
scf: 7 -3933.201829 -3933.201829 -3933.201829 0.000001 -4.711368 0.000022
spin moment: {S} , |S| = { -0.00107 -0.00102 6.00345 } 6.00345
scf: 8 -3933.201829 -3933.201829 -3933.201829 0.000002 -4.711368 0.000008
spin moment: {S} , |S| = { -0.00107 -0.00102 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000024829
max |H_out - H_in| (eV) : 0.0000077115
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2018
spin moment: {S} , |S| = { -0.00107 -0.00102 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.022878 -0.006651 -0.003468
2 -0.000357 -0.011307 0.041293
3 0.017007 0.017057 -0.000758
4 -0.012798 0.005031 -0.016229
5 -0.006329 -0.007003 -0.014308
6 -0.016659 -0.009942 -0.013401
7 0.000463 -0.001791 0.000446
8 -0.003345 0.013285 -0.012792
----------------------------------------
Tot 0.000859 -0.001320 -0.019217
----------------------------------------
Max 0.041293
Res 0.013920 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.041293 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.07 -0.08 0.03 0.04 0.10
(Free)E + p*V (eV/cell) -3933.1850
Target enthalpy (eV/cell) -3933.2018
siesta: Stress tensor (static) (eV/Ang**3):
-0.000044 0.000064 0.000025
0.000064 0.000045 0.000017
0.000025 0.000017 -0.000049
siesta: Pressure (static): 0.02497359 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000044 0.000064 0.000025
0.000064 0.000045 0.000017
0.000025 0.000017 -0.000049
siesta: Pressure (total): 0.02497359 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26087 0.03205 -0.000 -0.000 0.032
1 2 4s 0.84779 0.04272 -0.000 -0.000 0.043
1 3 4py 0.21182 0.03218 -0.000 -0.000 0.032
1 4 4pz 0.21811 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21171 0.03211 -0.000 -0.000 0.032
1 6 3dxy 1.11937 0.68320 0.008 -0.000 0.683
1 7 3dyz 1.01993 0.40980 -0.009 -0.000 0.410
1 8 3dz2 1.19325 0.93745 -0.000 -0.000 0.937
1 9 3dxz 1.01959 0.40960 0.009 -0.000 0.410
1 10 3dx2-y2 1.11905 0.68288 -0.008 -0.000 0.683
1 11 3dxy -0.15824 0.01819 -0.004 -0.000 -0.018
1 12 3dyz -0.18242 0.00555 0.004 -0.000 0.004
1 13 3dz2 -0.11331 0.02325 0.000 0.000 -0.023
1 14 3dxz -0.18176 0.00571 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15794 0.01807 0.004 0.000 -0.018
1 Total 5.90610 3.23670 -0.001 -0.001 3.237
2 1 4s -0.26047 0.03204 0.000 0.000 0.032
2 2 4s 0.84721 0.04278 -0.000 -0.000 0.043
2 3 4py 0.21181 0.03215 -0.000 0.000 0.032
2 4 4pz 0.21813 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21181 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11929 0.68310 0.008 -0.000 0.683
2 7 3dyz 1.01973 0.40980 -0.009 0.000 0.410
2 8 3dz2 1.19296 0.93738 -0.000 -0.000 0.937
2 9 3dxz 1.01969 0.40988 0.009 -0.000 0.410
2 10 3dx2-y2 1.11892 0.68299 -0.008 -0.000 0.683
2 11 3dxy -0.15805 0.01801 -0.004 0.000 -0.018
2 12 3dyz -0.18213 0.00558 0.004 -0.000 0.004
2 13 3dz2 -0.11308 0.02311 -0.000 0.000 -0.023
2 14 3dxz -0.18198 0.00569 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15800 0.01815 0.004 0.000 -0.018
2 Total 5.90585 3.23726 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81194 6.47396 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87184 0.01137 0.000 -0.000 -0.011
3 2 4s 0.04348 0.00501 -0.000 0.000 0.005
3 3 4py 1.70636 0.00443 0.000 0.004 0.002
3 4 4pz 1.70068 0.02168 0.003 -0.004 -0.021
3 5 4px 1.50033 0.05065 -0.002 -0.000 -0.051
3 6 4py 0.03378 0.00673 0.000 -0.001 -0.007
3 7 4pz 0.01403 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10743 0.00109 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01154 0.00266 -0.000 0.000 0.003
3 Total 7.03211 0.07814 0.000 -0.000 -0.078
4 1 4s 1.87150 0.01137 0.000 0.000 -0.011
4 2 4s 0.04364 0.00501 -0.000 -0.000 0.005
4 3 4py 1.70527 0.00476 0.000 -0.004 0.003
4 4 4pz 1.70042 0.02128 0.003 0.004 -0.021
4 5 4px 1.49766 0.05103 -0.002 0.000 -0.051
4 6 4py 0.03437 0.00693 0.000 0.001 -0.007
4 7 4pz 0.01450 0.00786 -0.001 -0.001 -0.008
4 8 4px 0.10885 0.00107 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00254 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00951 0.00205 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01167 0.00267 -0.000 -0.000 0.003
4 Total 7.03069 0.07778 0.000 0.000 -0.078
5 1 4s 1.87162 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04357 0.00500 0.000 -0.000 0.005
5 3 4py 1.39419 0.07735 0.000 0.000 -0.077
5 4 4pz 1.69941 0.02166 -0.005 -0.000 -0.021
5 5 4px 1.80966 0.03001 0.004 -0.000 0.030
5 6 4py 0.14590 0.00469 -0.000 -0.000 0.005
5 7 4pz 0.01480 0.00785 0.001 0.000 -0.008
5 8 4px -0.00278 0.01081 -0.001 0.000 -0.011
5 9 4Pdxy 0.01130 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00233 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00251 -0.000 0.000 0.003
5 12 4Pdxz 0.00864 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00247 0.000 -0.000 0.002
5 Total 7.03084 0.07770 -0.001 0.000 -0.078
6 1 4s 1.87189 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04351 0.00499 -0.000 0.000 0.005
6 3 4py 1.70814 0.00465 0.000 0.004 0.003
6 4 4pz 1.69828 0.02285 0.003 -0.004 -0.022
6 5 4px 1.50137 0.05069 -0.002 -0.000 -0.051
6 6 4py 0.03324 0.00677 0.000 -0.001 -0.007
6 7 4pz 0.01443 0.00769 -0.001 0.001 -0.008
6 8 4px 0.10674 0.00110 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01156 0.00263 -0.000 0.000 0.003
6 Total 7.03182 0.07896 0.000 -0.000 -0.079
7 1 4s 1.87157 0.01135 0.000 0.000 -0.011
7 2 4s 0.04365 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70753 0.00481 0.000 -0.004 0.003
7 4 4pz 1.69884 0.02220 0.003 0.004 -0.022
7 5 4px 1.49881 0.05112 -0.002 0.000 -0.051
7 6 4py 0.03333 0.00684 0.000 0.001 -0.007
7 7 4pz 0.01455 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10806 0.00109 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00891 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00262 -0.000 -0.000 0.003
7 Total 7.03075 0.07864 0.000 0.000 -0.079
8 1 4s 1.87194 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04348 0.00499 0.000 -0.000 0.005
8 3 4py 1.39804 0.07795 0.000 0.000 -0.078
8 4 4pz 1.69890 0.02268 -0.005 -0.000 -0.022
8 5 4px 1.81143 0.02969 0.004 -0.000 0.029
8 6 4py 0.14334 0.00503 -0.000 -0.000 0.005
8 7 4pz 0.01416 0.00770 0.001 0.000 -0.008
8 8 4px -0.00366 0.01071 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00268 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01201 0.00246 -0.000 0.000 0.002
8 12 4Pdxz 0.00858 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01263 0.00240 0.000 -0.000 0.002
8 Total 7.03185 0.07930 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 144
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454115 0.000000 0.000000
-3.227058 5.589428 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454115 6.454115 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.2245
<dSpData1D:S at geom step 144
<sparsity:sparsity for geom step 144
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 145
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 144
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00107 -0.00102 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.397 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202205 -3933.201860 -3933.201860 0.000208 -4.711390 0.001828
spin moment: {S} , |S| = { -0.00108 -0.00102 6.00345 } 6.00345
scf: 2 -3933.201825 -3933.201852 -3933.201852 0.000275 -4.711914 0.011720
spin moment: {S} , |S| = { -0.00108 -0.00101 6.00345 } 6.00346
scf: 3 -3933.201870 -3933.201860 -3933.201860 0.000253 -4.711391 0.000315
spin moment: {S} , |S| = { -0.00108 -0.00101 6.00345 } 6.00345
scf: 4 -3933.201860 -3933.201860 -3933.201860 0.000007 -4.711391 0.000096
spin moment: {S} , |S| = { -0.00108 -0.00101 6.00345 } 6.00345
scf: 5 -3933.201860 -3933.201860 -3933.201860 0.000003 -4.711391 0.000048
spin moment: {S} , |S| = { -0.00108 -0.00101 6.00345 } 6.00345
scf: 6 -3933.201860 -3933.201860 -3933.201860 0.000003 -4.711391 0.000028
spin moment: {S} , |S| = { -0.00109 -0.00101 6.00345 } 6.00345
scf: 7 -3933.201860 -3933.201860 -3933.201860 0.000001 -4.711391 0.000022
spin moment: {S} , |S| = { -0.00109 -0.00101 6.00345 } 6.00345
scf: 8 -3933.201860 -3933.201860 -3933.201860 0.000002 -4.711391 0.000008
spin moment: {S} , |S| = { -0.00109 -0.00101 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000024770
max |H_out - H_in| (eV) : 0.0000077121
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2019
spin moment: {S} , |S| = { -0.00109 -0.00101 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.022826 -0.006374 -0.000050
2 0.000707 -0.012303 0.039579
3 0.018296 0.017699 -0.000022
4 -0.011800 0.003946 -0.015968
5 -0.006730 -0.006750 -0.014906
6 -0.018179 -0.011128 -0.013001
7 0.001433 -0.002774 0.000782
8 -0.002484 0.014516 -0.012741
----------------------------------------
Tot 0.004069 -0.003167 -0.016328
----------------------------------------
Max 0.039579
Res 0.013940 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.039579 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.08 -0.08 0.03 0.04 0.10
(Free)E + p*V (eV/cell) -3933.1857
Target enthalpy (eV/cell) -3933.2019
siesta: Stress tensor (static) (eV/Ang**3):
-0.000043 0.000063 0.000027
0.000063 0.000048 0.000018
0.000027 0.000018 -0.000050
siesta: Pressure (static): 0.02391768 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000043 0.000063 0.000027
0.000063 0.000048 0.000018
0.000027 0.000018 -0.000050
siesta: Pressure (total): 0.02391768 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26073 0.03204 -0.000 -0.000 0.032
1 2 4s 0.84761 0.04274 -0.000 -0.000 0.043
1 3 4py 0.21183 0.03218 -0.000 -0.000 0.032
1 4 4pz 0.21812 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21173 0.03211 -0.000 -0.000 0.032
1 6 3dxy 1.11935 0.68320 0.008 -0.000 0.683
1 7 3dyz 1.01994 0.40984 -0.009 -0.000 0.410
1 8 3dz2 1.19317 0.93743 -0.000 -0.000 0.937
1 9 3dxz 1.01956 0.40963 0.009 -0.000 0.410
1 10 3dx2-y2 1.11901 0.68288 -0.008 -0.000 0.683
1 11 3dxy -0.15821 0.01817 -0.004 -0.000 -0.018
1 12 3dyz -0.18243 0.00554 0.004 -0.000 0.004
1 13 3dz2 -0.11325 0.02321 0.000 0.000 -0.023
1 14 3dxz -0.18173 0.00572 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15792 0.01806 0.004 0.000 -0.018
1 Total 5.90605 3.23683 -0.001 -0.001 3.237
2 1 4s -0.26051 0.03204 -0.000 0.000 0.032
2 2 4s 0.84730 0.04277 -0.000 -0.000 0.043
2 3 4py 0.21179 0.03215 -0.000 0.000 0.032
2 4 4pz 0.21812 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21181 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11932 0.68312 0.008 -0.000 0.683
2 7 3dyz 1.01972 0.40976 -0.009 0.000 0.410
2 8 3dz2 1.19301 0.93739 -0.000 -0.000 0.937
2 9 3dxz 1.01971 0.40986 0.009 -0.000 0.410
2 10 3dx2-y2 1.11892 0.68296 -0.008 -0.000 0.683
2 11 3dxy -0.15807 0.01802 -0.004 0.000 -0.018
2 12 3dyz -0.18215 0.00557 0.004 -0.000 0.004
2 13 3dz2 -0.11312 0.02313 -0.000 0.000 -0.023
2 14 3dxz -0.18197 0.00569 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15799 0.01815 0.004 0.000 -0.018
2 Total 5.90590 3.23714 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81195 6.47397 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87184 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04348 0.00501 -0.000 0.000 0.005
3 3 4py 1.70649 0.00444 0.000 0.004 0.002
3 4 4pz 1.70059 0.02170 0.003 -0.004 -0.021
3 5 4px 1.50027 0.05064 -0.002 -0.000 -0.051
3 6 4py 0.03372 0.00672 0.000 -0.001 -0.007
3 7 4pz 0.01406 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10748 0.00108 0.001 -0.000 0.001
3 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00889 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01154 0.00266 -0.000 0.000 0.003
3 Total 7.03213 0.07812 0.000 -0.000 -0.078
4 1 4s 1.87150 0.01137 0.000 0.000 -0.011
4 2 4s 0.04365 0.00501 -0.000 -0.000 0.005
4 3 4py 1.70526 0.00472 0.000 -0.004 0.003
4 4 4pz 1.70054 0.02130 0.003 0.004 -0.021
4 5 4px 1.49777 0.05102 -0.002 0.000 -0.051
4 6 4py 0.03435 0.00692 0.000 0.001 -0.007
4 7 4pz 0.01444 0.00785 -0.001 -0.001 -0.008
4 8 4px 0.10878 0.00108 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00950 0.00204 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01166 0.00267 -0.000 -0.000 0.003
4 Total 7.03074 0.07784 0.000 0.000 -0.078
5 1 4s 1.87162 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04357 0.00500 0.000 -0.000 0.005
5 3 4py 1.39413 0.07734 0.000 0.000 -0.077
5 4 4pz 1.69937 0.02164 -0.005 -0.000 -0.021
5 5 4px 1.80961 0.03001 0.004 -0.000 0.030
5 6 4py 0.14594 0.00468 -0.000 -0.000 0.005
5 7 4pz 0.01483 0.00785 0.001 0.000 -0.008
5 8 4px -0.00276 0.01081 -0.001 0.000 -0.011
5 9 4Pdxy 0.01130 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00233 -0.000 -0.000 0.002
5 11 4Pdz2 0.01208 0.00251 -0.000 0.000 0.003
5 12 4Pdxz 0.00864 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00247 0.000 -0.000 0.002
5 Total 7.03079 0.07768 -0.001 0.000 -0.078
6 1 4s 1.87187 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04352 0.00499 -0.000 0.000 0.005
6 3 4py 1.70814 0.00466 0.000 0.004 0.003
6 4 4pz 1.69828 0.02282 0.003 -0.004 -0.022
6 5 4px 1.50125 0.05068 -0.002 -0.000 -0.051
6 6 4py 0.03323 0.00676 0.000 -0.001 -0.007
6 7 4pz 0.01445 0.00769 -0.001 0.001 -0.008
6 8 4px 0.10681 0.00109 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01156 0.00263 -0.000 0.000 0.003
6 Total 7.03178 0.07892 0.000 -0.000 -0.079
7 1 4s 1.87156 0.01135 0.000 0.000 -0.011
7 2 4s 0.04366 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70744 0.00480 0.000 -0.004 0.003
7 4 4pz 1.69894 0.02221 0.003 0.004 -0.022
7 5 4px 1.49891 0.05112 -0.002 0.000 -0.051
7 6 4py 0.03336 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01451 0.00777 -0.001 -0.001 -0.008
7 8 4px 0.10800 0.00110 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00891 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00262 -0.000 -0.000 0.003
7 Total 7.03077 0.07867 0.000 0.000 -0.079
8 1 4s 1.87194 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04348 0.00499 0.000 -0.000 0.005
8 3 4py 1.39798 0.07794 0.000 0.000 -0.078
8 4 4pz 1.69880 0.02271 -0.005 -0.000 -0.022
8 5 4px 1.81148 0.02973 0.004 -0.000 0.029
8 6 4py 0.14338 0.00503 -0.000 -0.000 0.005
8 7 4pz 0.01420 0.00770 0.001 0.000 -0.008
8 8 4px -0.00366 0.01071 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01201 0.00246 -0.000 0.000 0.002
8 12 4Pdxz 0.00858 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01263 0.00240 0.000 -0.000 0.002
8 Total 7.03183 0.07930 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 145
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454261 0.000000 0.000000
-3.227130 5.589554 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454261 6.454261 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.2733
<dSpData1D:S at geom step 145
<sparsity:sparsity for geom step 145
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 146
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 145
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00109 -0.00101 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.331 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202229 -3933.201886 -3933.201886 0.000207 -4.711931 0.001825
spin moment: {S} , |S| = { -0.00110 -0.00101 6.00345 } 6.00345
scf: 2 -3933.201851 -3933.201878 -3933.201878 0.000275 -4.711947 0.011707
spin moment: {S} , |S| = { -0.00110 -0.00100 6.00346 } 6.00346
scf: 3 -3933.201895 -3933.201886 -3933.201886 0.000253 -4.711933 0.000315
spin moment: {S} , |S| = { -0.00110 -0.00100 6.00345 } 6.00345
scf: 4 -3933.201886 -3933.201886 -3933.201886 0.000007 -4.711932 0.000096
spin moment: {S} , |S| = { -0.00110 -0.00100 6.00345 } 6.00345
scf: 5 -3933.201886 -3933.201886 -3933.201886 0.000003 -4.711933 0.000047
spin moment: {S} , |S| = { -0.00110 -0.00100 6.00345 } 6.00345
scf: 6 -3933.201886 -3933.201886 -3933.201886 0.000003 -4.711932 0.000028
spin moment: {S} , |S| = { -0.00110 -0.00100 6.00345 } 6.00345
scf: 7 -3933.201886 -3933.201886 -3933.201886 0.000001 -4.711932 0.000022
spin moment: {S} , |S| = { -0.00111 -0.00100 6.00345 } 6.00345
scf: 8 -3933.201886 -3933.201886 -3933.201886 0.000002 -4.711932 0.000008
spin moment: {S} , |S| = { -0.00111 -0.00100 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000024668
max |H_out - H_in| (eV) : 0.0000077200
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2019
spin moment: {S} , |S| = { -0.00111 -0.00100 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.022615 -0.005985 0.003226
2 0.001857 -0.013332 0.037865
3 0.019585 0.018336 0.000705
4 -0.010802 0.002864 -0.015710
5 -0.007132 -0.006495 -0.015505
6 -0.019703 -0.012318 -0.012602
7 0.002399 -0.003754 0.001116
8 -0.001622 0.015746 -0.012684
----------------------------------------
Tot 0.007197 -0.004936 -0.013589
----------------------------------------
Max 0.037865
Res 0.014038 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.037865 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.08 -0.08 0.03 0.05 0.10
(Free)E + p*V (eV/cell) -3933.1865
Target enthalpy (eV/cell) -3933.2019
siesta: Stress tensor (static) (eV/Ang**3):
-0.000043 0.000062 0.000029
0.000062 0.000051 0.000019
0.000029 0.000019 -0.000051
siesta: Pressure (static): 0.02277426 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000043 0.000062 0.000029
0.000062 0.000051 0.000019
0.000029 0.000019 -0.000051
siesta: Pressure (total): 0.02277426 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26059 0.03204 -0.000 -0.000 0.032
1 2 4s 0.84744 0.04276 -0.000 -0.000 0.043
1 3 4py 0.21184 0.03218 -0.000 -0.000 0.032
1 4 4pz 0.21812 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21174 0.03211 -0.000 -0.000 0.032
1 6 3dxy 1.11933 0.68319 0.008 -0.000 0.683
1 7 3dyz 1.01995 0.40987 -0.009 -0.000 0.410
1 8 3dz2 1.19309 0.93741 -0.000 -0.000 0.937
1 9 3dxz 1.01953 0.40966 0.009 -0.000 0.410
1 10 3dx2-y2 1.11897 0.68287 -0.008 -0.000 0.683
1 11 3dxy -0.15819 0.01814 -0.004 -0.000 -0.018
1 12 3dyz -0.18244 0.00553 0.004 -0.000 0.004
1 13 3dz2 -0.11319 0.02317 0.000 0.000 -0.023
1 14 3dxz -0.18169 0.00574 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15789 0.01805 0.004 0.000 -0.018
1 Total 5.90599 3.23697 -0.001 -0.001 3.237
2 1 4s -0.26055 0.03203 -0.000 0.000 0.032
2 2 4s 0.84738 0.04277 -0.000 -0.000 0.043
2 3 4py 0.21178 0.03215 -0.000 0.000 0.032
2 4 4pz 0.21812 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21181 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11936 0.68313 0.008 -0.000 0.683
2 7 3dyz 1.01972 0.40973 -0.009 0.000 0.410
2 8 3dz2 1.19307 0.93741 -0.000 -0.000 0.937
2 9 3dxz 1.01974 0.40983 0.009 0.000 0.410
2 10 3dx2-y2 1.11891 0.68293 -0.008 -0.000 0.683
2 11 3dxy -0.15809 0.01803 -0.004 0.000 -0.018
2 12 3dyz -0.18216 0.00557 0.004 -0.000 0.004
2 13 3dz2 -0.11317 0.02316 0.000 0.000 -0.023
2 14 3dxz -0.18195 0.00570 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15799 0.01816 0.004 0.000 -0.018
2 Total 5.90596 3.23702 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81195 6.47399 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87185 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04348 0.00501 -0.000 0.000 0.005
3 3 4py 1.70663 0.00445 0.000 0.004 0.002
3 4 4pz 1.70050 0.02173 0.003 -0.004 -0.021
3 5 4px 1.50021 0.05062 -0.002 -0.000 -0.051
3 6 4py 0.03367 0.00672 0.000 -0.001 -0.007
3 7 4pz 0.01409 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10754 0.00107 0.001 -0.000 0.001
3 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00889 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01154 0.00266 -0.000 0.000 0.003
3 Total 7.03215 0.07811 0.000 -0.000 -0.078
4 1 4s 1.87150 0.01138 0.000 0.000 -0.011
4 2 4s 0.04365 0.00501 -0.000 -0.000 0.005
4 3 4py 1.70526 0.00469 0.000 -0.004 0.003
4 4 4pz 1.70066 0.02132 0.003 0.004 -0.021
4 5 4px 1.49789 0.05102 -0.002 0.000 -0.051
4 6 4py 0.03432 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01437 0.00784 -0.001 -0.001 -0.008
4 8 4px 0.10871 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00950 0.00204 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01166 0.00267 -0.000 -0.000 0.003
4 Total 7.03080 0.07790 0.000 0.000 -0.078
5 1 4s 1.87161 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04357 0.00500 0.000 -0.000 0.005
5 3 4py 1.39407 0.07733 0.000 0.000 -0.077
5 4 4pz 1.69934 0.02163 -0.005 -0.000 -0.021
5 5 4px 1.80957 0.03001 0.004 -0.000 0.030
5 6 4py 0.14599 0.00468 -0.000 -0.000 0.005
5 7 4pz 0.01485 0.00785 0.001 0.000 -0.008
5 8 4px -0.00274 0.01082 -0.001 0.000 -0.011
5 9 4Pdxy 0.01131 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00233 -0.000 -0.000 0.002
5 11 4Pdz2 0.01208 0.00251 -0.000 0.000 0.003
5 12 4Pdxz 0.00864 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00248 0.000 -0.000 0.002
5 Total 7.03074 0.07766 -0.001 0.000 -0.078
6 1 4s 1.87186 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00499 -0.000 0.000 0.005
6 3 4py 1.70814 0.00466 0.000 0.004 0.003
6 4 4pz 1.69828 0.02278 0.003 -0.004 -0.022
6 5 4px 1.50112 0.05067 -0.002 -0.000 -0.051
6 6 4py 0.03323 0.00676 0.000 -0.001 -0.007
6 7 4pz 0.01447 0.00770 -0.001 0.001 -0.008
6 8 4px 0.10689 0.00108 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00247 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01156 0.00263 -0.000 0.000 0.003
6 Total 7.03174 0.07888 0.000 -0.000 -0.079
7 1 4s 1.87155 0.01135 0.000 0.000 -0.011
7 2 4s 0.04366 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70736 0.00478 0.000 -0.004 0.003
7 4 4pz 1.69903 0.02222 0.003 0.004 -0.022
7 5 4px 1.49901 0.05112 -0.002 0.000 -0.051
7 6 4py 0.03339 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01446 0.00777 -0.001 -0.001 -0.008
7 8 4px 0.10794 0.00111 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00891 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 -0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00263 -0.000 -0.000 0.003
7 Total 7.03080 0.07869 0.000 0.000 -0.079
8 1 4s 1.87194 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04349 0.00498 0.000 0.000 0.005
8 3 4py 1.39792 0.07793 0.000 0.000 -0.078
8 4 4pz 1.69869 0.02274 -0.005 -0.000 -0.022
8 5 4px 1.81154 0.02977 0.004 -0.000 0.029
8 6 4py 0.14342 0.00502 -0.000 -0.000 0.005
8 7 4pz 0.01424 0.00770 0.001 0.000 -0.008
8 8 4px -0.00365 0.01072 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00246 -0.000 0.000 0.002
8 12 4Pdxz 0.00858 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01263 0.00240 0.000 -0.000 0.002
8 Total 7.03181 0.07929 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 146
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454407 0.000000 0.000000
-3.227203 5.589680 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454407 6.454407 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.3221
<dSpData1D:S at geom step 146
<sparsity:sparsity for geom step 146
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 147
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 146
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00111 -0.00100 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.266 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202246 -3933.201905 -3933.201905 0.000207 -4.711976 0.001823
spin moment: {S} , |S| = { -0.00111 -0.00100 6.00345 } 6.00346
scf: 2 -3933.201871 -3933.201898 -3933.201898 0.000274 -4.711992 0.011694
spin moment: {S} , |S| = { -0.00112 -0.00099 6.00346 } 6.00346
scf: 3 -3933.201915 -3933.201906 -3933.201906 0.000253 -4.711977 0.000315
spin moment: {S} , |S| = { -0.00112 -0.00100 6.00345 } 6.00346
scf: 4 -3933.201906 -3933.201906 -3933.201906 0.000007 -4.711977 0.000097
spin moment: {S} , |S| = { -0.00112 -0.00100 6.00345 } 6.00346
scf: 5 -3933.201906 -3933.201906 -3933.201906 0.000003 -4.711977 0.000047
spin moment: {S} , |S| = { -0.00112 -0.00099 6.00345 } 6.00346
scf: 6 -3933.201906 -3933.201906 -3933.201906 0.000003 -4.711977 0.000028
spin moment: {S} , |S| = { -0.00112 -0.00099 6.00345 } 6.00346
scf: 7 -3933.201906 -3933.201906 -3933.201906 0.000001 -4.711977 0.000022
spin moment: {S} , |S| = { -0.00112 -0.00099 6.00345 } 6.00346
scf: 8 -3933.201906 -3933.201906 -3933.201906 0.000002 -4.711977 0.000008
spin moment: {S} , |S| = { -0.00113 -0.00099 6.00345 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000024596
max |H_out - H_in| (eV) : 0.0000077208
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2019
spin moment: {S} , |S| = { -0.00113 -0.00099 6.00345 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.021940 -0.005293 0.007378
2 0.003074 -0.014358 0.036147
3 0.020876 0.018972 0.001428
4 -0.009800 0.001778 -0.015452
5 -0.007531 -0.006242 -0.016104
6 -0.021228 -0.013502 -0.012199
7 0.003366 -0.004736 0.001454
8 -0.000761 0.016977 -0.012630
----------------------------------------
Tot 0.009937 -0.006405 -0.009978
----------------------------------------
Max 0.036147
Res 0.014205 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.036147 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.09 -0.08 0.03 0.05 0.10
(Free)E + p*V (eV/cell) -3933.1872
Target enthalpy (eV/cell) -3933.2019
siesta: Stress tensor (static) (eV/Ang**3):
-0.000043 0.000061 0.000031
0.000061 0.000054 0.000020
0.000031 0.000020 -0.000052
siesta: Pressure (static): 0.02170499 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000043 0.000061 0.000031
0.000061 0.000054 0.000020
0.000031 0.000020 -0.000052
siesta: Pressure (total): 0.02170499 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26045 0.03203 -0.000 -0.000 0.032
1 2 4s 0.84726 0.04278 -0.000 -0.000 0.043
1 3 4py 0.21184 0.03219 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21176 0.03211 -0.000 -0.000 0.032
1 6 3dxy 1.11931 0.68319 0.008 -0.000 0.683
1 7 3dyz 1.01995 0.40991 -0.009 -0.000 0.410
1 8 3dz2 1.19301 0.93740 -0.000 -0.000 0.937
1 9 3dxz 1.01950 0.40969 0.009 -0.000 0.410
1 10 3dx2-y2 1.11893 0.68286 -0.008 -0.000 0.683
1 11 3dxy -0.15817 0.01812 -0.004 -0.000 -0.018
1 12 3dyz -0.18245 0.00552 0.004 -0.000 0.004
1 13 3dz2 -0.11313 0.02314 0.000 0.000 -0.023
1 14 3dxz -0.18166 0.00575 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15787 0.01804 0.004 0.000 -0.018
1 Total 5.90594 3.23710 -0.001 -0.001 3.237
2 1 4s -0.26060 0.03203 -0.000 0.000 0.032
2 2 4s 0.84747 0.04276 -0.000 -0.000 0.043
2 3 4py 0.21176 0.03215 -0.000 0.000 0.032
2 4 4pz 0.21811 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21180 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11940 0.68315 0.008 -0.000 0.683
2 7 3dyz 1.01971 0.40970 -0.009 0.000 0.410
2 8 3dz2 1.19312 0.93742 -0.000 -0.000 0.937
2 9 3dxz 1.01976 0.40981 0.009 0.000 0.410
2 10 3dx2-y2 1.11891 0.68290 -0.008 -0.000 0.683
2 11 3dxy -0.15811 0.01804 -0.004 0.000 -0.018
2 12 3dyz -0.18218 0.00556 0.004 -0.000 0.004
2 13 3dz2 -0.11322 0.02319 0.000 0.000 -0.023
2 14 3dxz -0.18194 0.00571 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15799 0.01816 0.004 0.000 -0.018
2 Total 5.90602 3.23690 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81196 6.47400 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87185 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04348 0.00501 -0.000 0.000 0.005
3 3 4py 1.70676 0.00446 0.000 0.004 0.002
3 4 4pz 1.70042 0.02175 0.003 -0.004 -0.021
3 5 4px 1.50015 0.05060 -0.002 -0.000 -0.051
3 6 4py 0.03361 0.00671 0.000 -0.001 -0.007
3 7 4pz 0.01412 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10759 0.00106 0.001 -0.000 0.001
3 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00889 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01154 0.00266 -0.000 0.000 0.003
3 Total 7.03217 0.07809 0.000 -0.000 -0.078
4 1 4s 1.87150 0.01138 0.000 0.000 -0.011
4 2 4s 0.04365 0.00501 -0.000 -0.000 0.005
4 3 4py 1.70526 0.00465 0.000 -0.004 0.003
4 4 4pz 1.70079 0.02134 0.003 0.004 -0.021
4 5 4px 1.49800 0.05102 -0.002 0.000 -0.051
4 6 4py 0.03429 0.00688 0.000 0.001 -0.007
4 7 4pz 0.01430 0.00783 -0.001 -0.001 -0.008
4 8 4px 0.10864 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00204 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01165 0.00267 -0.000 -0.000 0.003
4 Total 7.03086 0.07797 0.000 0.000 -0.078
5 1 4s 1.87160 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00500 0.000 -0.000 0.005
5 3 4py 1.39401 0.07731 0.000 0.000 -0.077
5 4 4pz 1.69931 0.02162 -0.005 -0.000 -0.021
5 5 4px 1.80953 0.03001 0.004 -0.000 0.030
5 6 4py 0.14603 0.00467 -0.000 -0.000 0.005
5 7 4pz 0.01487 0.00786 0.001 0.000 -0.008
5 8 4px -0.00272 0.01082 -0.001 0.000 -0.011
5 9 4Pdxy 0.01131 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00233 -0.000 -0.000 0.002
5 11 4Pdz2 0.01208 0.00251 -0.000 0.000 0.003
5 12 4Pdxz 0.00865 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00248 0.000 -0.000 0.002
5 Total 7.03069 0.07765 -0.001 0.000 -0.078
6 1 4s 1.87184 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00499 -0.000 0.000 0.005
6 3 4py 1.70813 0.00466 0.000 0.004 0.003
6 4 4pz 1.69828 0.02274 0.003 -0.004 -0.022
6 5 4px 1.50099 0.05066 -0.002 -0.000 -0.051
6 6 4py 0.03322 0.00675 0.000 -0.001 -0.007
6 7 4pz 0.01449 0.00770 -0.001 0.001 -0.008
6 8 4px 0.10696 0.00107 0.000 -0.000 0.001
6 9 4Pdxy 0.01233 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01156 0.00263 -0.000 0.000 0.003
6 Total 7.03170 0.07884 0.000 -0.000 -0.079
7 1 4s 1.87153 0.01135 0.000 0.000 -0.011
7 2 4s 0.04366 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70728 0.00477 0.000 -0.004 0.003
7 4 4pz 1.69913 0.02222 0.003 0.004 -0.022
7 5 4px 1.49911 0.05113 -0.002 0.000 -0.051
7 6 4py 0.03341 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01442 0.00776 -0.001 -0.001 -0.008
7 8 4px 0.10788 0.00112 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00891 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00263 -0.000 -0.000 0.003
7 Total 7.03083 0.07872 0.000 0.000 -0.079
8 1 4s 1.87194 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04349 0.00498 0.000 0.000 0.005
8 3 4py 1.39786 0.07793 0.000 0.000 -0.078
8 4 4pz 1.69859 0.02278 -0.005 -0.000 -0.022
8 5 4px 1.81160 0.02981 0.004 -0.000 0.029
8 6 4py 0.14346 0.00501 -0.000 -0.000 0.005
8 7 4pz 0.01428 0.00770 0.001 0.000 -0.008
8 8 4px -0.00365 0.01072 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00246 -0.000 0.000 0.002
8 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01263 0.00240 0.000 -0.000 0.002
8 Total 7.03180 0.07929 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 147
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454552 0.000000 0.000000
-3.227276 5.589806 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454552 6.454552 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.3710
<dSpData1D:S at geom step 147
<sparsity:sparsity for geom step 147
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 148
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 147
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00113 -0.00099 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.200 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202256 -3933.201917 -3933.201917 0.000207 -4.712031 0.001825
spin moment: {S} , |S| = { -0.00113 -0.00099 6.00346 } 6.00346
scf: 2 -3933.201883 -3933.201910 -3933.201910 0.000274 -4.712046 0.011680
spin moment: {S} , |S| = { -0.00114 -0.00099 6.00346 } 6.00346
scf: 3 -3933.201927 -3933.201918 -3933.201918 0.000252 -4.712032 0.000316
spin moment: {S} , |S| = { -0.00114 -0.00099 6.00346 } 6.00346
scf: 4 -3933.201918 -3933.201918 -3933.201918 0.000007 -4.712032 0.000097
spin moment: {S} , |S| = { -0.00114 -0.00099 6.00346 } 6.00346
scf: 5 -3933.201918 -3933.201918 -3933.201918 0.000003 -4.712032 0.000047
spin moment: {S} , |S| = { -0.00114 -0.00099 6.00346 } 6.00346
scf: 6 -3933.201918 -3933.201918 -3933.201918 0.000003 -4.712032 0.000028
spin moment: {S} , |S| = { -0.00114 -0.00099 6.00346 } 6.00346
scf: 7 -3933.201918 -3933.201918 -3933.201918 0.000001 -4.712032 0.000022
spin moment: {S} , |S| = { -0.00114 -0.00099 6.00346 } 6.00346
scf: 8 -3933.201918 -3933.201918 -3933.201918 0.000002 -4.712032 0.000008
spin moment: {S} , |S| = { -0.00115 -0.00099 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000024539
max |H_out - H_in| (eV) : 0.0000077223
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2019
spin moment: {S} , |S| = { -0.00115 -0.00099 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.020844 -0.004383 0.012767
2 0.004311 -0.015371 0.034405
3 0.022166 0.019606 0.002152
4 -0.008802 0.000698 -0.015198
5 -0.007932 -0.005988 -0.016705
6 -0.022754 -0.014688 -0.011794
7 0.004331 -0.005719 0.001796
8 0.000101 0.018209 -0.012578
----------------------------------------
Tot 0.012265 -0.007638 -0.005155
----------------------------------------
Max 0.034405
Res 0.014491 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.034405 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.09 -0.08 0.03 0.05 0.10
(Free)E + p*V (eV/cell) -3933.1880
Target enthalpy (eV/cell) -3933.2019
siesta: Stress tensor (static) (eV/Ang**3):
-0.000042 0.000060 0.000033
0.000060 0.000057 0.000021
0.000033 0.000021 -0.000053
siesta: Pressure (static): 0.02064092 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000042 0.000060 0.000033
0.000060 0.000057 0.000021
0.000033 0.000021 -0.000053
siesta: Pressure (total): 0.02064092 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26031 0.03203 -0.000 -0.000 0.032
1 2 4s 0.84709 0.04280 -0.000 -0.000 0.043
1 3 4py 0.21185 0.03219 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21177 0.03211 -0.000 -0.000 0.032
1 6 3dxy 1.11929 0.68318 0.008 -0.000 0.683
1 7 3dyz 1.01996 0.40994 -0.009 -0.000 0.410
1 8 3dz2 1.19293 0.93738 -0.000 -0.000 0.937
1 9 3dxz 1.01946 0.40972 0.009 -0.000 0.410
1 10 3dx2-y2 1.11888 0.68285 -0.008 -0.000 0.683
1 11 3dxy -0.15815 0.01809 -0.004 -0.000 -0.018
1 12 3dyz -0.18247 0.00551 0.004 -0.000 0.004
1 13 3dz2 -0.11306 0.02310 0.000 0.000 -0.023
1 14 3dxz -0.18163 0.00576 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15785 0.01803 0.004 0.000 -0.018
1 Total 5.90589 3.23724 -0.001 -0.001 3.237
2 1 4s -0.26064 0.03203 -0.000 0.000 0.032
2 2 4s 0.84756 0.04275 -0.000 -0.000 0.043
2 3 4py 0.21175 0.03215 -0.000 0.000 0.032
2 4 4pz 0.21811 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21180 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11943 0.68316 0.008 -0.000 0.683
2 7 3dyz 1.01971 0.40966 -0.009 0.000 0.410
2 8 3dz2 1.19318 0.93743 -0.000 -0.000 0.937
2 9 3dxz 1.01979 0.40979 0.009 0.000 0.410
2 10 3dx2-y2 1.11890 0.68288 -0.008 -0.000 0.683
2 11 3dxy -0.15813 0.01806 -0.004 0.000 -0.018
2 12 3dyz -0.18219 0.00555 0.004 -0.000 0.004
2 13 3dz2 -0.11326 0.02322 0.000 0.000 -0.023
2 14 3dxz -0.18193 0.00572 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15799 0.01816 0.004 0.000 -0.018
2 Total 5.90607 3.23678 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81196 6.47401 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87186 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04349 0.00501 -0.000 0.000 0.005
3 3 4py 1.70690 0.00447 0.000 0.004 0.002
3 4 4pz 1.70033 0.02177 0.003 -0.004 -0.021
3 5 4px 1.50009 0.05059 -0.002 -0.000 -0.051
3 6 4py 0.03356 0.00670 0.000 -0.001 -0.007
3 7 4pz 0.01415 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10765 0.00105 0.001 -0.000 0.001
3 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00888 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01153 0.00266 -0.000 0.000 0.003
3 Total 7.03219 0.07808 0.000 -0.000 -0.078
4 1 4s 1.87150 0.01138 0.000 0.000 -0.011
4 2 4s 0.04365 0.00502 -0.000 -0.000 0.005
4 3 4py 1.70525 0.00462 0.000 -0.004 0.002
4 4 4pz 1.70091 0.02135 0.003 0.004 -0.021
4 5 4px 1.49812 0.05102 -0.002 0.000 -0.051
4 6 4py 0.03426 0.00687 0.000 0.001 -0.007
4 7 4pz 0.01423 0.00782 -0.001 -0.001 -0.008
4 8 4px 0.10857 0.00110 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00204 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01165 0.00267 -0.000 -0.000 0.003
4 Total 7.03091 0.07803 0.000 0.000 -0.078
5 1 4s 1.87159 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00500 0.000 -0.000 0.005
5 3 4py 1.39395 0.07730 0.000 0.000 -0.077
5 4 4pz 1.69928 0.02160 -0.005 -0.000 -0.021
5 5 4px 1.80948 0.03001 0.004 -0.000 0.030
5 6 4py 0.14607 0.00466 -0.000 -0.000 0.005
5 7 4pz 0.01490 0.00786 0.001 0.000 -0.008
5 8 4px -0.00270 0.01082 -0.001 0.000 -0.011
5 9 4Pdxy 0.01131 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00233 -0.000 -0.000 0.002
5 11 4Pdz2 0.01208 0.00251 -0.000 0.000 0.003
5 12 4Pdxz 0.00865 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00248 0.000 -0.000 0.002
5 Total 7.03064 0.07763 -0.001 0.000 -0.078
6 1 4s 1.87183 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04354 0.00499 -0.000 0.000 0.005
6 3 4py 1.70813 0.00466 0.000 0.004 0.003
6 4 4pz 1.69828 0.02271 0.003 -0.004 -0.022
6 5 4px 1.50087 0.05064 -0.002 -0.000 -0.051
6 6 4py 0.03322 0.00675 0.000 -0.001 -0.007
6 7 4pz 0.01451 0.00771 -0.001 0.001 -0.008
6 8 4px 0.10704 0.00105 0.000 -0.000 0.001
6 9 4Pdxy 0.01233 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01155 0.00263 -0.000 0.000 0.003
6 Total 7.03166 0.07879 0.000 -0.000 -0.079
7 1 4s 1.87152 0.01136 0.000 0.000 -0.011
7 2 4s 0.04367 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70720 0.00475 0.000 -0.004 0.003
7 4 4pz 1.69922 0.02223 0.003 0.004 -0.022
7 5 4px 1.49922 0.05113 -0.002 0.000 -0.051
7 6 4py 0.03344 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01437 0.00776 -0.001 -0.001 -0.008
7 8 4px 0.10783 0.00114 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00891 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00263 -0.000 -0.000 0.003
7 Total 7.03085 0.07874 0.000 0.000 -0.079
8 1 4s 1.87195 0.01132 -0.000 0.000 -0.011
8 2 4s 0.04349 0.00498 0.000 0.000 0.005
8 3 4py 1.39780 0.07792 0.000 0.000 -0.078
8 4 4pz 1.69848 0.02281 -0.005 -0.000 -0.022
8 5 4px 1.81166 0.02985 0.004 -0.000 0.030
8 6 4py 0.14350 0.00500 -0.000 -0.000 0.005
8 7 4pz 0.01432 0.00770 0.001 0.000 -0.008
8 8 4px -0.00364 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01124 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00246 -0.000 0.000 0.002
8 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01263 0.00240 0.000 -0.000 0.002
8 Total 7.03178 0.07929 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 148
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454698 0.000000 0.000000
-3.227349 5.589932 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454698 6.454698 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.4198
<dSpData1D:S at geom step 148
<sparsity:sparsity for geom step 148
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 149
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 148
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00115 -0.00098 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.135 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202256 -3933.201919 -3933.201919 0.000207 -4.712097 0.001828
spin moment: {S} , |S| = { -0.00115 -0.00098 6.00346 } 6.00346
scf: 2 -3933.201885 -3933.201912 -3933.201912 0.000273 -4.712112 0.011665
spin moment: {S} , |S| = { -0.00116 -0.00098 6.00346 } 6.00346
scf: 3 -3933.201929 -3933.201920 -3933.201920 0.000252 -4.712098 0.000316
spin moment: {S} , |S| = { -0.00116 -0.00098 6.00346 } 6.00346
scf: 4 -3933.201920 -3933.201920 -3933.201920 0.000007 -4.712098 0.000097
spin moment: {S} , |S| = { -0.00116 -0.00098 6.00346 } 6.00346
scf: 5 -3933.201920 -3933.201920 -3933.201920 0.000003 -4.712098 0.000047
spin moment: {S} , |S| = { -0.00116 -0.00098 6.00346 } 6.00346
scf: 6 -3933.201920 -3933.201920 -3933.201920 0.000003 -4.712098 0.000028
spin moment: {S} , |S| = { -0.00116 -0.00098 6.00346 } 6.00346
scf: 7 -3933.201920 -3933.201920 -3933.201920 0.000001 -4.712098 0.000022
spin moment: {S} , |S| = { -0.00116 -0.00098 6.00346 } 6.00346
scf: 8 -3933.201920 -3933.201920 -3933.201920 0.000002 -4.712098 0.000008
spin moment: {S} , |S| = { -0.00117 -0.00098 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000024478
max |H_out - H_in| (eV) : 0.0000077207
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2019
spin moment: {S} , |S| = { -0.00117 -0.00098 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.019056 -0.003077 0.021382
2 0.005536 -0.016369 0.032644
3 0.023458 0.020236 0.002870
4 -0.007802 -0.000387 -0.014943
5 -0.008330 -0.005734 -0.017305
6 -0.024283 -0.015874 -0.011385
7 0.005296 -0.006706 0.002141
8 0.000962 0.019445 -0.012521
----------------------------------------
Tot 0.013893 -0.008465 0.002883
----------------------------------------
Max 0.032644
Res 0.015045 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.032644 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.10 -0.09 0.04 0.06 0.09
(Free)E + p*V (eV/cell) -3933.1888
Target enthalpy (eV/cell) -3933.2019
siesta: Stress tensor (static) (eV/Ang**3):
-0.000042 0.000059 0.000035
0.000059 0.000060 0.000022
0.000035 0.000022 -0.000054
siesta: Pressure (static): 0.01936173 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000042 0.000059 0.000035
0.000059 0.000060 0.000022
0.000035 0.000022 -0.000054
siesta: Pressure (total): 0.01936173 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26017 0.03202 -0.000 -0.000 0.032
1 2 4s 0.84691 0.04282 -0.000 -0.000 0.043
1 3 4py 0.21186 0.03220 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21178 0.03211 -0.000 -0.000 0.032
1 6 3dxy 1.11926 0.68318 0.008 -0.000 0.683
1 7 3dyz 1.01997 0.40997 -0.009 -0.000 0.410
1 8 3dz2 1.19285 0.93736 -0.000 -0.000 0.937
1 9 3dxz 1.01943 0.40975 0.009 -0.000 0.410
1 10 3dx2-y2 1.11884 0.68284 -0.008 -0.000 0.683
1 11 3dxy -0.15813 0.01807 -0.004 -0.000 -0.018
1 12 3dyz -0.18248 0.00550 0.004 -0.000 0.004
1 13 3dz2 -0.11300 0.02306 0.000 0.000 -0.023
1 14 3dxz -0.18159 0.00578 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15783 0.01802 0.004 0.000 -0.018
1 Total 5.90584 3.23737 -0.001 -0.001 3.237
2 1 4s -0.26069 0.03202 -0.000 -0.000 0.032
2 2 4s 0.84765 0.04274 -0.000 -0.000 0.043
2 3 4py 0.21173 0.03215 -0.000 0.000 0.032
2 4 4pz 0.21810 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21180 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11947 0.68317 0.008 -0.000 0.683
2 7 3dyz 1.01971 0.40963 -0.009 0.000 0.410
2 8 3dz2 1.19323 0.93744 -0.000 -0.000 0.937
2 9 3dxz 1.01981 0.40977 0.009 0.000 0.410
2 10 3dx2-y2 1.11890 0.68285 -0.008 -0.000 0.683
2 11 3dxy -0.15815 0.01806 -0.004 0.000 -0.018
2 12 3dyz -0.18221 0.00555 0.004 -0.000 0.004
2 13 3dz2 -0.11331 0.02325 0.000 0.000 -0.023
2 14 3dxz -0.18192 0.00573 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15798 0.01817 0.004 0.000 -0.018
2 Total 5.90613 3.23665 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81197 6.47402 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87186 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04349 0.00501 -0.000 0.000 0.005
3 3 4py 1.70703 0.00448 0.000 0.004 0.002
3 4 4pz 1.70024 0.02180 0.003 -0.004 -0.021
3 5 4px 1.50003 0.05057 -0.002 -0.000 -0.051
3 6 4py 0.03350 0.00669 0.000 -0.001 -0.007
3 7 4pz 0.01418 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10770 0.00104 0.001 -0.000 0.001
3 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00888 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01153 0.00265 -0.000 0.000 0.003
3 Total 7.03221 0.07806 0.000 -0.000 -0.078
4 1 4s 1.87150 0.01138 0.000 0.000 -0.011
4 2 4s 0.04365 0.00502 -0.000 -0.000 0.005
4 3 4py 1.70525 0.00458 0.000 -0.004 0.002
4 4 4pz 1.70103 0.02137 0.003 0.004 -0.021
4 5 4px 1.49824 0.05102 -0.002 0.000 -0.051
4 6 4py 0.03424 0.00685 0.000 0.001 -0.007
4 7 4pz 0.01416 0.00782 -0.001 -0.001 -0.008
4 8 4px 0.10850 0.00111 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00892 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00204 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00266 -0.000 -0.000 0.003
4 Total 7.03097 0.07809 0.000 0.000 -0.078
5 1 4s 1.87158 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00500 0.000 -0.000 0.005
5 3 4py 1.39389 0.07729 0.000 0.000 -0.077
5 4 4pz 1.69925 0.02159 -0.005 -0.000 -0.021
5 5 4px 1.80944 0.03001 0.004 -0.000 0.030
5 6 4py 0.14612 0.00465 -0.000 -0.000 0.005
5 7 4pz 0.01492 0.00787 0.001 0.000 -0.008
5 8 4px -0.00268 0.01083 -0.001 0.000 -0.011
5 9 4Pdxy 0.01131 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00233 -0.000 -0.000 0.002
5 11 4Pdz2 0.01208 0.00251 -0.000 0.000 0.003
5 12 4Pdxz 0.00865 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00248 0.000 -0.000 0.002
5 Total 7.03059 0.07761 -0.001 0.000 -0.078
6 1 4s 1.87181 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04354 0.00499 -0.000 0.000 0.005
6 3 4py 1.70813 0.00466 0.000 0.004 0.003
6 4 4pz 1.69828 0.02267 0.003 -0.004 -0.022
6 5 4px 1.50074 0.05063 -0.002 -0.000 -0.051
6 6 4py 0.03321 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01453 0.00771 -0.001 0.001 -0.008
6 8 4px 0.10711 0.00104 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01155 0.00263 -0.000 0.000 0.003
6 Total 7.03162 0.07875 0.000 -0.000 -0.079
7 1 4s 1.87151 0.01136 0.000 0.000 -0.011
7 2 4s 0.04367 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70712 0.00474 0.000 -0.004 0.003
7 4 4pz 1.69932 0.02224 0.003 0.004 -0.022
7 5 4px 1.49932 0.05113 -0.002 0.000 -0.051
7 6 4py 0.03347 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01433 0.00776 -0.001 -0.001 -0.008
7 8 4px 0.10777 0.00115 0.000 0.000 0.001
7 9 4Pdxy 0.01230 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00891 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00263 -0.000 -0.000 0.003
7 Total 7.03088 0.07877 0.000 0.000 -0.079
8 1 4s 1.87195 0.01132 -0.000 0.000 -0.011
8 2 4s 0.04349 0.00498 0.000 0.000 0.005
8 3 4py 1.39774 0.07791 0.000 0.000 -0.078
8 4 4pz 1.69837 0.02285 -0.005 -0.000 -0.022
8 5 4px 1.81171 0.02989 0.004 -0.000 0.030
8 6 4py 0.14354 0.00499 -0.000 -0.000 0.005
8 7 4pz 0.01435 0.00770 0.001 0.000 -0.008
8 8 4px -0.00364 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00228 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00246 -0.000 0.000 0.002
8 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01263 0.00240 0.000 -0.000 0.002
8 Total 7.03176 0.07929 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 149
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454652 0.000000 0.000000
-3.227326 5.589893 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454652 6.454652 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.4046
<dSpData1D:S at geom step 149
<sparsity:sparsity for geom step 149
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 150
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 149
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00117 -0.00098 6.00345 } 6.00345
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.155 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201816 -3933.201920 -3933.201920 0.000065 -4.711727 0.000568
spin moment: {S} , |S| = { -0.00117 -0.00098 6.00346 } 6.00346
scf: 2 -3933.201921 -3933.201920 -3933.201920 0.000086 -4.711722 0.003657
spin moment: {S} , |S| = { -0.00118 -0.00098 6.00346 } 6.00346
scf: 3 -3933.201918 -3933.201920 -3933.201920 0.000079 -4.711727 0.000098
spin moment: {S} , |S| = { -0.00118 -0.00098 6.00346 } 6.00346
scf: 4 -3933.201920 -3933.201920 -3933.201920 0.000002 -4.711727 0.000030
spin moment: {S} , |S| = { -0.00118 -0.00098 6.00346 } 6.00346
scf: 5 -3933.201920 -3933.201920 -3933.201920 0.000001 -4.711727 0.000014
spin moment: {S} , |S| = { -0.00118 -0.00098 6.00346 } 6.00346
scf: 6 -3933.201920 -3933.201920 -3933.201920 0.000001 -4.711727 0.000008
spin moment: {S} , |S| = { -0.00118 -0.00098 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007921
max |H_out - H_in| (eV) : 0.0000081904
SCF cycle converged after 6 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2019
spin moment: {S} , |S| = { -0.00118 -0.00098 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.019633 -0.003509 0.018550
2 0.005154 -0.016059 0.033200
3 0.023058 0.020041 0.002643
4 -0.008111 -0.000045 -0.015022
5 -0.008207 -0.005814 -0.017116
6 -0.023804 -0.015506 -0.011515
7 0.004994 -0.006397 0.002032
8 0.000690 0.019057 -0.012535
----------------------------------------
Tot 0.013406 -0.008232 0.000238
----------------------------------------
Max 0.033200
Res 0.014839 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.033200 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.07 0.09 -0.09 0.03 0.06 0.09
(Free)E + p*V (eV/cell) -3933.1886
Target enthalpy (eV/cell) -3933.2019
siesta: Stress tensor (static) (eV/Ang**3):
-0.000042 0.000059 0.000034
0.000059 0.000059 0.000022
0.000034 0.000022 -0.000054
siesta: Pressure (static): 0.01978297 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000042 0.000059 0.000034
0.000059 0.000059 0.000022
0.000034 0.000022 -0.000054
siesta: Pressure (total): 0.01978297 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26021 0.03202 -0.000 -0.000 0.032
1 2 4s 0.84697 0.04281 -0.000 -0.000 0.043
1 3 4py 0.21186 0.03220 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21178 0.03211 -0.000 -0.000 0.032
1 6 3dxy 1.11927 0.68318 0.008 -0.000 0.683
1 7 3dyz 1.01996 0.40997 -0.009 -0.000 0.410
1 8 3dz2 1.19287 0.93737 -0.000 -0.000 0.937
1 9 3dxz 1.01944 0.40974 0.009 -0.000 0.410
1 10 3dx2-y2 1.11886 0.68284 -0.008 -0.000 0.683
1 11 3dxy -0.15813 0.01808 -0.004 -0.000 -0.018
1 12 3dyz -0.18247 0.00551 0.004 -0.000 0.004
1 13 3dz2 -0.11302 0.02308 0.000 0.000 -0.023
1 14 3dxz -0.18161 0.00577 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15784 0.01802 0.004 0.000 -0.018
1 Total 5.90586 3.23733 -0.001 -0.001 3.237
2 1 4s -0.26067 0.03202 -0.000 0.000 0.032
2 2 4s 0.84762 0.04274 -0.000 -0.000 0.043
2 3 4py 0.21173 0.03215 -0.000 0.000 0.032
2 4 4pz 0.21810 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21180 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11946 0.68317 0.008 -0.000 0.683
2 7 3dyz 1.01971 0.40964 -0.009 0.000 0.410
2 8 3dz2 1.19322 0.93744 -0.000 -0.000 0.937
2 9 3dxz 1.01980 0.40977 0.009 0.000 0.410
2 10 3dx2-y2 1.11890 0.68285 -0.008 -0.000 0.683
2 11 3dxy -0.15815 0.01806 -0.004 0.000 -0.018
2 12 3dyz -0.18220 0.00555 0.004 -0.000 0.004
2 13 3dz2 -0.11330 0.02324 0.000 0.000 -0.023
2 14 3dxz -0.18193 0.00573 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15799 0.01817 0.004 0.000 -0.018
2 Total 5.90611 3.23669 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81197 6.47402 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87186 0.01136 0.000 -0.000 -0.011
3 2 4s 0.04349 0.00501 -0.000 0.000 0.005
3 3 4py 1.70699 0.00448 0.000 0.004 0.002
3 4 4pz 1.70027 0.02179 0.003 -0.004 -0.021
3 5 4px 1.50005 0.05058 -0.002 -0.000 -0.051
3 6 4py 0.03352 0.00669 0.000 -0.001 -0.007
3 7 4pz 0.01417 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10769 0.00104 0.001 -0.000 0.001
3 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00888 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01153 0.00265 -0.000 0.000 0.003
3 Total 7.03220 0.07807 0.000 -0.000 -0.078
4 1 4s 1.87150 0.01138 0.000 0.000 -0.011
4 2 4s 0.04365 0.00502 -0.000 -0.000 0.005
4 3 4py 1.70525 0.00459 0.000 -0.004 0.002
4 4 4pz 1.70099 0.02137 0.003 0.004 -0.021
4 5 4px 1.49820 0.05102 -0.002 0.000 -0.051
4 6 4py 0.03425 0.00686 0.000 0.001 -0.007
4 7 4pz 0.01418 0.00782 -0.001 -0.001 -0.008
4 8 4px 0.10853 0.00111 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00253 -0.000 -0.000 0.003
4 10 4Pdyz 0.00892 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00204 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01165 0.00266 -0.000 -0.000 0.003
4 Total 7.03095 0.07808 0.000 0.000 -0.078
5 1 4s 1.87158 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00500 0.000 -0.000 0.005
5 3 4py 1.39390 0.07729 0.000 0.000 -0.077
5 4 4pz 1.69926 0.02159 -0.005 -0.000 -0.021
5 5 4px 1.80945 0.03001 0.004 -0.000 0.030
5 6 4py 0.14610 0.00466 -0.000 -0.000 0.005
5 7 4pz 0.01491 0.00787 0.001 0.000 -0.008
5 8 4px -0.00269 0.01083 -0.001 0.000 -0.011
5 9 4Pdxy 0.01131 0.00275 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00233 -0.000 -0.000 0.002
5 11 4Pdz2 0.01208 0.00251 -0.000 0.000 0.003
5 12 4Pdxz 0.00865 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00248 0.000 -0.000 0.002
5 Total 7.03061 0.07762 -0.001 0.000 -0.078
6 1 4s 1.87182 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04354 0.00499 -0.000 0.000 0.005
6 3 4py 1.70813 0.00466 0.000 0.004 0.003
6 4 4pz 1.69828 0.02268 0.003 -0.004 -0.022
6 5 4px 1.50078 0.05063 -0.002 -0.000 -0.051
6 6 4py 0.03321 0.00674 0.000 -0.001 -0.007
6 7 4pz 0.01452 0.00771 -0.001 0.001 -0.008
6 8 4px 0.10709 0.00105 0.000 -0.000 0.001
6 9 4Pdxy 0.01233 0.00248 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00944 0.00199 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01155 0.00263 -0.000 0.000 0.003
6 Total 7.03163 0.07877 0.000 -0.000 -0.079
7 1 4s 1.87151 0.01136 0.000 0.000 -0.011
7 2 4s 0.04367 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70714 0.00474 0.000 -0.004 0.003
7 4 4pz 1.69929 0.02223 0.003 0.004 -0.022
7 5 4px 1.49929 0.05113 -0.002 0.000 -0.051
7 6 4py 0.03346 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01434 0.00776 -0.001 -0.001 -0.008
7 8 4px 0.10779 0.00114 0.000 0.000 0.001
7 9 4Pdxy 0.01230 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00891 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00263 -0.000 -0.000 0.003
7 Total 7.03087 0.07876 0.000 0.000 -0.079
8 1 4s 1.87195 0.01132 -0.000 0.000 -0.011
8 2 4s 0.04349 0.00498 0.000 0.000 0.005
8 3 4py 1.39776 0.07791 0.000 0.000 -0.078
8 4 4pz 1.69841 0.02284 -0.005 -0.000 -0.022
8 5 4px 1.81170 0.02988 0.004 -0.000 0.030
8 6 4py 0.14353 0.00499 -0.000 -0.000 0.005
8 7 4pz 0.01434 0.00770 0.001 0.000 -0.008
8 8 4px -0.00364 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01125 0.00269 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00227 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00246 -0.000 0.000 0.002
8 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01263 0.00240 0.000 -0.000 0.002
8 Total 7.03177 0.07929 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
cgvc: Finished line minimization 21. Mean atomic displacement = 0.0017
====================================
Begin CG opt. move = 150
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454656 0.000000 0.000000
-3.227328 5.589896 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454656 6.454656 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.4058
<dSpData1D:S at geom step 150
<sparsity:sparsity for geom step 150
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 151
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 150
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00118 -0.00098 6.00348 } 6.00348
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.154 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202558 -3933.201995 -3933.201995 0.000954 -4.711830 0.021205
spin moment: {S} , |S| = { -0.00119 -0.00098 6.00346 } 6.00346
scf: 2 -3933.199349 -3933.201190 -3933.201190 0.001872 -4.712002 0.084686
spin moment: {S} , |S| = { -0.00119 -0.00098 6.00346 } 6.00346
scf: 3 -3933.202186 -3933.202039 -3933.202039 0.001526 -4.711808 0.001406
spin moment: {S} , |S| = { -0.00119 -0.00098 6.00346 } 6.00346
scf: 4 -3933.202038 -3933.202039 -3933.202039 0.000041 -4.712317 0.000346
spin moment: {S} , |S| = { -0.00119 -0.00098 6.00346 } 6.00346
scf: 5 -3933.202040 -3933.202039 -3933.202039 0.000009 -4.711808 0.000187
spin moment: {S} , |S| = { -0.00119 -0.00098 6.00346 } 6.00346
scf: 6 -3933.202039 -3933.202039 -3933.202039 0.000015 -4.711811 0.000090
spin moment: {S} , |S| = { -0.00119 -0.00098 6.00346 } 6.00346
scf: 7 -3933.202038 -3933.202039 -3933.202039 0.000006 -4.712321 0.000120
spin moment: {S} , |S| = { -0.00120 -0.00098 6.00346 } 6.00346
scf: 8 -3933.202039 -3933.202039 -3933.202039 0.000001 -4.712321 0.000102
spin moment: {S} , |S| = { -0.00120 -0.00098 6.00346 } 6.00346
scf: 9 -3933.202040 -3933.202039 -3933.202039 0.000003 -4.711812 0.000040
spin moment: {S} , |S| = { -0.00120 -0.00098 6.00346 } 6.00346
scf: 10 -3933.202039 -3933.202039 -3933.202039 0.000001 -4.711812 0.000007
spin moment: {S} , |S| = { -0.00120 -0.00098 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000014100
max |H_out - H_in| (eV) : 0.0000066011
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2020
spin moment: {S} , |S| = { -0.00120 -0.00098 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 0.007901 0.001689 0.002375
2 0.000457 -0.010423 0.006275
3 0.021827 0.019325 0.005225
4 -0.005587 -0.004635 -0.008673
5 -0.003278 -0.006894 -0.009782
6 -0.020712 -0.013595 -0.007164
7 0.005301 -0.007775 0.005138
8 0.005397 0.015654 -0.005861
----------------------------------------
Tot 0.011307 -0.006653 -0.012466
----------------------------------------
Max 0.021827
Res 0.010138 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.021827 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.06 0.10 -0.08 0.03 0.05 0.09
(Free)E + p*V (eV/cell) -3933.1926
Target enthalpy (eV/cell) -3933.2020
siesta: Stress tensor (static) (eV/Ang**3):
-0.000038 0.000055 0.000032
0.000055 0.000062 0.000017
0.000032 0.000017 -0.000050
siesta: Pressure (static): 0.01404286 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000038 0.000055 0.000032
0.000055 0.000062 0.000017
0.000032 0.000017 -0.000050
siesta: Pressure (total): 0.01404286 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26027 0.03203 -0.000 -0.000 0.032
1 2 4s 0.84700 0.04281 -0.000 -0.000 0.043
1 3 4py 0.21186 0.03219 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21178 0.03212 -0.000 -0.000 0.032
1 6 3dxy 1.11929 0.68321 0.008 -0.000 0.683
1 7 3dyz 1.01994 0.40987 -0.009 -0.000 0.410
1 8 3dz2 1.19287 0.93736 -0.000 -0.000 0.937
1 9 3dxz 1.01947 0.40983 0.009 -0.000 0.410
1 10 3dx2-y2 1.11881 0.68282 -0.008 -0.000 0.683
1 11 3dxy -0.15809 0.01805 -0.004 -0.000 -0.018
1 12 3dyz -0.18245 0.00551 0.004 -0.000 0.004
1 13 3dz2 -0.11301 0.02307 0.000 0.000 -0.023
1 14 3dxz -0.18164 0.00577 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15786 0.01804 0.004 0.000 -0.018
1 Total 5.90583 3.23735 -0.001 -0.001 3.237
2 1 4s -0.26068 0.03203 -0.000 -0.000 0.032
2 2 4s 0.84759 0.04275 -0.000 -0.000 0.043
2 3 4py 0.21174 0.03215 -0.000 0.000 0.032
2 4 4pz 0.21811 0.02611 -0.000 0.000 0.026
2 5 4px 0.21180 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11940 0.68320 0.008 -0.000 0.683
2 7 3dyz 1.01969 0.40965 -0.009 0.000 0.410
2 8 3dz2 1.19317 0.93742 -0.000 -0.000 0.937
2 9 3dxz 1.01980 0.40979 0.009 0.000 0.410
2 10 3dx2-y2 1.11891 0.68282 -0.008 -0.000 0.683
2 11 3dxy -0.15813 0.01807 -0.004 0.000 -0.018
2 12 3dyz -0.18222 0.00555 0.004 -0.000 0.004
2 13 3dz2 -0.11326 0.02321 0.000 0.000 -0.023
2 14 3dxz -0.18190 0.00573 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15796 0.01813 0.004 0.000 -0.018
2 Total 5.90606 3.23677 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81189 6.47412 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87187 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04350 0.00501 -0.000 0.000 0.005
3 3 4py 1.70717 0.00452 0.000 0.004 0.002
3 4 4pz 1.69973 0.02195 0.003 -0.004 -0.021
3 5 4px 1.50008 0.05058 -0.002 -0.000 -0.051
3 6 4py 0.03350 0.00670 0.000 -0.001 -0.007
3 7 4pz 0.01433 0.00775 -0.001 0.001 -0.008
3 8 4px 0.10770 0.00104 0.001 -0.000 0.001
3 9 4Pdxy 0.01231 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00888 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01154 0.00265 -0.000 0.000 0.003
3 Total 7.03206 0.07814 0.000 -0.000 -0.078
4 1 4s 1.87161 0.01138 0.000 0.000 -0.011
4 2 4s 0.04362 0.00502 -0.000 -0.000 0.005
4 3 4py 1.70593 0.00454 0.000 -0.004 0.002
4 4 4pz 1.70098 0.02159 0.003 0.004 -0.021
4 5 4px 1.49878 0.05114 -0.002 0.000 -0.051
4 6 4py 0.03387 0.00680 0.000 0.001 -0.007
4 7 4pz 0.01402 0.00777 -0.001 -0.001 -0.008
4 8 4px 0.10815 0.00115 0.000 0.000 0.001
4 9 4Pdxy 0.01230 0.00251 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00143 0.000 0.000 0.001
4 11 4Pdz2 0.01200 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00203 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
4 Total 7.03127 0.07842 0.000 0.000 -0.078
5 1 4s 1.87170 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00500 0.000 -0.000 0.005
5 3 4py 1.39504 0.07746 0.000 0.000 -0.077
5 4 4pz 1.69941 0.02175 -0.005 -0.000 -0.021
5 5 4px 1.80970 0.02983 0.004 -0.000 0.030
5 6 4py 0.14543 0.00477 -0.000 -0.000 0.005
5 7 4pz 0.01467 0.00782 0.001 0.000 -0.008
5 8 4px -0.00290 0.01078 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00273 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00231 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00250 -0.000 0.000 0.002
5 12 4Pdxz 0.00863 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00247 0.000 -0.000 0.002
5 Total 7.03099 0.07800 -0.001 0.000 -0.078
6 1 4s 1.87176 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04355 0.00499 -0.000 0.000 0.005
6 3 4py 1.70756 0.00465 0.000 0.004 0.003
6 4 4pz 1.69860 0.02241 0.003 -0.004 -0.022
6 5 4px 1.50042 0.05061 -0.002 -0.000 -0.051
6 6 4py 0.03345 0.00677 0.000 -0.001 -0.007
6 7 4pz 0.01454 0.00775 -0.001 0.001 -0.008
6 8 4px 0.10731 0.00103 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00200 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01156 0.00264 -0.000 0.000 0.003
6 Total 7.03149 0.07854 0.000 -0.000 -0.079
7 1 4s 1.87149 0.01136 0.000 0.000 -0.011
7 2 4s 0.04367 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70680 0.00474 0.000 -0.004 0.003
7 4 4pz 1.69957 0.02213 0.003 0.004 -0.022
7 5 4px 1.49915 0.05110 -0.002 0.000 -0.051
7 6 4py 0.03364 0.00689 0.000 0.001 -0.007
7 7 4pz 0.01431 0.00777 -0.001 -0.001 -0.008
7 8 4px 0.10785 0.00114 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00891 0.00143 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00264 -0.000 -0.000 0.003
7 Total 7.03089 0.07865 0.000 0.000 -0.079
8 1 4s 1.87184 0.01132 -0.000 0.000 -0.011
8 2 4s 0.04351 0.00498 0.000 -0.000 0.005
8 3 4py 1.39667 0.07775 0.000 0.000 -0.078
8 4 4pz 1.69823 0.02270 -0.005 -0.000 -0.022
8 5 4px 1.81149 0.03006 0.004 -0.000 0.030
8 6 4py 0.14419 0.00488 -0.000 -0.000 0.005
8 7 4pz 0.01458 0.00774 0.001 0.000 -0.008
8 8 4px -0.00344 0.01077 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00271 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00229 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00248 -0.000 0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
8 Total 7.03142 0.07892 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 151
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454660 0.000000 0.000000
-3.227330 5.589899 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454660 6.454660 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.4070
<dSpData1D:S at geom step 151
<sparsity:sparsity for geom step 151
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 152
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 151
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00120 -0.00097 6.00348 } 6.00348
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.152 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202575 -3933.202038 -3933.202038 0.000952 -4.711987 0.021213
spin moment: {S} , |S| = { -0.00121 -0.00098 6.00346 } 6.00346
scf: 2 -3933.199390 -3933.201232 -3933.201232 0.001870 -4.712280 0.084714
spin moment: {S} , |S| = { -0.00121 -0.00097 6.00346 } 6.00346
scf: 3 -3933.202231 -3933.202081 -3933.202081 0.001524 -4.711987 0.001406
spin moment: {S} , |S| = { -0.00121 -0.00098 6.00346 } 6.00346
scf: 4 -3933.202080 -3933.202082 -3933.202082 0.000041 -4.711990 0.000362
spin moment: {S} , |S| = { -0.00121 -0.00097 6.00346 } 6.00346
scf: 5 -3933.202083 -3933.202082 -3933.202082 0.000009 -4.711989 0.000189
spin moment: {S} , |S| = { -0.00121 -0.00097 6.00346 } 6.00346
scf: 6 -3933.202082 -3933.202082 -3933.202082 0.000016 -4.711991 0.000090
spin moment: {S} , |S| = { -0.00121 -0.00097 6.00346 } 6.00346
scf: 7 -3933.202081 -3933.202082 -3933.202082 0.000006 -4.711994 0.000129
spin moment: {S} , |S| = { -0.00122 -0.00097 6.00346 } 6.00346
scf: 8 -3933.202082 -3933.202082 -3933.202082 0.000001 -4.711994 0.000091
spin moment: {S} , |S| = { -0.00122 -0.00097 6.00346 } 6.00346
scf: 9 -3933.202083 -3933.202082 -3933.202082 0.000003 -4.711992 0.000042
spin moment: {S} , |S| = { -0.00122 -0.00097 6.00346 } 6.00346
scf: 10 -3933.202082 -3933.202082 -3933.202082 0.000001 -4.711993 0.000007
spin moment: {S} , |S| = { -0.00122 -0.00097 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000013788
max |H_out - H_in| (eV) : 0.0000066329
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2021
spin moment: {S} , |S| = { -0.00122 -0.00097 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.003269 0.006579 -0.013474
2 -0.003395 -0.005026 -0.020442
3 0.020597 0.018607 0.007812
4 -0.003080 -0.009180 -0.002347
5 0.001626 -0.007946 -0.002483
6 -0.017609 -0.011670 -0.002811
7 0.005618 -0.009164 0.008248
8 0.010118 0.012214 0.000841
----------------------------------------
Tot 0.010606 -0.005586 -0.024656
----------------------------------------
Max 0.020597
Res 0.010374 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.020597 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.10 -0.08 0.02 0.05 0.08
(Free)E + p*V (eV/cell) -3933.1963
Target enthalpy (eV/cell) -3933.2021
siesta: Stress tensor (static) (eV/Ang**3):
-0.000033 0.000050 0.000029
0.000050 0.000065 0.000013
0.000029 0.000013 -0.000047
siesta: Pressure (static): 0.00854751 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000033 0.000050 0.000029
0.000050 0.000065 0.000013
0.000029 0.000013 -0.000047
siesta: Pressure (total): 0.00854751 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26033 0.03204 -0.000 -0.000 0.032
1 2 4s 0.84704 0.04280 -0.000 -0.000 0.043
1 3 4py 0.21185 0.03218 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21178 0.03213 -0.000 -0.000 0.032
1 6 3dxy 1.11932 0.68325 0.008 -0.000 0.683
1 7 3dyz 1.01991 0.40978 -0.009 -0.000 0.410
1 8 3dz2 1.19286 0.93736 -0.000 -0.000 0.937
1 9 3dxz 1.01949 0.40991 0.009 -0.000 0.410
1 10 3dx2-y2 1.11877 0.68279 -0.008 -0.000 0.683
1 11 3dxy -0.15805 0.01802 -0.004 -0.000 -0.018
1 12 3dyz -0.18241 0.00552 0.004 -0.000 0.004
1 13 3dz2 -0.11300 0.02306 0.000 0.000 -0.023
1 14 3dxz -0.18168 0.00577 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15788 0.01806 0.004 0.000 -0.018
1 Total 5.90580 3.23737 -0.001 -0.001 3.237
2 1 4s -0.26069 0.03203 -0.000 -0.000 0.032
2 2 4s 0.84756 0.04275 -0.000 -0.000 0.043
2 3 4py 0.21174 0.03216 -0.000 0.000 0.032
2 4 4pz 0.21811 0.02612 -0.000 0.000 0.026
2 5 4px 0.21181 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11934 0.68323 0.008 -0.000 0.683
2 7 3dyz 1.01967 0.40966 -0.009 -0.000 0.410
2 8 3dz2 1.19313 0.93741 -0.000 -0.000 0.937
2 9 3dxz 1.01981 0.40980 0.009 0.000 0.410
2 10 3dx2-y2 1.11892 0.68279 -0.008 -0.000 0.683
2 11 3dxy -0.15811 0.01809 -0.004 0.000 -0.018
2 12 3dyz -0.18224 0.00556 0.004 -0.000 0.004
2 13 3dz2 -0.11322 0.02319 0.000 0.000 -0.023
2 14 3dxz -0.18188 0.00572 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15794 0.01809 0.004 -0.000 -0.018
2 Total 5.90600 3.23685 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81180 6.47422 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87189 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04352 0.00501 -0.000 0.000 0.005
3 3 4py 1.70735 0.00458 0.000 0.004 0.002
3 4 4pz 1.69920 0.02211 0.003 -0.004 -0.022
3 5 4px 1.50011 0.05058 -0.002 -0.000 -0.051
3 6 4py 0.03347 0.00670 0.000 -0.001 -0.007
3 7 4pz 0.01449 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10771 0.00103 0.001 -0.000 0.001
3 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01155 0.00264 -0.000 0.000 0.003
3 Total 7.03191 0.07822 0.000 -0.000 -0.078
4 1 4s 1.87171 0.01138 0.000 0.000 -0.011
4 2 4s 0.04360 0.00502 -0.000 -0.000 0.005
4 3 4py 1.70662 0.00449 0.000 -0.004 0.002
4 4 4pz 1.70097 0.02181 0.003 0.004 -0.021
4 5 4px 1.49935 0.05127 -0.002 0.000 -0.051
4 6 4py 0.03350 0.00674 0.000 0.001 -0.007
4 7 4pz 0.01385 0.00773 -0.001 -0.001 -0.008
4 8 4px 0.10777 0.00120 0.000 0.000 0.001
4 9 4Pdxy 0.01228 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00890 0.00143 0.000 0.000 0.001
4 11 4Pdz2 0.01198 0.00245 0.000 0.000 0.002
4 12 4Pdxz 0.00945 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00263 -0.000 -0.000 0.003
4 Total 7.03158 0.07876 0.000 0.000 -0.079
5 1 4s 1.87182 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04352 0.00500 0.000 -0.000 0.005
5 3 4py 1.39618 0.07764 0.000 0.000 -0.078
5 4 4pz 1.69956 0.02191 -0.005 -0.000 -0.021
5 5 4px 1.80995 0.02965 0.004 -0.000 0.029
5 6 4py 0.14475 0.00489 -0.000 -0.000 0.005
5 7 4pz 0.01443 0.00778 0.001 0.000 -0.008
5 8 4px -0.00311 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00245 0.000 -0.000 0.002
5 Total 7.03137 0.07837 -0.001 0.000 -0.078
6 1 4s 1.87170 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04356 0.00499 -0.000 0.000 0.005
6 3 4py 1.70699 0.00463 0.000 0.004 0.003
6 4 4pz 1.69893 0.02214 0.003 -0.004 -0.022
6 5 4px 1.50007 0.05058 -0.002 -0.000 -0.051
6 6 4py 0.03369 0.00679 0.000 -0.001 -0.007
6 7 4pz 0.01455 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10752 0.00102 0.000 -0.000 0.001
6 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01158 0.00265 -0.000 0.000 0.003
6 Total 7.03136 0.07832 0.000 -0.000 -0.078
7 1 4s 1.87147 0.01137 0.000 0.000 -0.011
7 2 4s 0.04366 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70645 0.00474 0.000 -0.004 0.003
7 4 4pz 1.69986 0.02202 0.002 0.004 -0.021
7 5 4px 1.49901 0.05106 -0.002 0.000 -0.051
7 6 4py 0.03382 0.00692 0.000 0.001 -0.007
7 7 4pz 0.01427 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10792 0.00113 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00892 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00950 0.00203 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00265 -0.000 -0.000 0.003
7 Total 7.03090 0.07854 0.000 0.000 -0.079
8 1 4s 1.87173 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00498 0.000 -0.000 0.005
8 3 4py 1.39558 0.07758 0.000 0.000 -0.078
8 4 4pz 1.69805 0.02256 -0.005 -0.000 -0.022
8 5 4px 1.81128 0.03024 0.004 -0.000 0.030
8 6 4py 0.14484 0.00477 -0.000 -0.000 0.005
8 7 4pz 0.01483 0.00779 0.001 0.000 -0.008
8 8 4px -0.00324 0.01081 -0.001 0.000 -0.011
8 9 4Pdxy 0.01129 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01209 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00863 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
8 Total 7.03107 0.07856 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 152
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454663 0.000000 0.000000
-3.227332 5.589902 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454663 6.454663 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.4082
<dSpData1D:S at geom step 152
<sparsity:sparsity for geom step 152
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 153
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 152
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00122 -0.00097 6.00348 } 6.00348
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.151 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202517 -3933.202007 -3933.202007 0.000950 -4.712238 0.021219
spin moment: {S} , |S| = { -0.00122 -0.00097 6.00346 } 6.00346
scf: 2 -3933.199357 -3933.201201 -3933.201201 0.001867 -4.712146 0.084733
spin moment: {S} , |S| = { -0.00123 -0.00097 6.00346 } 6.00346
scf: 3 -3933.202201 -3933.202050 -3933.202050 0.001521 -4.712260 0.001406
spin moment: {S} , |S| = { -0.00123 -0.00097 6.00346 } 6.00346
scf: 4 -3933.202049 -3933.202050 -3933.202050 0.000041 -4.712266 0.000379
spin moment: {S} , |S| = { -0.00123 -0.00097 6.00346 } 6.00346
scf: 5 -3933.202051 -3933.202050 -3933.202050 0.000010 -4.712264 0.000191
spin moment: {S} , |S| = { -0.00123 -0.00097 6.00346 } 6.00346
scf: 6 -3933.202051 -3933.202050 -3933.202050 0.000016 -4.712267 0.000090
spin moment: {S} , |S| = { -0.00123 -0.00097 6.00346 } 6.00346
scf: 7 -3933.202050 -3933.202050 -3933.202050 0.000004 -4.712269 0.000109
spin moment: {S} , |S| = { -0.00123 -0.00097 6.00346 } 6.00346
scf: 8 -3933.202051 -3933.202050 -3933.202050 0.000002 -4.712269 0.000082
spin moment: {S} , |S| = { -0.00123 -0.00097 6.00346 } 6.00346
scf: 9 -3933.202051 -3933.202050 -3933.202050 0.000003 -4.712267 0.000043
spin moment: {S} , |S| = { -0.00124 -0.00097 6.00346 } 6.00346
scf: 10 -3933.202050 -3933.202050 -3933.202050 0.000001 -4.712268 0.000007
spin moment: {S} , |S| = { -0.00124 -0.00097 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000013375
max |H_out - H_in| (eV) : 0.0000066224
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2021
spin moment: {S} , |S| = { -0.00124 -0.00097 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.014647 0.011671 -0.028975
2 -0.005933 -0.000614 -0.045496
3 0.019367 0.017887 0.010407
4 -0.000597 -0.013685 0.003950
5 0.006511 -0.008971 0.004792
6 -0.014497 -0.009729 0.001542
7 0.005943 -0.010570 0.011368
8 0.014856 0.008742 0.007573
----------------------------------------
Tot 0.011003 -0.005270 -0.034840
----------------------------------------
Max 0.045496
Res 0.014981 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.045496 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.11 -0.07 0.01 0.04 0.07
(Free)E + p*V (eV/cell) -3933.1999
Target enthalpy (eV/cell) -3933.2021
siesta: Stress tensor (static) (eV/Ang**3):
-0.000029 0.000046 0.000026
0.000046 0.000067 0.000008
0.000026 0.000008 -0.000045
siesta: Pressure (static): 0.00321157 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000029 0.000046 0.000026
0.000046 0.000067 0.000008
0.000026 0.000008 -0.000045
siesta: Pressure (total): 0.00321157 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26038 0.03204 -0.000 -0.000 0.032
1 2 4s 0.84708 0.04279 -0.000 -0.000 0.043
1 3 4py 0.21185 0.03217 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21178 0.03214 -0.000 -0.000 0.032
1 6 3dxy 1.11934 0.68329 0.008 -0.000 0.683
1 7 3dyz 1.01987 0.40968 -0.009 -0.000 0.410
1 8 3dz2 1.19285 0.93735 -0.000 -0.000 0.937
1 9 3dxz 1.01952 0.41000 0.009 -0.000 0.410
1 10 3dx2-y2 1.11872 0.68276 -0.008 -0.000 0.683
1 11 3dxy -0.15801 0.01798 -0.004 -0.000 -0.018
1 12 3dyz -0.18238 0.00552 0.004 -0.000 0.004
1 13 3dz2 -0.11300 0.02305 0.000 0.000 -0.023
1 14 3dxz -0.18171 0.00576 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15790 0.01808 0.004 0.000 -0.018
1 Total 5.90577 3.23738 -0.001 -0.001 3.237
2 1 4s -0.26071 0.03204 -0.000 -0.000 0.032
2 2 4s 0.84754 0.04275 -0.000 -0.000 0.043
2 3 4py 0.21175 0.03217 -0.000 -0.000 0.032
2 4 4pz 0.21812 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21182 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11928 0.68327 0.008 -0.000 0.683
2 7 3dyz 1.01966 0.40967 -0.009 -0.000 0.410
2 8 3dz2 1.19308 0.93739 -0.000 -0.000 0.937
2 9 3dxz 1.01981 0.40982 0.009 0.000 0.410
2 10 3dx2-y2 1.11893 0.68276 -0.008 -0.000 0.683
2 11 3dxy -0.15809 0.01810 -0.004 0.000 -0.018
2 12 3dyz -0.18226 0.00556 0.004 0.000 0.004
2 13 3dz2 -0.11318 0.02316 0.000 0.000 -0.023
2 14 3dxz -0.18186 0.00572 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15792 0.01805 0.004 -0.000 -0.018
2 Total 5.90595 3.23693 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81172 6.47431 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87191 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00500 -0.000 0.000 0.005
3 3 4py 1.70753 0.00463 0.000 0.004 0.003
3 4 4pz 1.69867 0.02228 0.003 -0.004 -0.022
3 5 4px 1.50014 0.05058 -0.002 -0.000 -0.051
3 6 4py 0.03345 0.00671 0.000 -0.001 -0.007
3 7 4pz 0.01465 0.00772 -0.001 0.001 -0.008
3 8 4px 0.10772 0.00103 0.001 -0.000 0.001
3 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00887 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00200 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01156 0.00264 -0.000 0.000 0.003
3 Total 7.03177 0.07830 0.000 -0.000 -0.078
4 1 4s 1.87181 0.01138 0.000 0.000 -0.011
4 2 4s 0.04357 0.00503 -0.000 -0.000 0.005
4 3 4py 1.70730 0.00444 0.000 -0.004 0.002
4 4 4pz 1.70096 0.02203 0.003 0.004 -0.021
4 5 4px 1.49993 0.05139 -0.002 0.000 -0.051
4 6 4py 0.03313 0.00668 0.000 0.001 -0.007
4 7 4pz 0.01368 0.00768 -0.001 -0.001 -0.008
4 8 4px 0.10739 0.00125 0.000 0.000 0.001
4 9 4Pdxy 0.01227 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00142 0.000 0.000 0.001
4 11 4Pdz2 0.01196 0.00244 0.000 0.000 0.002
4 12 4Pdxz 0.00944 0.00200 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01158 0.00262 -0.000 -0.000 0.003
4 Total 7.03190 0.07910 0.000 0.000 -0.079
5 1 4s 1.87193 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04349 0.00501 0.000 -0.000 0.005
5 3 4py 1.39731 0.07781 0.000 0.000 -0.078
5 4 4pz 1.69971 0.02207 -0.005 -0.000 -0.021
5 5 4px 1.81020 0.02947 0.004 -0.000 0.029
5 6 4py 0.14408 0.00500 -0.000 -0.000 0.005
5 7 4pz 0.01419 0.00773 0.001 0.000 -0.008
5 8 4px -0.00332 0.01070 -0.001 0.000 -0.011
5 9 4Pdxy 0.01124 0.00270 -0.000 -0.000 0.003
5 10 4Pdyz 0.00973 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01199 0.00246 -0.000 -0.000 0.002
5 12 4Pdxz 0.00858 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01262 0.00243 0.000 -0.000 0.002
5 Total 7.03176 0.07875 -0.001 0.000 -0.079
6 1 4s 1.87164 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04357 0.00498 -0.000 0.000 0.005
6 3 4py 1.70641 0.00461 0.000 0.004 0.003
6 4 4pz 1.69926 0.02187 0.003 -0.004 -0.021
6 5 4px 1.49971 0.05055 -0.002 -0.000 -0.051
6 6 4py 0.03393 0.00681 0.000 -0.001 -0.007
6 7 4pz 0.01457 0.00783 -0.001 0.001 -0.008
6 8 4px 0.10774 0.00100 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00266 -0.000 0.000 0.003
6 Total 7.03122 0.07809 0.000 -0.000 -0.078
7 1 4s 1.87145 0.01137 0.000 0.000 -0.011
7 2 4s 0.04365 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70611 0.00474 0.000 -0.004 0.003
7 4 4pz 1.70014 0.02192 0.002 0.004 -0.021
7 5 4px 1.49888 0.05102 -0.002 0.000 -0.051
7 6 4py 0.03401 0.00695 0.000 0.001 -0.007
7 7 4pz 0.01424 0.00780 -0.001 -0.001 -0.008
7 8 4px 0.10798 0.00112 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00892 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00951 0.00203 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00266 -0.000 -0.000 0.003
7 Total 7.03092 0.07843 0.000 0.000 -0.078
8 1 4s 1.87163 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00497 0.000 -0.000 0.005
8 3 4py 1.39449 0.07741 0.000 0.000 -0.077
8 4 4pz 1.69787 0.02242 -0.005 0.000 -0.022
8 5 4px 1.81108 0.03043 0.004 -0.000 0.030
8 6 4py 0.14550 0.00466 -0.000 0.000 0.005
8 7 4pz 0.01507 0.00783 0.001 0.000 -0.008
8 8 4px -0.00304 0.01085 -0.001 0.000 -0.011
8 9 4Pdxy 0.01131 0.00274 -0.000 -0.000 0.003
8 10 4Pdyz 0.00978 0.00232 -0.000 -0.000 0.002
8 11 4Pdz2 0.01211 0.00251 -0.000 -0.000 0.003
8 12 4Pdxz 0.00865 0.00118 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00245 0.000 -0.000 0.002
8 Total 7.03072 0.07819 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 153
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454660 0.000000 0.000000
-3.227330 5.589899 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454660 6.454660 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.4071
<dSpData1D:S at geom step 153
<sparsity:sparsity for geom step 153
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 154
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 153
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00124 -0.00097 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.152 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201403 -3933.202045 -3933.202045 0.000880 -4.712040 0.019653
spin moment: {S} , |S| = { -0.00125 -0.00097 6.00346 } 6.00346
scf: 2 -3933.199762 -3933.201353 -3933.201353 0.001735 -4.712144 0.078465
spin moment: {S} , |S| = { -0.00125 -0.00097 6.00346 } 6.00346
scf: 3 -3933.202219 -3933.202082 -3933.202082 0.001416 -4.712014 0.001312
spin moment: {S} , |S| = { -0.00125 -0.00097 6.00346 } 6.00346
scf: 4 -3933.202080 -3933.202082 -3933.202082 0.000037 -4.712017 0.000370
spin moment: {S} , |S| = { -0.00125 -0.00097 6.00346 } 6.00346
scf: 5 -3933.202083 -3933.202082 -3933.202082 0.000010 -4.712013 0.000180
spin moment: {S} , |S| = { -0.00125 -0.00097 6.00346 } 6.00346
scf: 6 -3933.202082 -3933.202082 -3933.202082 0.000015 -4.712010 0.000082
spin moment: {S} , |S| = { -0.00125 -0.00096 6.00346 } 6.00346
scf: 7 -3933.202082 -3933.202082 -3933.202082 0.000002 -4.712011 0.000063
spin moment: {S} , |S| = { -0.00125 -0.00096 6.00346 } 6.00346
scf: 8 -3933.202082 -3933.202082 -3933.202082 0.000004 -4.712011 0.000053
spin moment: {S} , |S| = { -0.00126 -0.00096 6.00346 } 6.00346
scf: 9 -3933.202082 -3933.202082 -3933.202082 0.000002 -4.712010 0.000040
spin moment: {S} , |S| = { -0.00126 -0.00096 6.00346 } 6.00346
scf: 10 -3933.202082 -3933.202082 -3933.202082 0.000001 -4.712010 0.000006
spin moment: {S} , |S| = { -0.00126 -0.00096 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000011183
max |H_out - H_in| (eV) : 0.0000061301
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2021
spin moment: {S} , |S| = { -0.00126 -0.00096 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.004085 0.006936 -0.014627
2 -0.003624 -0.004664 -0.022342
3 0.020508 0.018551 0.008004
4 -0.002894 -0.009511 -0.001882
5 0.001982 -0.008023 -0.001950
6 -0.017380 -0.011528 -0.002489
7 0.005643 -0.009264 0.008477
8 0.010460 0.011959 0.001332
----------------------------------------
Tot 0.010611 -0.005543 -0.025477
----------------------------------------
Max 0.022342
Res 0.010608 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.022342 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.10 -0.08 0.02 0.05 0.08
(Free)E + p*V (eV/cell) -3933.1966
Target enthalpy (eV/cell) -3933.2021
siesta: Stress tensor (static) (eV/Ang**3):
-0.000033 0.000050 0.000029
0.000050 0.000065 0.000012
0.000029 0.000012 -0.000047
siesta: Pressure (static): 0.00815008 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000033 0.000050 0.000029
0.000050 0.000065 0.000012
0.000029 0.000012 -0.000047
siesta: Pressure (total): 0.00815008 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26033 0.03204 -0.000 -0.000 0.032
1 2 4s 0.84705 0.04280 -0.000 -0.000 0.043
1 3 4py 0.21185 0.03218 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21178 0.03213 -0.000 -0.000 0.032
1 6 3dxy 1.11932 0.68325 0.008 -0.000 0.683
1 7 3dyz 1.01990 0.40977 -0.009 -0.000 0.410
1 8 3dz2 1.19286 0.93736 -0.000 -0.000 0.937
1 9 3dxz 1.01950 0.40992 0.009 -0.000 0.410
1 10 3dx2-y2 1.11877 0.68279 -0.008 -0.000 0.683
1 11 3dxy -0.15805 0.01801 -0.004 -0.000 -0.018
1 12 3dyz -0.18241 0.00552 0.004 -0.000 0.004
1 13 3dz2 -0.11300 0.02306 0.000 0.000 -0.023
1 14 3dxz -0.18168 0.00577 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15789 0.01806 0.004 0.000 -0.018
1 Total 5.90580 3.23737 -0.001 -0.001 3.237
2 1 4s -0.26070 0.03204 -0.000 -0.000 0.032
2 2 4s 0.84756 0.04275 -0.000 -0.000 0.043
2 3 4py 0.21174 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21811 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21181 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11934 0.68324 0.008 -0.000 0.683
2 7 3dyz 1.01967 0.40966 -0.009 -0.000 0.410
2 8 3dz2 1.19312 0.93741 -0.000 -0.000 0.937
2 9 3dxz 1.01981 0.40980 0.009 0.000 0.410
2 10 3dx2-y2 1.11892 0.68279 -0.008 -0.000 0.683
2 11 3dxy -0.15811 0.01809 -0.004 0.000 -0.018
2 12 3dyz -0.18225 0.00556 0.004 -0.000 0.004
2 13 3dz2 -0.11322 0.02319 0.000 0.000 -0.023
2 14 3dxz -0.18188 0.00572 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15794 0.01808 0.004 -0.000 -0.018
2 Total 5.90600 3.23686 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81180 6.47423 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87189 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04352 0.00501 -0.000 0.000 0.005
3 3 4py 1.70736 0.00458 0.000 0.004 0.002
3 4 4pz 1.69916 0.02213 0.003 -0.004 -0.022
3 5 4px 1.50011 0.05058 -0.002 -0.000 -0.051
3 6 4py 0.03347 0.00670 0.000 -0.001 -0.007
3 7 4pz 0.01450 0.00773 -0.001 0.001 -0.008
3 8 4px 0.10771 0.00103 0.001 -0.000 0.001
3 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01201 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01155 0.00264 -0.000 0.000 0.003
3 Total 7.03190 0.07822 0.000 -0.000 -0.078
4 1 4s 1.87172 0.01138 0.000 0.000 -0.011
4 2 4s 0.04359 0.00502 -0.000 -0.000 0.005
4 3 4py 1.70667 0.00449 0.000 -0.004 0.002
4 4 4pz 1.70097 0.02183 0.003 0.004 -0.021
4 5 4px 1.49939 0.05128 -0.002 0.000 -0.051
4 6 4py 0.03347 0.00673 0.000 0.001 -0.007
4 7 4pz 0.01384 0.00772 -0.001 -0.001 -0.008
4 8 4px 0.10774 0.00120 0.000 0.000 0.001
4 9 4Pdxy 0.01228 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00890 0.00143 0.000 0.000 0.001
4 11 4Pdz2 0.01198 0.00245 0.000 0.000 0.002
4 12 4Pdxz 0.00945 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00263 -0.000 -0.000 0.003
4 Total 7.03161 0.07879 0.000 0.000 -0.079
5 1 4s 1.87182 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04352 0.00500 0.000 -0.000 0.005
5 3 4py 1.39626 0.07765 0.000 0.000 -0.078
5 4 4pz 1.69957 0.02192 -0.005 -0.000 -0.021
5 5 4px 1.80997 0.02964 0.004 -0.000 0.029
5 6 4py 0.14470 0.00490 -0.000 -0.000 0.005
5 7 4pz 0.01441 0.00777 0.001 0.000 -0.008
5 8 4px -0.00313 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00245 0.000 -0.000 0.002
5 Total 7.03140 0.07840 -0.001 0.000 -0.078
6 1 4s 1.87169 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04356 0.00499 -0.000 0.000 0.005
6 3 4py 1.70694 0.00463 0.000 0.004 0.003
6 4 4pz 1.69895 0.02212 0.003 -0.004 -0.022
6 5 4px 1.50004 0.05058 -0.002 -0.000 -0.051
6 6 4py 0.03371 0.00679 0.000 -0.001 -0.007
6 7 4pz 0.01455 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10754 0.00101 0.000 -0.000 0.001
6 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01158 0.00265 -0.000 0.000 0.003
6 Total 7.03135 0.07830 0.000 -0.000 -0.078
7 1 4s 1.87147 0.01137 0.000 0.000 -0.011
7 2 4s 0.04366 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70643 0.00474 0.000 -0.004 0.003
7 4 4pz 1.69988 0.02201 0.002 0.004 -0.021
7 5 4px 1.49900 0.05106 -0.002 0.000 -0.051
7 6 4py 0.03384 0.00692 0.000 0.001 -0.007
7 7 4pz 0.01427 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10792 0.00113 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00892 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00950 0.00203 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00265 -0.000 -0.000 0.003
7 Total 7.03090 0.07854 0.000 0.000 -0.079
8 1 4s 1.87173 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00498 0.000 -0.000 0.005
8 3 4py 1.39550 0.07756 0.000 0.000 -0.078
8 4 4pz 1.69804 0.02255 -0.005 -0.000 -0.022
8 5 4px 1.81127 0.03026 0.004 -0.000 0.030
8 6 4py 0.14489 0.00476 -0.000 -0.000 0.005
8 7 4pz 0.01485 0.00779 0.001 0.000 -0.008
8 8 4px -0.00323 0.01081 -0.001 0.000 -0.011
8 9 4Pdxy 0.01129 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01209 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00863 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00244 0.000 -0.000 0.002
8 Total 7.03104 0.07853 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
cgvc: Finished line minimization 22. Mean atomic displacement = 0.0013
====================================
Begin CG opt. move = 154
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454511 0.000000 0.000000
-3.227255 5.589770 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454511 6.454511 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.3572
<dSpData1D:S at geom step 154
<sparsity:sparsity for geom step 154
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 155
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 154
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00126 -0.00096 6.00345 } 6.00345
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.219 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202064 -3933.202144 -3933.202144 0.000922 -4.712028 0.005044
spin moment: {S} , |S| = { -0.00126 -0.00096 6.00346 } 6.00346
scf: 2 -3933.202055 -3933.202113 -3933.202113 0.000319 -4.711981 0.017377
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00346 } 6.00346
scf: 3 -3933.202140 -3933.202146 -3933.202146 0.000263 -4.712019 0.000503
spin moment: {S} , |S| = { -0.00126 -0.00096 6.00346 } 6.00346
scf: 4 -3933.202146 -3933.202146 -3933.202146 0.000010 -4.712018 0.000220
spin moment: {S} , |S| = { -0.00126 -0.00096 6.00346 } 6.00346
scf: 5 -3933.202146 -3933.202146 -3933.202146 0.000009 -4.712018 0.000048
spin moment: {S} , |S| = { -0.00126 -0.00096 6.00346 } 6.00346
scf: 6 -3933.202146 -3933.202146 -3933.202146 0.000003 -4.712018 0.000029
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00346 } 6.00346
scf: 7 -3933.202146 -3933.202146 -3933.202146 0.000001 -4.712018 0.000023
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00346 } 6.00346
scf: 8 -3933.202146 -3933.202146 -3933.202146 0.000003 -4.712018 0.000008
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000025151
max |H_out - H_in| (eV) : 0.0000084007
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2021
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.004915 0.005249 -0.011948
2 -0.003667 -0.001443 -0.013744
3 0.016972 0.015175 0.005738
4 -0.001377 -0.009668 -0.002229
5 0.002784 -0.006907 -0.001401
6 -0.012151 -0.009921 -0.002987
7 0.003260 -0.006856 0.006341
8 0.010073 0.009127 0.000489
----------------------------------------
Tot 0.010980 -0.005244 -0.019741
----------------------------------------
Max 0.016972
Res 0.008281 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.016972 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.10 -0.07 0.01 0.04 0.07
(Free)E + p*V (eV/cell) -3933.1972
Target enthalpy (eV/cell) -3933.2021
siesta: Stress tensor (static) (eV/Ang**3):
-0.000031 0.000047 0.000024
0.000047 0.000063 0.000007
0.000024 0.000007 -0.000045
siesta: Pressure (static): 0.00738097 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000031 0.000047 0.000024
0.000047 0.000063 0.000007
0.000024 0.000007 -0.000045
siesta: Pressure (total): 0.00738097 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26048 0.03205 -0.000 -0.000 0.032
1 2 4s 0.84721 0.04278 -0.000 -0.000 0.043
1 3 4py 0.21186 0.03217 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21176 0.03213 -0.000 -0.000 0.032
1 6 3dxy 1.11933 0.68330 0.008 -0.000 0.683
1 7 3dyz 1.01990 0.40969 -0.009 -0.000 0.410
1 8 3dz2 1.19292 0.93737 -0.000 -0.000 0.937
1 9 3dxz 1.01951 0.40995 0.009 -0.000 0.410
1 10 3dx2-y2 1.11879 0.68276 -0.008 -0.000 0.683
1 11 3dxy -0.15804 0.01803 -0.004 -0.000 -0.018
1 12 3dyz -0.18241 0.00553 0.004 -0.000 0.004
1 13 3dz2 -0.11305 0.02309 0.000 0.000 -0.023
1 14 3dxz -0.18171 0.00575 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15792 0.01807 0.004 0.000 -0.018
1 Total 5.90582 3.23727 -0.001 -0.001 3.237
2 1 4s -0.26068 0.03204 -0.000 -0.000 0.032
2 2 4s 0.84750 0.04275 -0.000 -0.000 0.043
2 3 4py 0.21176 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21812 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21181 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11930 0.68328 0.008 -0.000 0.683
2 7 3dyz 1.01965 0.40963 -0.009 -0.000 0.410
2 8 3dz2 1.19307 0.93740 -0.000 -0.000 0.937
2 9 3dxz 1.01982 0.40987 0.009 0.000 0.410
2 10 3dx2-y2 1.11892 0.68277 -0.008 -0.000 0.683
2 11 3dxy -0.15808 0.01809 -0.004 0.000 -0.018
2 12 3dyz -0.18223 0.00557 0.004 -0.000 0.004
2 13 3dz2 -0.11317 0.02316 0.000 0.000 -0.023
2 14 3dxz -0.18190 0.00571 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15794 0.01807 0.004 -0.000 -0.018
2 Total 5.90594 3.23698 -0.000 -0.000 3.237
----------------------------------------------------------------
Total 11.81176 6.47425 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87185 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00500 -0.000 0.000 0.005
3 3 4py 1.70704 0.00462 0.000 0.004 0.003
3 4 4pz 1.69909 0.02205 0.003 -0.004 -0.021
3 5 4px 1.49989 0.05056 -0.002 -0.000 -0.051
3 6 4py 0.03366 0.00674 0.000 -0.001 -0.007
3 7 4pz 0.01460 0.00775 -0.001 0.001 -0.008
3 8 4px 0.10784 0.00102 0.001 -0.000 0.001
3 9 4Pdxy 0.01231 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01202 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00943 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01156 0.00265 -0.000 0.000 0.003
3 Total 7.03171 0.07811 0.000 -0.000 -0.078
4 1 4s 1.87173 0.01138 0.000 0.000 -0.011
4 2 4s 0.04358 0.00502 -0.000 -0.000 0.005
4 3 4py 1.70675 0.00451 0.000 -0.004 0.002
4 4 4pz 1.70094 0.02182 0.003 0.004 -0.021
4 5 4px 1.49927 0.05128 -0.002 0.000 -0.051
4 6 4py 0.03346 0.00674 0.000 0.001 -0.007
4 7 4pz 0.01386 0.00773 -0.001 -0.001 -0.008
4 8 4px 0.10779 0.00119 0.000 0.000 0.001
4 9 4Pdxy 0.01229 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00890 0.00143 0.000 0.000 0.001
4 11 4Pdz2 0.01198 0.00245 0.000 0.000 0.002
4 12 4Pdxz 0.00945 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00263 -0.000 -0.000 0.003
4 Total 7.03161 0.07876 0.000 0.000 -0.079
5 1 4s 1.87183 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04351 0.00500 0.000 -0.000 0.005
5 3 4py 1.39637 0.07767 0.000 0.000 -0.078
5 4 4pz 1.69970 0.02192 -0.005 -0.000 -0.021
5 5 4px 1.81001 0.02961 0.004 -0.000 0.029
5 6 4py 0.14463 0.00491 -0.000 -0.000 0.005
5 7 4pz 0.01435 0.00777 0.001 0.000 -0.008
5 8 4px -0.00316 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00974 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00245 0.000 -0.000 0.002
5 Total 7.03150 0.07843 -0.001 0.000 -0.078
6 1 4s 1.87170 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04357 0.00499 -0.000 0.000 0.005
6 3 4py 1.70677 0.00462 0.000 0.004 0.003
6 4 4pz 1.69897 0.02210 0.003 -0.004 -0.022
6 5 4px 1.50016 0.05063 -0.002 -0.000 -0.051
6 6 4py 0.03378 0.00680 0.000 -0.001 -0.007
6 7 4pz 0.01455 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10747 0.00104 0.000 -0.000 0.001
6 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01158 0.00265 -0.000 0.000 0.003
6 Total 7.03131 0.07833 0.000 -0.000 -0.078
7 1 4s 1.87152 0.01137 0.000 0.000 -0.011
7 2 4s 0.04364 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70668 0.00473 0.000 -0.004 0.003
7 4 4pz 1.69984 0.02208 0.003 0.004 -0.022
7 5 4px 1.49915 0.05110 -0.002 0.000 -0.051
7 6 4py 0.03373 0.00691 0.000 0.001 -0.007
7 7 4pz 0.01424 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10782 0.00114 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01164 0.00265 -0.000 -0.000 0.003
7 Total 7.03102 0.07863 0.000 0.000 -0.079
8 1 4s 1.87173 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00498 0.000 -0.000 0.005
8 3 4py 1.39560 0.07757 0.000 0.000 -0.078
8 4 4pz 1.69805 0.02257 -0.005 0.000 -0.022
8 5 4px 1.81134 0.03026 0.004 -0.000 0.030
8 6 4py 0.14483 0.00477 -0.000 -0.000 0.005
8 7 4pz 0.01482 0.00778 0.001 0.000 -0.008
8 8 4px -0.00327 0.01081 -0.001 0.000 -0.011
8 9 4Pdxy 0.01129 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01208 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
8 Total 7.03109 0.07854 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 155
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454362 0.000000 0.000000
-3.227181 5.589642 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454362 6.454362 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.3073
<dSpData1D:S at geom step 155
<sparsity:sparsity for geom step 155
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 156
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 155
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00345 } 6.00345
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.286 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202101 -3933.202191 -3933.202191 0.000250 -4.712027 0.005047
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00346 } 6.00346
scf: 2 -3933.202101 -3933.202160 -3933.202160 0.000320 -4.711987 0.017400
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00346 } 6.00346
scf: 3 -3933.202187 -3933.202193 -3933.202193 0.000263 -4.712019 0.000503
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00346 } 6.00346
scf: 4 -3933.202193 -3933.202193 -3933.202193 0.000010 -4.712018 0.000220
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00346 } 6.00346
scf: 5 -3933.202193 -3933.202193 -3933.202193 0.000009 -4.712018 0.000049
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00346 } 6.00346
scf: 6 -3933.202193 -3933.202193 -3933.202193 0.000003 -4.712019 0.000029
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00346 } 6.00346
scf: 7 -3933.202193 -3933.202193 -3933.202193 0.000001 -4.712019 0.000023
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00346 } 6.00346
scf: 8 -3933.202193 -3933.202193 -3933.202193 0.000003 -4.712019 0.000009
spin moment: {S} , |S| = { -0.00128 -0.00096 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000025369
max |H_out - H_in| (eV) : 0.0000085412
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2022
spin moment: {S} , |S| = { -0.00128 -0.00096 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.005825 0.003572 -0.009083
2 -0.003531 0.001680 -0.005089
3 0.013427 0.011787 0.003467
4 0.000143 -0.009826 -0.002574
5 0.003586 -0.005793 -0.000856
6 -0.006933 -0.008307 -0.003478
7 0.000873 -0.004452 0.004206
8 0.009688 0.006300 -0.000352
----------------------------------------
Tot 0.011427 -0.005039 -0.013758
----------------------------------------
Max 0.013427
Res 0.006302 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.013427 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.10 -0.07 0.00 0.03 0.07
(Free)E + p*V (eV/cell) -3933.1977
Target enthalpy (eV/cell) -3933.2022
siesta: Stress tensor (static) (eV/Ang**3):
-0.000030 0.000043 0.000019
0.000043 0.000061 0.000003
0.000019 0.000003 -0.000043
siesta: Pressure (static): 0.00662862 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000030 0.000043 0.000019
0.000043 0.000061 0.000003
0.000019 0.000003 -0.000043
siesta: Pressure (total): 0.00662862 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26062 0.03205 -0.000 -0.000 0.032
1 2 4s 0.84737 0.04276 -0.000 -0.000 0.043
1 3 4py 0.21186 0.03217 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21174 0.03213 -0.000 -0.000 0.032
1 6 3dxy 1.11934 0.68334 0.008 -0.000 0.683
1 7 3dyz 1.01990 0.40960 -0.009 -0.000 0.410
1 8 3dz2 1.19298 0.93738 -0.000 -0.000 0.937
1 9 3dxz 1.01953 0.40998 0.009 -0.000 0.410
1 10 3dx2-y2 1.11882 0.68273 -0.008 -0.000 0.683
1 11 3dxy -0.15803 0.01804 -0.004 -0.000 -0.018
1 12 3dyz -0.18240 0.00554 0.004 -0.000 0.004
1 13 3dz2 -0.11310 0.02311 0.000 0.000 -0.023
1 14 3dxz -0.18173 0.00574 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15795 0.01808 0.004 0.000 -0.018
1 Total 5.90585 3.23717 -0.001 -0.001 3.237
2 1 4s -0.26066 0.03205 -0.000 -0.000 0.032
2 2 4s 0.84743 0.04276 -0.000 -0.000 0.043
2 3 4py 0.21178 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21813 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21181 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11927 0.68333 0.008 -0.000 0.683
2 7 3dyz 1.01962 0.40961 -0.009 -0.000 0.410
2 8 3dz2 1.19302 0.93739 -0.000 -0.000 0.937
2 9 3dxz 1.01983 0.40994 0.009 0.000 0.410
2 10 3dx2-y2 1.11892 0.68274 -0.008 -0.000 0.683
2 11 3dxy -0.15805 0.01809 -0.004 0.000 -0.018
2 12 3dyz -0.18221 0.00559 0.004 -0.000 0.004
2 13 3dz2 -0.11313 0.02313 0.000 0.000 -0.023
2 14 3dxz -0.18192 0.00569 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15795 0.01805 0.004 -0.000 -0.018
2 Total 5.90588 3.23710 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81173 6.47428 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87180 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00500 -0.000 0.000 0.005
3 3 4py 1.70672 0.00465 0.000 0.004 0.003
3 4 4pz 1.69901 0.02197 0.003 -0.004 -0.021
3 5 4px 1.49967 0.05054 -0.002 -0.000 -0.050
3 6 4py 0.03384 0.00677 0.000 -0.001 -0.007
3 7 4pz 0.01470 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10797 0.00101 0.001 -0.000 0.001
3 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00889 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00944 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01158 0.00265 -0.000 0.000 0.003
3 Total 7.03152 0.07799 0.000 -0.000 -0.078
4 1 4s 1.87174 0.01138 0.000 0.000 -0.011
4 2 4s 0.04357 0.00502 -0.000 -0.000 0.005
4 3 4py 1.70684 0.00453 0.000 -0.004 0.002
4 4 4pz 1.70091 0.02182 0.003 0.004 -0.021
4 5 4px 1.49915 0.05129 -0.002 0.000 -0.051
4 6 4py 0.03345 0.00675 0.000 0.001 -0.007
4 7 4pz 0.01388 0.00773 -0.001 -0.001 -0.008
4 8 4px 0.10783 0.00118 0.000 0.000 0.001
4 9 4Pdxy 0.01229 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00143 0.000 0.000 0.001
4 11 4Pdz2 0.01198 0.00246 0.000 0.000 0.002
4 12 4Pdxz 0.00946 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
4 Total 7.03160 0.07874 0.000 0.000 -0.079
5 1 4s 1.87184 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04350 0.00501 0.000 -0.000 0.005
5 3 4py 1.39648 0.07769 0.000 0.000 -0.078
5 4 4pz 1.69982 0.02191 -0.005 0.000 -0.021
5 5 4px 1.81005 0.02958 0.004 -0.000 0.029
5 6 4py 0.14455 0.00492 -0.000 -0.000 0.005
5 7 4pz 0.01428 0.00777 0.001 0.000 -0.008
5 8 4px -0.00319 0.01072 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00974 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01201 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00244 0.000 -0.000 0.002
5 Total 7.03159 0.07845 -0.001 0.000 -0.078
6 1 4s 1.87171 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04357 0.00499 -0.000 0.000 0.005
6 3 4py 1.70661 0.00462 0.000 0.004 0.003
6 4 4pz 1.69898 0.02208 0.003 -0.004 -0.021
6 5 4px 1.50029 0.05068 -0.002 -0.000 -0.051
6 6 4py 0.03384 0.00681 0.000 -0.001 -0.007
6 7 4pz 0.01455 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10739 0.00106 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01159 0.00265 -0.000 0.000 0.003
6 Total 7.03128 0.07836 0.000 -0.000 -0.078
7 1 4s 1.87157 0.01136 0.000 0.000 -0.011
7 2 4s 0.04362 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70693 0.00472 0.000 -0.004 0.003
7 4 4pz 1.69980 0.02215 0.003 0.004 -0.022
7 5 4px 1.49929 0.05113 -0.002 0.000 -0.051
7 6 4py 0.03362 0.00689 0.000 0.001 -0.007
7 7 4pz 0.01421 0.00776 -0.001 -0.001 -0.008
7 8 4px 0.10771 0.00115 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
7 Total 7.03113 0.07873 0.000 0.000 -0.079
8 1 4s 1.87174 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00498 0.000 -0.000 0.005
8 3 4py 1.39570 0.07758 0.000 0.000 -0.078
8 4 4pz 1.69807 0.02258 -0.005 0.000 -0.022
8 5 4px 1.81141 0.03026 0.004 -0.000 0.030
8 6 4py 0.14478 0.00479 -0.000 -0.000 0.005
8 7 4pz 0.01480 0.00777 0.001 0.000 -0.008
8 8 4px -0.00331 0.01081 -0.001 0.000 -0.011
8 9 4Pdxy 0.01129 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01208 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
8 Total 7.03115 0.07855 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 156
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454213 0.000000 0.000000
-3.227107 5.589513 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454213 6.454213 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.2574
<dSpData1D:S at geom step 156
<sparsity:sparsity for geom step 156
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 157
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 156
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00345 } 6.00345
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.353 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202119 -3933.202220 -3933.202220 0.000251 -4.712018 0.005050
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00346 } 6.00346
scf: 2 -3933.202130 -3933.202189 -3933.202189 0.000321 -4.711984 0.017420
spin moment: {S} , |S| = { -0.00127 -0.00095 6.00346 } 6.00346
scf: 3 -3933.202217 -3933.202222 -3933.202222 0.000264 -4.712012 0.000503
spin moment: {S} , |S| = { -0.00127 -0.00096 6.00346 } 6.00346
scf: 4 -3933.202222 -3933.202222 -3933.202222 0.000010 -4.712011 0.000221
spin moment: {S} , |S| = { -0.00127 -0.00095 6.00346 } 6.00346
scf: 5 -3933.202222 -3933.202222 -3933.202222 0.000009 -4.712011 0.000049
spin moment: {S} , |S| = { -0.00127 -0.00095 6.00346 } 6.00346
scf: 6 -3933.202222 -3933.202222 -3933.202222 0.000003 -4.712011 0.000029
spin moment: {S} , |S| = { -0.00128 -0.00095 6.00346 } 6.00346
scf: 7 -3933.202222 -3933.202222 -3933.202222 0.000001 -4.712011 0.000023
spin moment: {S} , |S| = { -0.00128 -0.00095 6.00346 } 6.00346
scf: 8 -3933.202222 -3933.202222 -3933.202222 0.000003 -4.712011 0.000009
spin moment: {S} , |S| = { -0.00128 -0.00095 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000025315
max |H_out - H_in| (eV) : 0.0000085266
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2022
spin moment: {S} , |S| = { -0.00128 -0.00095 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.006750 0.001948 -0.006156
2 -0.003217 0.004589 0.003524
3 0.009875 0.008382 0.001188
4 0.001667 -0.009983 -0.002918
5 0.004387 -0.004677 -0.000311
6 -0.001726 -0.006686 -0.003956
7 -0.001508 -0.002054 0.002077
8 0.009306 0.003476 -0.001192
----------------------------------------
Tot 0.012035 -0.005004 -0.007744
----------------------------------------
Max 0.009983
Res 0.005110 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.009983 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.09 -0.07 -0.00 0.02 0.06
(Free)E + p*V (eV/cell) -3933.1982
Target enthalpy (eV/cell) -3933.2022
siesta: Stress tensor (static) (eV/Ang**3):
-0.000028 0.000039 0.000014
0.000039 0.000058 -0.000002
0.000014 -0.000002 -0.000041
siesta: Pressure (static): 0.00595000 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000028 0.000039 0.000014
0.000039 0.000058 -0.000002
0.000014 -0.000002 -0.000041
siesta: Pressure (total): 0.00595000 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26077 0.03206 -0.000 -0.000 0.032
1 2 4s 0.84754 0.04274 -0.000 -0.000 0.043
1 3 4py 0.21187 0.03216 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21172 0.03213 -0.000 -0.000 0.032
1 6 3dxy 1.11936 0.68339 0.008 -0.000 0.683
1 7 3dyz 1.01990 0.40951 -0.009 -0.000 0.409
1 8 3dz2 1.19305 0.93739 -0.000 -0.000 0.937
1 9 3dxz 1.01955 0.41001 0.009 -0.000 0.410
1 10 3dx2-y2 1.11884 0.68271 -0.008 -0.000 0.683
1 11 3dxy -0.15802 0.01805 -0.004 -0.000 -0.018
1 12 3dyz -0.18240 0.00555 0.004 -0.000 0.004
1 13 3dz2 -0.11315 0.02314 0.000 0.000 -0.023
1 14 3dxz -0.18176 0.00572 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15798 0.01809 0.004 0.000 -0.018
1 Total 5.90588 3.23707 -0.001 -0.001 3.237
2 1 4s -0.26065 0.03206 -0.000 -0.000 0.032
2 2 4s 0.84737 0.04276 -0.000 -0.000 0.043
2 3 4py 0.21180 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21814 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21181 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11923 0.68337 0.008 -0.000 0.683
2 7 3dyz 1.01959 0.40958 -0.009 -0.000 0.409
2 8 3dz2 1.19296 0.93737 -0.000 -0.000 0.937
2 9 3dxz 1.01984 0.41001 0.009 0.000 0.410
2 10 3dx2-y2 1.11891 0.68272 -0.008 -0.000 0.683
2 11 3dxy -0.15801 0.01808 -0.004 0.000 -0.018
2 12 3dyz -0.18220 0.00560 0.004 0.000 0.004
2 13 3dz2 -0.11308 0.02310 0.000 0.000 -0.023
2 14 3dxz -0.18194 0.00568 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15795 0.01803 0.004 -0.000 -0.018
2 Total 5.90581 3.23723 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81169 6.47430 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87176 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00500 -0.000 0.000 0.005
3 3 4py 1.70639 0.00469 0.000 0.004 0.003
3 4 4pz 1.69893 0.02190 0.003 -0.004 -0.021
3 5 4px 1.49945 0.05052 -0.002 -0.000 -0.050
3 6 4py 0.03403 0.00681 0.000 -0.001 -0.007
3 7 4pz 0.01479 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10810 0.00100 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00252 -0.000 0.000 0.003
3 10 4Pdyz 0.00889 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00945 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01160 0.00266 -0.000 0.000 0.003
3 Total 7.03133 0.07788 0.000 -0.000 -0.078
4 1 4s 1.87175 0.01138 0.000 0.000 -0.011
4 2 4s 0.04356 0.00502 -0.000 -0.000 0.005
4 3 4py 1.70693 0.00455 0.000 -0.004 0.002
4 4 4pz 1.70088 0.02182 0.003 0.004 -0.021
4 5 4px 1.49903 0.05130 -0.002 0.000 -0.051
4 6 4py 0.03344 0.00675 0.000 0.001 -0.007
4 7 4pz 0.01390 0.00774 -0.001 -0.001 -0.008
4 8 4px 0.10787 0.00117 0.001 0.000 0.001
4 9 4Pdxy 0.01230 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01199 0.00246 0.000 0.000 0.002
4 12 4Pdxz 0.00946 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
4 Total 7.03160 0.07872 0.000 0.000 -0.079
5 1 4s 1.87185 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04350 0.00501 0.000 -0.000 0.005
5 3 4py 1.39658 0.07771 0.000 0.000 -0.078
5 4 4pz 1.69995 0.02191 -0.005 0.000 -0.021
5 5 4px 1.81009 0.02956 0.004 -0.000 0.029
5 6 4py 0.14447 0.00493 -0.000 -0.000 0.005
5 7 4pz 0.01422 0.00776 0.001 0.000 -0.008
5 8 4px -0.00323 0.01071 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00974 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01201 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00244 0.000 -0.000 0.002
5 Total 7.03168 0.07847 -0.001 0.000 -0.078
6 1 4s 1.87172 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04357 0.00499 -0.000 0.000 0.005
6 3 4py 1.70644 0.00461 0.000 0.004 0.003
6 4 4pz 1.69900 0.02205 0.003 -0.004 -0.021
6 5 4px 1.50041 0.05073 -0.002 -0.000 -0.051
6 6 4py 0.03391 0.00682 0.000 -0.001 -0.007
6 7 4pz 0.01455 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10732 0.00108 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00265 -0.000 0.000 0.003
6 Total 7.03125 0.07839 0.000 -0.000 -0.078
7 1 4s 1.87163 0.01136 0.000 0.000 -0.011
7 2 4s 0.04360 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70718 0.00472 0.000 -0.004 0.003
7 4 4pz 1.69976 0.02222 0.003 0.004 -0.022
7 5 4px 1.49944 0.05117 -0.002 0.000 -0.051
7 6 4py 0.03351 0.00688 0.000 0.001 -0.007
7 7 4pz 0.01418 0.00775 -0.001 -0.001 -0.008
7 8 4px 0.10761 0.00116 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00264 -0.000 -0.000 0.003
7 Total 7.03125 0.07882 0.000 0.000 -0.079
8 1 4s 1.87175 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00498 0.000 -0.000 0.005
8 3 4py 1.39581 0.07759 0.000 0.000 -0.078
8 4 4pz 1.69808 0.02260 -0.005 0.000 -0.022
8 5 4px 1.81148 0.03026 0.004 -0.000 0.030
8 6 4py 0.14472 0.00480 -0.000 0.000 0.005
8 7 4pz 0.01477 0.00777 0.001 -0.000 -0.008
8 8 4px -0.00335 0.01080 -0.001 0.000 -0.011
8 9 4Pdxy 0.01129 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01208 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
8 Total 7.03120 0.07856 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 157
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454065 0.000000 0.000000
-3.227032 5.589384 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454065 6.454065 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.2075
<dSpData1D:S at geom step 157
<sparsity:sparsity for geom step 157
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 158
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 157
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00127 -0.00095 6.00345 } 6.00345
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.419 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202121 -3933.202232 -3933.202232 0.000251 -4.712024 0.005054
spin moment: {S} , |S| = { -0.00127 -0.00095 6.00346 } 6.00346
scf: 2 -3933.202141 -3933.202201 -3933.202201 0.000321 -4.711995 0.017441
spin moment: {S} , |S| = { -0.00127 -0.00095 6.00346 } 6.00346
scf: 3 -3933.202228 -3933.202233 -3933.202233 0.000265 -4.712019 0.000503
spin moment: {S} , |S| = { -0.00127 -0.00095 6.00346 } 6.00346
scf: 4 -3933.202234 -3933.202233 -3933.202233 0.000010 -4.712018 0.000221
spin moment: {S} , |S| = { -0.00127 -0.00095 6.00346 } 6.00346
scf: 5 -3933.202233 -3933.202234 -3933.202234 0.000009 -4.712018 0.000049
spin moment: {S} , |S| = { -0.00127 -0.00095 6.00346 } 6.00346
scf: 6 -3933.202233 -3933.202234 -3933.202234 0.000003 -4.712018 0.000028
spin moment: {S} , |S| = { -0.00127 -0.00095 6.00346 } 6.00346
scf: 7 -3933.202234 -3933.202234 -3933.202234 0.000001 -4.712018 0.000023
spin moment: {S} , |S| = { -0.00127 -0.00095 6.00346 } 6.00346
scf: 8 -3933.202233 -3933.202234 -3933.202234 0.000003 -4.712019 0.000009
spin moment: {S} , |S| = { -0.00127 -0.00095 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000025281
max |H_out - H_in| (eV) : 0.0000085019
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2022
spin moment: {S} , |S| = { -0.00127 -0.00095 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.007661 0.000378 -0.003082
2 -0.002695 0.007242 0.011986
3 0.006315 0.004961 -0.001108
4 0.003192 -0.010141 -0.003268
5 0.005184 -0.003565 0.000233
6 0.003476 -0.005059 -0.004426
7 -0.003890 0.000340 -0.000052
8 0.008930 0.000658 -0.002029
----------------------------------------
Tot 0.012850 -0.005186 -0.001745
----------------------------------------
Max 0.011986
Res 0.005234 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.011986 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.09 -0.06 -0.01 0.01 0.06
(Free)E + p*V (eV/cell) -3933.1986
Target enthalpy (eV/cell) -3933.2022
siesta: Stress tensor (static) (eV/Ang**3):
-0.000026 0.000036 0.000008
0.000036 0.000056 -0.000007
0.000008 -0.000007 -0.000040
siesta: Pressure (static): 0.00534922 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000026 0.000036 0.000008
0.000036 0.000056 -0.000007
0.000008 -0.000007 -0.000040
siesta: Pressure (total): 0.00534922 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26092 0.03207 -0.000 -0.000 0.032
1 2 4s 0.84770 0.04272 -0.000 -0.000 0.043
1 3 4py 0.21187 0.03216 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21169 0.03213 -0.000 -0.000 0.032
1 6 3dxy 1.11937 0.68344 0.008 -0.000 0.683
1 7 3dyz 1.01990 0.40943 -0.009 -0.000 0.409
1 8 3dz2 1.19311 0.93740 -0.000 -0.000 0.937
1 9 3dxz 1.01957 0.41004 0.009 -0.000 0.410
1 10 3dx2-y2 1.11887 0.68268 -0.008 -0.000 0.683
1 11 3dxy -0.15801 0.01807 -0.004 -0.000 -0.018
1 12 3dyz -0.18239 0.00556 0.004 -0.000 0.004
1 13 3dz2 -0.11319 0.02317 0.000 0.000 -0.023
1 14 3dxz -0.18178 0.00571 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15802 0.01810 0.004 0.000 -0.018
1 Total 5.90590 3.23697 -0.001 -0.001 3.237
2 1 4s -0.26064 0.03207 -0.000 -0.000 0.032
2 2 4s 0.84731 0.04277 -0.000 -0.000 0.043
2 3 4py 0.21182 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21814 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21181 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11919 0.68342 0.008 -0.000 0.683
2 7 3dyz 1.01956 0.40956 -0.009 -0.000 0.409
2 8 3dz2 1.19291 0.93736 -0.000 -0.000 0.937
2 9 3dxz 1.01985 0.41008 0.009 -0.000 0.410
2 10 3dx2-y2 1.11891 0.68270 -0.008 -0.000 0.683
2 11 3dxy -0.15798 0.01808 -0.004 0.000 -0.018
2 12 3dyz -0.18218 0.00562 0.004 0.000 0.004
2 13 3dz2 -0.11303 0.02307 0.000 0.000 -0.023
2 14 3dxz -0.18196 0.00566 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15796 0.01801 0.004 -0.000 -0.018
2 Total 5.90575 3.23735 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81165 6.47432 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87172 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04358 0.00500 -0.000 0.000 0.005
3 3 4py 1.70607 0.00473 0.000 0.004 0.003
3 4 4pz 1.69886 0.02182 0.003 -0.004 -0.021
3 5 4px 1.49923 0.05050 -0.002 -0.000 -0.050
3 6 4py 0.03422 0.00685 0.000 -0.001 -0.007
3 7 4pz 0.01489 0.00781 -0.001 0.001 -0.008
3 8 4px 0.10823 0.00099 0.000 -0.000 0.001
3 9 4Pdxy 0.01233 0.00252 -0.000 0.000 0.003
3 10 4Pdyz 0.00889 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00250 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00267 -0.000 0.000 0.003
3 Total 7.03114 0.07776 0.000 -0.000 -0.078
4 1 4s 1.87176 0.01138 0.000 0.000 -0.011
4 2 4s 0.04355 0.00502 -0.000 -0.000 0.005
4 3 4py 1.70702 0.00457 0.000 -0.004 0.002
4 4 4pz 1.70085 0.02181 0.003 0.004 -0.021
4 5 4px 1.49891 0.05131 -0.002 0.000 -0.051
4 6 4py 0.03343 0.00676 0.000 0.001 -0.007
4 7 4pz 0.01392 0.00774 -0.001 -0.001 -0.008
4 8 4px 0.10791 0.00116 0.001 0.000 0.001
4 9 4Pdxy 0.01230 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01199 0.00246 0.000 0.000 0.002
4 12 4Pdxz 0.00946 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
4 Total 7.03160 0.07870 0.000 0.000 -0.079
5 1 4s 1.87186 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04349 0.00501 0.000 -0.000 0.005
5 3 4py 1.39669 0.07773 0.000 0.000 -0.078
5 4 4pz 1.70008 0.02191 -0.005 0.000 -0.021
5 5 4px 1.81013 0.02953 0.004 -0.000 0.029
5 6 4py 0.14440 0.00494 -0.000 0.000 0.005
5 7 4pz 0.01416 0.00776 0.001 -0.000 -0.008
5 8 4px -0.00326 0.01070 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00974 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01201 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00244 0.000 -0.000 0.002
5 Total 7.03177 0.07850 -0.001 0.000 -0.078
6 1 4s 1.87172 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04357 0.00499 -0.000 0.000 0.005
6 3 4py 1.70627 0.00461 0.000 0.004 0.003
6 4 4pz 1.69901 0.02203 0.003 -0.004 -0.021
6 5 4px 1.50054 0.05077 -0.002 -0.000 -0.051
6 6 4py 0.03398 0.00683 0.000 -0.001 -0.007
6 7 4pz 0.01454 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10724 0.00111 0.000 -0.000 0.001
6 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03121 0.07842 0.000 -0.000 -0.078
7 1 4s 1.87168 0.01136 0.000 0.000 -0.011
7 2 4s 0.04358 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70743 0.00471 0.000 -0.004 0.003
7 4 4pz 1.69972 0.02229 0.003 0.004 -0.022
7 5 4px 1.49958 0.05121 -0.002 0.000 -0.051
7 6 4py 0.03339 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01414 0.00774 -0.001 -0.001 -0.008
7 8 4px 0.10750 0.00117 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00248 -0.000 -0.000 0.002
7 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
7 Total 7.03137 0.07892 0.000 0.000 -0.079
8 1 4s 1.87176 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00499 0.000 -0.000 0.005
8 3 4py 1.39591 0.07759 0.000 0.000 -0.078
8 4 4pz 1.69810 0.02262 -0.005 0.000 -0.022
8 5 4px 1.81155 0.03026 0.004 -0.000 0.030
8 6 4py 0.14466 0.00481 -0.000 0.000 0.005
8 7 4pz 0.01474 0.00776 0.001 -0.000 -0.008
8 8 4px -0.00340 0.01080 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01207 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
8 Total 7.03125 0.07857 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 158
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453916 0.000000 0.000000
-3.226958 5.589255 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453916 6.453916 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.1576
<dSpData1D:S at geom step 158
<sparsity:sparsity for geom step 158
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 159
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 158
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00127 -0.00094 6.00345 } 6.00345
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.486 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202105 -3933.202226 -3933.202226 0.000251 -4.712046 0.005057
spin moment: {S} , |S| = { -0.00127 -0.00095 6.00346 } 6.00346
scf: 2 -3933.202136 -3933.202195 -3933.202195 0.000322 -4.712021 0.017462
spin moment: {S} , |S| = { -0.00127 -0.00094 6.00346 } 6.00346
scf: 3 -3933.202223 -3933.202228 -3933.202228 0.000265 -4.712041 0.000503
spin moment: {S} , |S| = { -0.00127 -0.00094 6.00346 } 6.00346
scf: 4 -3933.202228 -3933.202228 -3933.202228 0.000010 -4.712040 0.000222
spin moment: {S} , |S| = { -0.00127 -0.00094 6.00346 } 6.00346
scf: 5 -3933.202228 -3933.202228 -3933.202228 0.000009 -4.712040 0.000049
spin moment: {S} , |S| = { -0.00127 -0.00094 6.00346 } 6.00346
scf: 6 -3933.202228 -3933.202228 -3933.202228 0.000003 -4.712041 0.000028
spin moment: {S} , |S| = { -0.00127 -0.00094 6.00346 } 6.00346
scf: 7 -3933.202228 -3933.202228 -3933.202228 0.000001 -4.712041 0.000023
spin moment: {S} , |S| = { -0.00127 -0.00094 6.00346 } 6.00346
scf: 8 -3933.202228 -3933.202228 -3933.202228 0.000003 -4.712041 0.000008
spin moment: {S} , |S| = { -0.00126 -0.00094 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000025252
max |H_out - H_in| (eV) : 0.0000084677
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2022
spin moment: {S} , |S| = { -0.00126 -0.00094 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.008588 -0.001169 0.000108
2 -0.002043 0.009773 0.020310
3 0.002745 0.001526 -0.003413
4 0.004720 -0.010298 -0.003612
5 0.005980 -0.002455 0.000778
6 0.008672 -0.003431 -0.004889
7 -0.006273 0.002724 -0.002179
8 0.008555 -0.002160 -0.002863
----------------------------------------
Tot 0.013768 -0.005488 0.004240
----------------------------------------
Max 0.020310
Res 0.006586 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.020310 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.09 -0.06 -0.02 0.01 0.05
(Free)E + p*V (eV/cell) -3933.1990
Target enthalpy (eV/cell) -3933.2022
siesta: Stress tensor (static) (eV/Ang**3):
-0.000025 0.000032 0.000003
0.000032 0.000054 -0.000012
0.000003 -0.000012 -0.000038
siesta: Pressure (static): 0.00483055 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000025 0.000032 0.000003
0.000032 0.000054 -0.000012
0.000003 -0.000012 -0.000038
siesta: Pressure (total): 0.00483055 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26106 0.03208 -0.000 -0.000 0.032
1 2 4s 0.84786 0.04271 -0.000 -0.000 0.043
1 3 4py 0.21187 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21167 0.03213 -0.000 -0.000 0.032
1 6 3dxy 1.11938 0.68348 0.008 -0.000 0.683
1 7 3dyz 1.01990 0.40934 -0.009 -0.000 0.409
1 8 3dz2 1.19317 0.93741 -0.000 -0.000 0.937
1 9 3dxz 1.01959 0.41007 0.009 -0.000 0.410
1 10 3dx2-y2 1.11889 0.68265 -0.008 -0.000 0.683
1 11 3dxy -0.15799 0.01808 -0.004 -0.000 -0.018
1 12 3dyz -0.18239 0.00557 0.004 -0.000 0.004
1 13 3dz2 -0.11324 0.02319 0.000 0.000 -0.023
1 14 3dxz -0.18181 0.00570 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15805 0.01811 0.004 0.000 -0.018
1 Total 5.90593 3.23688 -0.001 -0.001 3.237
2 1 4s -0.26062 0.03208 -0.000 -0.000 0.032
2 2 4s 0.84725 0.04277 -0.000 -0.000 0.043
2 3 4py 0.21184 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21181 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11915 0.68346 0.008 -0.000 0.683
2 7 3dyz 1.01953 0.40953 -0.009 -0.000 0.409
2 8 3dz2 1.19286 0.93735 -0.000 -0.000 0.937
2 9 3dxz 1.01986 0.41015 0.009 -0.000 0.410
2 10 3dx2-y2 1.11891 0.68267 -0.008 -0.000 0.683
2 11 3dxy -0.15795 0.01808 -0.004 0.000 -0.018
2 12 3dyz -0.18216 0.00563 0.004 0.000 0.004
2 13 3dz2 -0.11299 0.02304 0.000 0.000 -0.023
2 14 3dxz -0.18198 0.00564 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15796 0.01800 0.004 -0.000 -0.018
2 Total 5.90569 3.23747 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81162 6.47434 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87168 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04359 0.00500 -0.000 0.000 0.005
3 3 4py 1.70574 0.00477 0.000 0.004 0.003
3 4 4pz 1.69878 0.02174 0.003 -0.004 -0.021
3 5 4px 1.49901 0.05048 -0.002 -0.000 -0.050
3 6 4py 0.03441 0.00688 0.000 -0.001 -0.007
3 7 4pz 0.01499 0.00783 -0.001 0.001 -0.008
3 8 4px 0.10836 0.00098 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00253 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00251 0.000 -0.000 0.003
3 12 4Pdxz 0.00946 0.00203 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00267 -0.000 0.000 0.003
3 Total 7.03095 0.07764 0.000 -0.000 -0.078
4 1 4s 1.87177 0.01138 0.000 0.000 -0.011
4 2 4s 0.04354 0.00502 -0.000 -0.000 0.005
4 3 4py 1.70710 0.00459 0.000 -0.004 0.002
4 4 4pz 1.70082 0.02181 0.003 0.004 -0.021
4 5 4px 1.49879 0.05132 -0.002 0.000 -0.051
4 6 4py 0.03342 0.00676 0.000 0.001 -0.007
4 7 4pz 0.01395 0.00775 -0.001 -0.001 -0.008
4 8 4px 0.10795 0.00115 0.001 0.000 0.001
4 9 4Pdxy 0.01231 0.00251 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01199 0.00246 0.000 0.000 0.002
4 12 4Pdxz 0.00946 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
4 Total 7.03160 0.07868 0.000 0.000 -0.079
5 1 4s 1.87188 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04348 0.00501 0.000 -0.000 0.005
5 3 4py 1.39680 0.07774 0.000 -0.000 -0.078
5 4 4pz 1.70021 0.02191 -0.005 0.000 -0.021
5 5 4px 1.81017 0.02951 0.004 -0.000 0.029
5 6 4py 0.14432 0.00496 -0.000 0.000 0.005
5 7 4pz 0.01409 0.00775 0.001 -0.000 -0.008
5 8 4px -0.00329 0.01070 -0.001 0.000 -0.011
5 9 4Pdxy 0.01124 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00974 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01200 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00859 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00244 0.000 -0.000 0.002
5 Total 7.03187 0.07852 -0.001 0.000 -0.079
6 1 4s 1.87173 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04357 0.00499 -0.000 0.000 0.005
6 3 4py 1.70610 0.00460 0.000 0.004 0.002
6 4 4pz 1.69902 0.02200 0.003 -0.004 -0.021
6 5 4px 1.50066 0.05082 -0.002 -0.000 -0.051
6 6 4py 0.03404 0.00684 0.000 -0.001 -0.007
6 7 4pz 0.01454 0.00780 -0.001 0.001 -0.008
6 8 4px 0.10717 0.00113 0.000 -0.000 0.001
6 9 4Pdxy 0.01233 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03118 0.07845 0.000 -0.000 -0.078
7 1 4s 1.87174 0.01136 0.000 0.000 -0.011
7 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70768 0.00470 0.000 -0.004 0.003
7 4 4pz 1.69968 0.02236 0.003 0.004 -0.022
7 5 4px 1.49973 0.05125 -0.002 0.000 -0.051
7 6 4py 0.03328 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01411 0.00773 -0.001 -0.001 -0.008
7 8 4px 0.10739 0.00118 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00248 -0.000 -0.000 0.002
7 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01202 0.00246 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01159 0.00264 -0.000 -0.000 0.003
7 Total 7.03148 0.07902 0.000 0.000 -0.079
8 1 4s 1.87176 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00499 0.000 -0.000 0.005
8 3 4py 1.39601 0.07760 0.000 -0.000 -0.078
8 4 4pz 1.69811 0.02264 -0.005 0.000 -0.022
8 5 4px 1.81162 0.03026 0.004 -0.000 0.030
8 6 4py 0.14460 0.00482 -0.000 0.000 0.005
8 7 4pz 0.01472 0.00775 0.001 -0.000 -0.008
8 8 4px -0.00344 0.01079 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01207 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01265 0.00242 0.000 -0.000 0.002
8 Total 7.03130 0.07858 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 159
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.454041 0.000000 0.000000
-3.227021 5.589364 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.454041 6.454041 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.1996
<dSpData1D:S at geom step 159
<sparsity:sparsity for geom step 159
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 160
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 159
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00127 -0.00094 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.430 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202326 -3933.202232 -3933.202232 0.000212 -4.712096 0.004266
spin moment: {S} , |S| = { -0.00127 -0.00093 6.00346 } 6.00346
scf: 2 -3933.202148 -3933.202210 -3933.202210 0.000272 -4.712134 0.014731
spin moment: {S} , |S| = { -0.00126 -0.00093 6.00346 } 6.00346
scf: 3 -3933.202247 -3933.202234 -3933.202234 0.000224 -4.712100 0.000424
spin moment: {S} , |S| = { -0.00127 -0.00093 6.00346 } 6.00346
scf: 4 -3933.202233 -3933.202234 -3933.202234 0.000008 -4.712101 0.000188
spin moment: {S} , |S| = { -0.00126 -0.00093 6.00346 } 6.00346
scf: 5 -3933.202234 -3933.202234 -3933.202234 0.000007 -4.712101 0.000040
spin moment: {S} , |S| = { -0.00126 -0.00093 6.00346 } 6.00346
scf: 6 -3933.202234 -3933.202234 -3933.202234 0.000002 -4.712101 0.000026
spin moment: {S} , |S| = { -0.00126 -0.00093 6.00346 } 6.00346
scf: 7 -3933.202234 -3933.202234 -3933.202234 0.000001 -4.712101 0.000019
spin moment: {S} , |S| = { -0.00126 -0.00093 6.00346 } 6.00346
scf: 8 -3933.202234 -3933.202234 -3933.202234 0.000002 -4.712101 0.000007
spin moment: {S} , |S| = { -0.00126 -0.00093 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000020818
max |H_out - H_in| (eV) : 0.0000068178
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2022
spin moment: {S} , |S| = { -0.00126 -0.00093 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.007803 0.000134 -0.002602
2 -0.002595 0.007639 0.013290
3 0.005756 0.004428 -0.001460
4 0.003428 -0.010174 -0.003318
5 0.005316 -0.003391 0.000316
6 0.004280 -0.004796 -0.004497
7 -0.004265 0.000710 -0.000378
8 0.008873 0.000220 -0.002159
----------------------------------------
Tot 0.012990 -0.005230 -0.000808
----------------------------------------
Max 0.013290
Res 0.005378 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.013290 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.09 -0.06 -0.01 0.01 0.06
(Free)E + p*V (eV/cell) -3933.1987
Target enthalpy (eV/cell) -3933.2022
siesta: Stress tensor (static) (eV/Ang**3):
-0.000026 0.000035 0.000008
0.000035 0.000056 -0.000008
0.000008 -0.000008 -0.000039
siesta: Pressure (static): 0.00525775 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000026 0.000035 0.000008
0.000035 0.000056 -0.000008
0.000008 -0.000008 -0.000039
siesta: Pressure (total): 0.00525775 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26094 0.03207 -0.000 -0.000 0.032
1 2 4s 0.84773 0.04272 -0.000 -0.000 0.043
1 3 4py 0.21187 0.03216 -0.000 -0.000 0.032
1 4 4pz 0.21813 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21169 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11937 0.68344 0.008 -0.000 0.683
1 7 3dyz 1.01990 0.40941 -0.009 -0.000 0.409
1 8 3dz2 1.19312 0.93740 -0.000 -0.000 0.937
1 9 3dxz 1.01958 0.41004 0.009 -0.000 0.410
1 10 3dx2-y2 1.11887 0.68268 -0.008 -0.000 0.683
1 11 3dxy -0.15800 0.01807 -0.004 -0.000 -0.018
1 12 3dyz -0.18239 0.00556 0.004 -0.000 0.004
1 13 3dz2 -0.11320 0.02317 0.000 0.000 -0.023
1 14 3dxz -0.18179 0.00571 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15802 0.01810 0.004 0.000 -0.018
1 Total 5.90591 3.23695 -0.001 -0.001 3.237
2 1 4s -0.26063 0.03207 -0.000 -0.000 0.032
2 2 4s 0.84730 0.04277 -0.000 -0.000 0.043
2 3 4py 0.21182 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21814 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21181 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11919 0.68343 0.008 -0.000 0.683
2 7 3dyz 1.01956 0.40956 -0.009 -0.000 0.409
2 8 3dz2 1.19290 0.93736 -0.000 -0.000 0.937
2 9 3dxz 1.01985 0.41010 0.009 -0.000 0.410
2 10 3dx2-y2 1.11891 0.68269 -0.008 -0.000 0.683
2 11 3dxy -0.15798 0.01808 -0.004 0.000 -0.018
2 12 3dyz -0.18218 0.00562 0.004 0.000 0.004
2 13 3dz2 -0.11303 0.02307 0.000 0.000 -0.023
2 14 3dxz -0.18196 0.00566 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15796 0.01801 0.004 -0.000 -0.018
2 Total 5.90574 3.23737 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81165 6.47432 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87171 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04358 0.00500 -0.000 0.000 0.005
3 3 4py 1.70602 0.00474 0.000 0.004 0.003
3 4 4pz 1.69884 0.02181 0.003 -0.004 -0.021
3 5 4px 1.49920 0.05050 -0.002 -0.000 -0.050
3 6 4py 0.03425 0.00685 0.000 -0.001 -0.007
3 7 4pz 0.01491 0.00781 -0.001 0.001 -0.008
3 8 4px 0.10825 0.00099 0.000 -0.000 0.001
3 9 4Pdxy 0.01233 0.00252 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00250 0.000 -0.000 0.003
3 12 4Pdxz 0.00946 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00267 -0.000 0.000 0.003
3 Total 7.03111 0.07774 0.000 -0.000 -0.078
4 1 4s 1.87176 0.01138 0.000 0.000 -0.011
4 2 4s 0.04355 0.00502 -0.000 -0.000 0.005
4 3 4py 1.70703 0.00457 0.000 -0.004 0.002
4 4 4pz 1.70084 0.02181 0.003 0.004 -0.021
4 5 4px 1.49889 0.05131 -0.002 0.000 -0.051
4 6 4py 0.03343 0.00676 0.000 0.001 -0.007
4 7 4pz 0.01393 0.00774 -0.001 -0.001 -0.008
4 8 4px 0.10792 0.00116 0.001 0.000 0.001
4 9 4Pdxy 0.01230 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01199 0.00246 0.000 0.000 0.002
4 12 4Pdxz 0.00946 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
4 Total 7.03160 0.07870 0.000 0.000 -0.079
5 1 4s 1.87187 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04349 0.00501 0.000 -0.000 0.005
5 3 4py 1.39671 0.07773 0.000 0.000 -0.078
5 4 4pz 1.70010 0.02191 -0.005 0.000 -0.021
5 5 4px 1.81013 0.02953 0.004 -0.000 0.029
5 6 4py 0.14438 0.00495 -0.000 0.000 0.005
5 7 4pz 0.01415 0.00776 0.001 -0.000 -0.008
5 8 4px -0.00326 0.01070 -0.001 0.000 -0.011
5 9 4Pdxy 0.01124 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00974 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01201 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01264 0.00244 0.000 -0.000 0.002
5 Total 7.03179 0.07850 -0.001 0.000 -0.078
6 1 4s 1.87172 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04357 0.00499 -0.000 0.000 0.005
6 3 4py 1.70624 0.00460 0.000 0.004 0.003
6 4 4pz 1.69901 0.02202 0.003 -0.004 -0.021
6 5 4px 1.50056 0.05078 -0.002 -0.000 -0.051
6 6 4py 0.03399 0.00684 0.000 -0.001 -0.007
6 7 4pz 0.01454 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10723 0.00111 0.000 -0.000 0.001
6 9 4Pdxy 0.01233 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03121 0.07843 0.000 -0.000 -0.078
7 1 4s 1.87169 0.01136 0.000 0.000 -0.011
7 2 4s 0.04357 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70747 0.00471 0.000 -0.004 0.003
7 4 4pz 1.69971 0.02230 0.003 0.004 -0.022
7 5 4px 1.49961 0.05121 -0.002 0.000 -0.051
7 6 4py 0.03338 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01414 0.00774 -0.001 -0.001 -0.008
7 8 4px 0.10748 0.00117 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00248 -0.000 -0.000 0.002
7 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
7 Total 7.03139 0.07894 0.000 0.000 -0.079
8 1 4s 1.87176 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00499 0.000 -0.000 0.005
8 3 4py 1.39593 0.07759 0.000 0.000 -0.078
8 4 4pz 1.69810 0.02262 -0.005 0.000 -0.022
8 5 4px 1.81156 0.03026 0.004 -0.000 0.030
8 6 4py 0.14465 0.00481 -0.000 0.000 0.005
8 7 4pz 0.01474 0.00776 0.001 -0.000 -0.008
8 8 4px -0.00340 0.01080 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01207 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
8 Total 7.03126 0.07858 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
cgvc: Finished line minimization 23. Mean atomic displacement = 0.0014
====================================
Begin CG opt. move = 160
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453693 0.000000 0.000000
-3.226847 5.589062 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453693 6.453693 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.0829
<dSpData1D:S at geom step 160
<sparsity:sparsity for geom step 160
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 161
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 160
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00126 -0.00093 6.00338 } 6.00338
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.586 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200036 -3933.202264 -3933.202264 0.000470 -4.711742 0.007206
spin moment: {S} , |S| = { -0.00126 -0.00093 6.00346 } 6.00346
scf: 2 -3933.202138 -3933.202223 -3933.202223 0.000373 -4.711173 0.022571
spin moment: {S} , |S| = { -0.00126 -0.00093 6.00345 } 6.00345
scf: 3 -3933.202264 -3933.202267 -3933.202267 0.000308 -4.711211 0.000917
spin moment: {S} , |S| = { -0.00126 -0.00093 6.00346 } 6.00346
scf: 4 -3933.202268 -3933.202267 -3933.202267 0.000016 -4.711197 0.000346
spin moment: {S} , |S| = { -0.00126 -0.00093 6.00346 } 6.00346
scf: 5 -3933.202267 -3933.202267 -3933.202267 0.000008 -4.711192 0.000117
spin moment: {S} , |S| = { -0.00126 -0.00093 6.00346 } 6.00346
scf: 6 -3933.202267 -3933.202267 -3933.202267 0.000008 -4.711181 0.000052
spin moment: {S} , |S| = { -0.00126 -0.00093 6.00346 } 6.00346
scf: 7 -3933.202267 -3933.202267 -3933.202267 0.000002 -4.711179 0.000041
spin moment: {S} , |S| = { -0.00126 -0.00093 6.00346 } 6.00346
scf: 8 -3933.202267 -3933.202267 -3933.202267 0.000003 -4.711176 0.000016
spin moment: {S} , |S| = { -0.00126 -0.00092 6.00346 } 6.00346
scf: 9 -3933.202267 -3933.202267 -3933.202267 0.000001 -4.711176 0.000010
spin moment: {S} , |S| = { -0.00125 -0.00092 6.00346 } 6.00346
scf: 10 -3933.202267 -3933.202267 -3933.202267 0.000000 -4.711176 0.000004
spin moment: {S} , |S| = { -0.00125 -0.00092 6.00346 } 6.00346
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000003695
max |H_out - H_in| (eV) : 0.0000038897
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2023
spin moment: {S} , |S| = { -0.00125 -0.00092 6.00346 } 6.00346
siesta: Atomic forces (eV/Ang):
1 -0.000753 -0.005630 0.000500
2 0.003709 0.005804 0.000838
3 0.001566 0.003003 -0.000708
4 -0.000661 -0.007326 -0.002153
5 0.003703 -0.001461 -0.000030
6 0.002743 -0.001571 -0.000246
7 -0.004109 0.000286 0.000082
8 0.006789 0.001793 -0.002054
----------------------------------------
Tot 0.012988 -0.005103 -0.003771
----------------------------------------
Max 0.007326
Res 0.003213 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.007326 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.07 -0.07 -0.01 -0.00 0.06
(Free)E + p*V (eV/cell) -3933.1909
Target enthalpy (eV/cell) -3933.2023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000029 0.000035 -0.000001
0.000035 0.000041 -0.000009
-0.000001 -0.000009 -0.000044
siesta: Pressure (static): 0.01686792 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000029 0.000035 -0.000001
0.000035 0.000041 -0.000009
-0.000001 -0.000009 -0.000044
siesta: Pressure (total): 0.01686792 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26093 0.03208 -0.000 -0.000 0.032
1 2 4s 0.84775 0.04271 -0.000 -0.000 0.043
1 3 4py 0.21185 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21814 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21170 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11931 0.68345 0.008 -0.000 0.683
1 7 3dyz 1.01985 0.40938 -0.009 -0.000 0.409
1 8 3dz2 1.19318 0.93744 -0.000 -0.000 0.937
1 9 3dxz 1.01965 0.41004 0.009 -0.000 0.410
1 10 3dx2-y2 1.11902 0.68272 -0.008 -0.000 0.683
1 11 3dxy -0.15799 0.01811 -0.004 -0.000 -0.018
1 12 3dyz -0.18233 0.00559 0.004 -0.000 0.004
1 13 3dz2 -0.11325 0.02321 0.000 0.000 -0.023
1 14 3dxz -0.18187 0.00567 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15810 0.01812 0.004 0.000 -0.018
1 Total 5.90597 3.23689 -0.001 -0.001 3.237
2 1 4s -0.26074 0.03207 -0.000 -0.000 0.032
2 2 4s 0.84748 0.04274 -0.000 -0.000 0.043
2 3 4py 0.21181 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21179 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11925 0.68348 0.008 -0.000 0.683
2 7 3dyz 1.01955 0.40940 -0.009 -0.000 0.409
2 8 3dz2 1.19305 0.93741 -0.000 -0.000 0.937
2 9 3dxz 1.01991 0.41014 0.009 -0.000 0.410
2 10 3dx2-y2 1.11899 0.68270 -0.008 -0.000 0.683
2 11 3dxy -0.15797 0.01811 -0.004 0.000 -0.018
2 12 3dyz -0.18214 0.00563 0.004 0.000 0.004
2 13 3dz2 -0.11315 0.02315 0.000 0.000 -0.023
2 14 3dxz -0.18204 0.00564 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15806 0.01807 0.004 -0.000 -0.018
2 Total 5.90587 3.23714 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81184 6.47403 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87173 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04357 0.00500 -0.000 0.000 0.005
3 3 4py 1.70606 0.00472 0.000 0.004 0.003
3 4 4pz 1.69901 0.02180 0.003 -0.004 -0.021
3 5 4px 1.49947 0.05062 -0.002 -0.000 -0.051
3 6 4py 0.03418 0.00685 0.000 -0.001 -0.007
3 7 4pz 0.01479 0.00781 -0.001 0.001 -0.008
3 8 4px 0.10803 0.00103 0.000 -0.000 0.001
3 9 4Pdxy 0.01233 0.00252 -0.000 0.000 0.003
3 10 4Pdyz 0.00889 0.00146 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00250 0.000 -0.000 0.002
3 12 4Pdxz 0.00946 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00266 -0.000 0.000 0.003
3 Total 7.03117 0.07787 0.000 -0.000 -0.078
4 1 4s 1.87178 0.01138 0.000 0.000 -0.011
4 2 4s 0.04354 0.00502 -0.000 -0.000 0.005
4 3 4py 1.70684 0.00457 0.000 -0.004 0.002
4 4 4pz 1.70070 0.02187 0.003 0.004 -0.021
4 5 4px 1.49939 0.05127 -0.002 0.000 -0.051
4 6 4py 0.03355 0.00679 0.000 0.001 -0.007
4 7 4pz 0.01394 0.00774 -0.001 -0.001 -0.008
4 8 4px 0.10764 0.00118 0.001 0.000 0.001
4 9 4Pdxy 0.01230 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01199 0.00246 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
4 Total 7.03163 0.07872 0.000 0.000 -0.079
5 1 4s 1.87183 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04351 0.00501 0.000 -0.000 0.005
5 3 4py 1.39650 0.07767 0.000 -0.000 -0.078
5 4 4pz 1.69977 0.02196 -0.005 0.000 -0.021
5 5 4px 1.81025 0.02968 0.004 -0.000 0.029
5 6 4py 0.14450 0.00492 -0.000 0.000 0.005
5 7 4pz 0.01428 0.00776 0.001 -0.000 -0.008
5 8 4px -0.00324 0.01072 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00244 0.000 -0.000 0.002
5 Total 7.03165 0.07838 -0.001 0.000 -0.078
6 1 4s 1.87166 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04359 0.00498 -0.000 0.000 0.005
6 3 4py 1.70616 0.00469 0.000 0.004 0.003
6 4 4pz 1.69879 0.02198 0.003 -0.004 -0.021
6 5 4px 1.49989 0.05073 -0.002 -0.000 -0.051
6 6 4py 0.03411 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01471 0.00782 -0.001 0.001 -0.008
6 8 4px 0.10760 0.00106 0.000 -0.000 0.001
6 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00949 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
6 Total 7.03092 0.07825 0.000 -0.000 -0.078
7 1 4s 1.87170 0.01136 0.000 0.000 -0.011
7 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70741 0.00470 0.000 -0.004 0.003
7 4 4pz 1.69973 0.02227 0.003 0.004 -0.022
7 5 4px 1.49964 0.05117 -0.002 0.000 -0.051
7 6 4py 0.03341 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01415 0.00774 -0.001 -0.001 -0.008
7 8 4px 0.10747 0.00116 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00264 -0.000 -0.000 0.003
7 Total 7.03141 0.07887 0.000 0.000 -0.079
8 1 4s 1.87175 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00499 0.000 -0.000 0.005
8 3 4py 1.39616 0.07759 0.000 0.000 -0.078
8 4 4pz 1.69844 0.02248 -0.005 0.000 -0.022
8 5 4px 1.81134 0.03015 0.004 -0.000 0.030
8 6 4py 0.14453 0.00484 -0.000 0.000 0.005
8 7 4pz 0.01463 0.00776 0.001 -0.000 -0.008
8 8 4px -0.00340 0.01078 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01207 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
8 Total 7.03136 0.07850 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00346 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 161
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453345 0.000000 0.000000
-3.226673 5.588761 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453345 6.453345 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.9662
<dSpData1D:S at geom step 161
<sparsity:sparsity for geom step 161
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 162
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 161
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00125 -0.00092 6.00338 } 6.00338
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.743 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200026 -3933.202265 -3933.202265 0.001084 -4.710868 0.007207
spin moment: {S} , |S| = { -0.00125 -0.00092 6.00345 } 6.00345
scf: 2 -3933.202140 -3933.202224 -3933.202224 0.000374 -4.710303 0.022581
spin moment: {S} , |S| = { -0.00125 -0.00092 6.00345 } 6.00345
scf: 3 -3933.202265 -3933.202268 -3933.202268 0.000309 -4.710846 0.000916
spin moment: {S} , |S| = { -0.00125 -0.00092 6.00345 } 6.00345
scf: 4 -3933.202269 -3933.202269 -3933.202269 0.000016 -4.710832 0.000344
spin moment: {S} , |S| = { -0.00125 -0.00092 6.00345 } 6.00345
scf: 5 -3933.202268 -3933.202269 -3933.202269 0.000008 -4.710826 0.000117
spin moment: {S} , |S| = { -0.00125 -0.00092 6.00345 } 6.00345
scf: 6 -3933.202269 -3933.202269 -3933.202269 0.000007 -4.710816 0.000053
spin moment: {S} , |S| = { -0.00124 -0.00092 6.00345 } 6.00345
scf: 7 -3933.202269 -3933.202269 -3933.202269 0.000002 -4.710813 0.000042
spin moment: {S} , |S| = { -0.00124 -0.00092 6.00345 } 6.00345
scf: 8 -3933.202269 -3933.202269 -3933.202269 0.000003 -4.710811 0.000016
spin moment: {S} , |S| = { -0.00124 -0.00092 6.00345 } 6.00345
scf: 9 -3933.202269 -3933.202269 -3933.202269 0.000001 -4.710811 0.000010
spin moment: {S} , |S| = { -0.00124 -0.00091 6.00345 } 6.00345
scf: 10 -3933.202269 -3933.202269 -3933.202269 0.000000 -4.710811 0.000004
spin moment: {S} , |S| = { -0.00124 -0.00091 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000003233
max |H_out - H_in| (eV) : 0.0000038730
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2023
spin moment: {S} , |S| = { -0.00124 -0.00091 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.006588 -0.011456 0.003253
2 0.010712 0.003267 -0.011841
3 -0.002614 0.001579 0.000041
4 -0.004735 -0.004470 -0.001017
5 0.002097 0.000472 -0.000377
6 0.001193 0.001659 0.004013
7 -0.003952 -0.000135 0.000545
8 0.004709 0.003361 -0.001946
----------------------------------------
Tot 0.013998 -0.005724 -0.007329
----------------------------------------
Max 0.011841
Res 0.004924 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.011841 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.04 -0.08 -0.02 -0.02 0.05
(Free)E + p*V (eV/cell) -3933.1830
Target enthalpy (eV/cell) -3933.2023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000031 0.000034 -0.000010
0.000034 0.000026 -0.000010
-0.000010 -0.000010 -0.000049
siesta: Pressure (static): 0.02853299 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000031 0.000034 -0.000010
0.000034 0.000026 -0.000010
-0.000010 -0.000010 -0.000049
siesta: Pressure (total): 0.02853299 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26092 0.03208 -0.000 -0.000 0.032
1 2 4s 0.84777 0.04270 -0.000 -0.000 0.043
1 3 4py 0.21183 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21814 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21172 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11925 0.68346 0.008 -0.000 0.683
1 7 3dyz 1.01980 0.40934 -0.009 -0.000 0.409
1 8 3dz2 1.19325 0.93747 -0.000 -0.000 0.937
1 9 3dxz 1.01972 0.41004 0.009 -0.000 0.410
1 10 3dx2-y2 1.11917 0.68277 -0.008 -0.000 0.683
1 11 3dxy -0.15797 0.01815 -0.004 -0.000 -0.018
1 12 3dyz -0.18227 0.00561 0.004 -0.000 0.004
1 13 3dz2 -0.11331 0.02325 0.000 0.000 -0.023
1 14 3dxz -0.18195 0.00564 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15818 0.01813 0.004 0.000 -0.018
1 Total 5.90604 3.23682 -0.001 -0.001 3.237
2 1 4s -0.26085 0.03208 -0.000 -0.000 0.032
2 2 4s 0.84767 0.04271 -0.000 -0.000 0.043
2 3 4py 0.21179 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21177 0.03216 0.000 -0.000 0.032
2 6 3dxy 1.11931 0.68354 0.008 -0.000 0.683
2 7 3dyz 1.01953 0.40924 -0.009 -0.000 0.409
2 8 3dz2 1.19320 0.93746 -0.000 -0.000 0.937
2 9 3dxz 1.01997 0.41019 0.009 -0.000 0.410
2 10 3dx2-y2 1.11907 0.68270 -0.008 -0.000 0.683
2 11 3dxy -0.15797 0.01813 -0.004 0.000 -0.018
2 12 3dyz -0.18210 0.00564 0.004 0.000 0.004
2 13 3dz2 -0.11327 0.02323 0.000 0.000 -0.023
2 14 3dxz -0.18211 0.00561 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15816 0.01813 0.004 -0.000 -0.018
2 Total 5.90600 3.23692 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81204 6.47374 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87175 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00500 -0.000 0.000 0.005
3 3 4py 1.70611 0.00470 0.000 0.004 0.003
3 4 4pz 1.69918 0.02180 0.003 -0.004 -0.021
3 5 4px 1.49973 0.05075 -0.002 -0.000 -0.051
3 6 4py 0.03411 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01467 0.00780 -0.001 0.001 -0.008
3 8 4px 0.10781 0.00108 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00266 -0.000 0.000 0.003
3 Total 7.03124 0.07800 0.000 -0.000 -0.078
4 1 4s 1.87179 0.01137 0.000 0.000 -0.011
4 2 4s 0.04353 0.00501 -0.000 -0.000 0.005
4 3 4py 1.70665 0.00457 0.000 -0.004 0.002
4 4 4pz 1.70055 0.02193 0.003 0.004 -0.021
4 5 4px 1.49989 0.05123 -0.002 0.000 -0.051
4 6 4py 0.03366 0.00682 0.000 0.001 -0.007
4 7 4pz 0.01396 0.00774 -0.001 -0.001 -0.008
4 8 4px 0.10736 0.00121 0.000 0.000 0.001
4 9 4Pdxy 0.01230 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01200 0.00246 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
4 Total 7.03166 0.07874 0.000 0.000 -0.079
5 1 4s 1.87179 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00501 0.000 -0.000 0.005
5 3 4py 1.39630 0.07761 0.000 -0.000 -0.078
5 4 4pz 1.69944 0.02201 -0.005 0.000 -0.021
5 5 4px 1.81036 0.02983 0.004 -0.000 0.030
5 6 4py 0.14461 0.00489 -0.000 0.000 0.005
5 7 4pz 0.01441 0.00776 0.001 -0.000 -0.008
5 8 4px -0.00321 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01203 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00243 0.000 -0.000 0.002
5 Total 7.03152 0.07827 -0.001 0.000 -0.078
6 1 4s 1.87160 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04361 0.00498 -0.000 0.000 0.005
6 3 4py 1.70607 0.00479 0.000 0.004 0.003
6 4 4pz 1.69856 0.02195 0.003 -0.004 -0.021
6 5 4px 1.49923 0.05067 -0.002 -0.000 -0.051
6 6 4py 0.03423 0.00691 0.000 -0.001 -0.007
6 7 4pz 0.01488 0.00784 -0.001 0.001 -0.008
6 8 4px 0.10797 0.00101 0.000 -0.000 0.001
6 9 4Pdxy 0.01236 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00891 0.00146 0.000 -0.000 0.001
6 11 4Pdz2 0.01208 0.00250 0.000 -0.000 0.002
6 12 4Pdxz 0.00950 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01165 0.00266 -0.000 0.000 0.003
6 Total 7.03064 0.07807 0.000 -0.000 -0.078
7 1 4s 1.87171 0.01136 0.000 0.000 -0.011
7 2 4s 0.04355 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70736 0.00470 0.000 -0.004 0.003
7 4 4pz 1.69974 0.02224 0.003 0.004 -0.022
7 5 4px 1.49968 0.05112 -0.002 0.000 -0.051
7 6 4py 0.03345 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01416 0.00775 -0.001 -0.001 -0.008
7 8 4px 0.10745 0.00114 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00891 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00264 -0.000 -0.000 0.003
7 Total 7.03144 0.07879 0.000 0.000 -0.079
8 1 4s 1.87174 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00499 0.000 -0.000 0.005
8 3 4py 1.39640 0.07758 0.000 0.000 -0.078
8 4 4pz 1.69877 0.02234 -0.005 0.000 -0.022
8 5 4px 1.81113 0.03004 0.004 -0.000 0.030
8 6 4py 0.14441 0.00486 -0.000 0.000 0.005
8 7 4pz 0.01451 0.00777 0.001 -0.000 -0.008
8 8 4px -0.00339 0.01076 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
8 Total 7.03146 0.07843 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 162
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453521 0.000000 0.000000
-3.226761 5.588914 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453521 6.453521 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1082.0253
<dSpData1D:S at geom step 162
<sparsity:sparsity for geom step 162
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 163
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 162
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00124 -0.00091 6.00349 } 6.00349
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.663 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203401 -3933.202271 -3933.202271 0.000238 -4.710954 0.003649
spin moment: {S} , |S| = { -0.00124 -0.00091 6.00345 } 6.00345
scf: 2 -3933.202229 -3933.202260 -3933.202260 0.000189 -4.710993 0.011428
spin moment: {S} , |S| = { -0.00123 -0.00091 6.00345 } 6.00345
scf: 3 -3933.202279 -3933.202272 -3933.202272 0.000156 -4.710965 0.000464
spin moment: {S} , |S| = { -0.00124 -0.00091 6.00345 } 6.00345
scf: 4 -3933.202272 -3933.202272 -3933.202272 0.000008 -4.710972 0.000168
spin moment: {S} , |S| = { -0.00123 -0.00091 6.00345 } 6.00345
scf: 5 -3933.202272 -3933.202272 -3933.202272 0.000004 -4.710975 0.000059
spin moment: {S} , |S| = { -0.00123 -0.00091 6.00345 } 6.00345
scf: 6 -3933.202272 -3933.202272 -3933.202272 0.000004 -4.710980 0.000026
spin moment: {S} , |S| = { -0.00123 -0.00090 6.00345 } 6.00345
scf: 7 -3933.202272 -3933.202272 -3933.202272 0.000001 -4.710981 0.000021
spin moment: {S} , |S| = { -0.00123 -0.00090 6.00345 } 6.00345
scf: 8 -3933.202272 -3933.202272 -3933.202272 0.000001 -4.710983 0.000009
spin moment: {S} , |S| = { -0.00123 -0.00090 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000014466
max |H_out - H_in| (eV) : 0.0000092615
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2023
spin moment: {S} , |S| = { -0.00123 -0.00090 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.002822 -0.008527 0.001904
2 0.007084 0.004633 -0.005417
3 -0.000497 0.002302 -0.000336
4 -0.002675 -0.005923 -0.001588
5 0.002916 -0.000507 -0.000199
6 0.001979 0.000026 0.001852
7 -0.004032 0.000077 0.000312
8 0.005765 0.002568 -0.002000
----------------------------------------
Tot 0.013362 -0.005351 -0.005472
----------------------------------------
Max 0.008527
Res 0.003606 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.008527 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.05 -0.07 -0.02 -0.01 0.06
(Free)E + p*V (eV/cell) -3933.1870
Target enthalpy (eV/cell) -3933.2023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000030 0.000034 -0.000006
0.000034 0.000034 -0.000009
-0.000006 -0.000009 -0.000046
siesta: Pressure (static): 0.02261465 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000030 0.000034 -0.000006
0.000034 0.000034 -0.000009
-0.000006 -0.000009 -0.000046
siesta: Pressure (total): 0.02261465 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26092 0.03208 -0.000 -0.000 0.032
1 2 4s 0.84776 0.04271 -0.000 -0.000 0.043
1 3 4py 0.21184 0.03215 -0.000 -0.000 0.032
1 4 4pz 0.21814 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21171 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11928 0.68346 0.008 -0.000 0.683
1 7 3dyz 1.01982 0.40936 -0.009 -0.000 0.409
1 8 3dz2 1.19322 0.93745 -0.000 -0.000 0.937
1 9 3dxz 1.01968 0.41004 0.009 -0.000 0.410
1 10 3dx2-y2 1.11909 0.68275 -0.008 -0.000 0.683
1 11 3dxy -0.15798 0.01813 -0.004 -0.000 -0.018
1 12 3dyz -0.18230 0.00560 0.004 -0.000 0.004
1 13 3dz2 -0.11328 0.02323 0.000 0.000 -0.023
1 14 3dxz -0.18191 0.00566 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15814 0.01812 0.004 0.000 -0.018
1 Total 5.90601 3.23685 -0.001 -0.001 3.237
2 1 4s -0.26079 0.03207 -0.000 -0.000 0.032
2 2 4s 0.84758 0.04273 -0.000 -0.000 0.043
2 3 4py 0.21180 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21178 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11928 0.68351 0.008 -0.000 0.683
2 7 3dyz 1.01954 0.40932 -0.009 -0.000 0.409
2 8 3dz2 1.19312 0.93743 -0.000 -0.000 0.937
2 9 3dxz 1.01994 0.41016 0.009 -0.000 0.410
2 10 3dx2-y2 1.11903 0.68270 -0.008 -0.000 0.683
2 11 3dxy -0.15797 0.01812 -0.004 0.000 -0.018
2 12 3dyz -0.18212 0.00564 0.004 0.000 0.004
2 13 3dz2 -0.11321 0.02319 0.000 0.000 -0.023
2 14 3dxz -0.18208 0.00562 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15811 0.01810 0.004 -0.000 -0.018
2 Total 5.90594 3.23703 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81194 6.47388 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87174 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00500 -0.000 0.000 0.005
3 3 4py 1.70609 0.00471 0.000 0.004 0.003
3 4 4pz 1.69909 0.02180 0.003 -0.004 -0.021
3 5 4px 1.49960 0.05069 -0.002 -0.000 -0.051
3 6 4py 0.03414 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01473 0.00780 -0.001 0.001 -0.008
3 8 4px 0.10792 0.00106 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00252 -0.000 0.000 0.003
3 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01161 0.00266 -0.000 0.000 0.003
3 Total 7.03121 0.07793 0.000 -0.000 -0.078
4 1 4s 1.87178 0.01138 0.000 0.000 -0.011
4 2 4s 0.04354 0.00502 -0.000 -0.000 0.005
4 3 4py 1.70675 0.00457 0.000 -0.004 0.002
4 4 4pz 1.70063 0.02190 0.003 0.004 -0.021
4 5 4px 1.49964 0.05125 -0.002 0.000 -0.051
4 6 4py 0.03360 0.00680 0.000 0.001 -0.007
4 7 4pz 0.01395 0.00774 -0.001 -0.001 -0.008
4 8 4px 0.10750 0.00119 0.000 0.000 0.001
4 9 4Pdxy 0.01230 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01200 0.00246 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
4 Total 7.03164 0.07873 0.000 0.000 -0.079
5 1 4s 1.87181 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04352 0.00501 0.000 -0.000 0.005
5 3 4py 1.39640 0.07764 0.000 -0.000 -0.078
5 4 4pz 1.69961 0.02199 -0.005 0.000 -0.021
5 5 4px 1.81030 0.02975 0.004 -0.000 0.029
5 6 4py 0.14455 0.00490 -0.000 0.000 0.005
5 7 4pz 0.01434 0.00776 0.001 -0.000 -0.008
5 8 4px -0.00322 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01203 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01265 0.00244 0.000 -0.000 0.002
5 Total 7.03159 0.07833 -0.001 0.000 -0.078
6 1 4s 1.87163 0.01133 0.000 -0.000 -0.011
6 2 4s 0.04360 0.00498 -0.000 0.000 0.005
6 3 4py 1.70611 0.00474 0.000 0.004 0.003
6 4 4pz 1.69867 0.02197 0.003 -0.004 -0.021
6 5 4px 1.49956 0.05070 -0.002 -0.000 -0.051
6 6 4py 0.03417 0.00689 0.000 -0.001 -0.007
6 7 4pz 0.01480 0.00783 -0.001 0.001 -0.008
6 8 4px 0.10778 0.00103 0.000 -0.000 0.001
6 9 4Pdxy 0.01235 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01207 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00949 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01164 0.00266 -0.000 0.000 0.003
6 Total 7.03078 0.07816 0.000 -0.000 -0.078
7 1 4s 1.87170 0.01136 0.000 0.000 -0.011
7 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70738 0.00470 0.000 -0.004 0.003
7 4 4pz 1.69974 0.02225 0.003 0.004 -0.022
7 5 4px 1.49966 0.05114 -0.002 0.000 -0.051
7 6 4py 0.03343 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01415 0.00775 -0.001 -0.001 -0.008
7 8 4px 0.10746 0.00115 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00890 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00264 -0.000 -0.000 0.003
7 Total 7.03143 0.07883 0.000 0.000 -0.079
8 1 4s 1.87174 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00499 0.000 -0.000 0.005
8 3 4py 1.39628 0.07759 0.000 0.000 -0.078
8 4 4pz 1.69860 0.02241 -0.005 0.000 -0.022
8 5 4px 1.81124 0.03010 0.004 -0.000 0.030
8 6 4py 0.14447 0.00485 -0.000 0.000 0.005
8 7 4pz 0.01457 0.00776 0.001 -0.000 -0.008
8 8 4px -0.00339 0.01077 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
8 Total 7.03141 0.07846 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 24. Mean atomic displacement = 0.0014
====================================
Begin CG opt. move = 163
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453264 0.000000 0.000000
-3.226632 5.588691 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453264 6.453264 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.9390
<dSpData1D:S at geom step 163
<sparsity:sparsity for geom step 163
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 164
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 163
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00123 -0.00090 6.00339 } 6.00339
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.779 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200649 -3933.202293 -3933.202293 0.000381 -4.710778 0.003406
spin moment: {S} , |S| = { -0.00123 -0.00090 6.00345 } 6.00345
scf: 2 -3933.202224 -3933.202269 -3933.202269 0.000469 -4.710562 0.018984
spin moment: {S} , |S| = { -0.00123 -0.00090 6.00345 } 6.00345
scf: 3 -3933.202288 -3933.202294 -3933.202294 0.000428 -4.710716 0.000721
spin moment: {S} , |S| = { -0.00123 -0.00090 6.00345 } 6.00345
scf: 4 -3933.202294 -3933.202294 -3933.202294 0.000012 -4.710694 0.000197
spin moment: {S} , |S| = { -0.00123 -0.00090 6.00345 } 6.00345
scf: 5 -3933.202294 -3933.202294 -3933.202294 0.000005 -4.710684 0.000082
spin moment: {S} , |S| = { -0.00123 -0.00090 6.00345 } 6.00345
scf: 6 -3933.202294 -3933.202294 -3933.202294 0.000006 -4.710671 0.000044
spin moment: {S} , |S| = { -0.00122 -0.00090 6.00345 } 6.00345
scf: 7 -3933.202294 -3933.202294 -3933.202294 0.000002 -4.710667 0.000038
spin moment: {S} , |S| = { -0.00122 -0.00090 6.00345 } 6.00345
scf: 8 -3933.202294 -3933.202294 -3933.202294 0.000003 -4.710665 0.000013
spin moment: {S} , |S| = { -0.00122 -0.00089 6.00345 } 6.00345
scf: 9 -3933.202294 -3933.202294 -3933.202294 0.000001 -4.710666 0.000004
spin moment: {S} , |S| = { -0.00122 -0.00089 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000013146
max |H_out - H_in| (eV) : 0.0000044543
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2023
spin moment: {S} , |S| = { -0.00122 -0.00089 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.000590 -0.004059 0.003448
2 0.005781 0.001257 -0.001700
3 -0.000769 0.000233 -0.001777
4 -0.001494 -0.005668 -0.001146
5 0.001163 0.001320 -0.001521
6 0.002172 0.001112 0.001778
7 0.001032 -0.001921 -0.001074
8 0.004958 0.002048 -0.000958
----------------------------------------
Tot 0.012254 -0.005678 -0.002950
----------------------------------------
Max 0.005781
Res 0.002551 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.005781 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.03 -0.08 -0.01 -0.02 0.06
(Free)E + p*V (eV/cell) -3933.1825
Target enthalpy (eV/cell) -3933.2023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000028 0.000036 -0.000013
0.000036 0.000021 -0.000008
-0.000013 -0.000008 -0.000048
siesta: Pressure (static): 0.02936580 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000028 0.000036 -0.000013
0.000036 0.000021 -0.000008
-0.000013 -0.000008 -0.000048
siesta: Pressure (total): 0.02936580 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26080 0.03208 -0.000 -0.000 0.032
1 2 4s 0.84761 0.04271 -0.000 -0.000 0.043
1 3 4py 0.21179 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21816 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21178 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11921 0.68345 0.008 -0.000 0.683
1 7 3dyz 1.01971 0.40932 -0.009 -0.000 0.409
1 8 3dz2 1.19319 0.93746 -0.000 -0.000 0.937
1 9 3dxz 1.01979 0.41010 0.009 -0.000 0.410
1 10 3dx2-y2 1.11916 0.68283 -0.008 -0.000 0.683
1 11 3dxy -0.15791 0.01811 -0.004 -0.000 -0.018
1 12 3dyz -0.18219 0.00561 0.004 -0.000 0.004
1 13 3dz2 -0.11326 0.02323 0.000 0.000 -0.023
1 14 3dxz -0.18203 0.00564 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15820 0.01815 0.004 0.000 -0.018
1 Total 5.90599 3.23696 -0.001 -0.001 3.237
2 1 4s -0.26100 0.03208 -0.000 -0.000 0.032
2 2 4s 0.84789 0.04269 -0.000 -0.000 0.043
2 3 4py 0.21172 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21179 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11928 0.68350 0.008 -0.000 0.683
2 7 3dyz 1.01952 0.40920 -0.009 -0.000 0.409
2 8 3dz2 1.19333 0.93749 -0.000 -0.000 0.937
2 9 3dxz 1.02003 0.41009 0.009 -0.000 0.410
2 10 3dx2-y2 1.11918 0.68277 -0.008 -0.000 0.683
2 11 3dxy -0.15797 0.01815 -0.004 0.000 -0.018
2 12 3dyz -0.18208 0.00564 0.004 -0.000 0.004
2 13 3dz2 -0.11338 0.02330 0.000 0.000 -0.023
2 14 3dxz -0.18217 0.00561 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15821 0.01816 0.004 0.000 -0.018
2 Total 5.90610 3.23669 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81208 6.47365 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87172 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04357 0.00500 -0.000 0.000 0.005
3 3 4py 1.70602 0.00471 0.000 0.004 0.003
3 4 4pz 1.69904 0.02184 0.003 -0.004 -0.021
3 5 4px 1.49959 0.05065 -0.002 -0.000 -0.051
3 6 4py 0.03418 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01473 0.00781 -0.001 0.001 -0.008
3 8 4px 0.10791 0.00104 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00252 -0.000 0.000 0.003
3 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00266 -0.000 0.000 0.003
3 Total 7.03113 0.07797 0.000 -0.000 -0.078
4 1 4s 1.87178 0.01137 0.000 0.000 -0.011
4 2 4s 0.04353 0.00501 -0.000 -0.000 0.005
4 3 4py 1.70685 0.00457 0.000 -0.004 0.002
4 4 4pz 1.70061 0.02195 0.003 0.004 -0.021
4 5 4px 1.49979 0.05121 -0.002 0.000 -0.051
4 6 4py 0.03355 0.00680 0.000 0.001 -0.007
4 7 4pz 0.01392 0.00773 -0.001 -0.001 -0.008
4 8 4px 0.10741 0.00118 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01200 0.00246 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
4 Total 7.03170 0.07874 0.000 0.000 -0.079
5 1 4s 1.87175 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04354 0.00500 0.000 -0.000 0.005
5 3 4py 1.39620 0.07754 0.000 -0.000 -0.078
5 4 4pz 1.69938 0.02191 -0.005 0.000 -0.021
5 5 4px 1.81015 0.02983 0.004 -0.000 0.030
5 6 4py 0.14471 0.00486 -0.000 0.000 0.005
5 7 4pz 0.01449 0.00778 0.001 -0.000 -0.008
5 8 4px -0.00312 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01266 0.00244 0.000 -0.000 0.002
5 Total 7.03140 0.07813 -0.001 0.000 -0.078
6 1 4s 1.87165 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04359 0.00499 -0.000 0.000 0.005
6 3 4py 1.70605 0.00471 0.000 0.004 0.003
6 4 4pz 1.69877 0.02198 0.003 -0.004 -0.021
6 5 4px 1.49982 0.05068 -0.002 -0.000 -0.051
6 6 4py 0.03417 0.00689 0.000 -0.001 -0.007
6 7 4pz 0.01473 0.00782 -0.001 0.001 -0.008
6 8 4px 0.10764 0.00104 0.000 -0.000 0.001
6 9 4Pdxy 0.01235 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01207 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00949 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01164 0.00265 -0.000 0.000 0.003
6 Total 7.03086 0.07820 0.000 -0.000 -0.078
7 1 4s 1.87173 0.01136 0.000 0.000 -0.011
7 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70731 0.00468 0.000 -0.004 0.003
7 4 4pz 1.69986 0.02227 0.003 0.004 -0.022
7 5 4px 1.50010 0.05115 -0.002 0.000 -0.051
7 6 4py 0.03345 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01407 0.00773 -0.001 -0.001 -0.008
7 8 4px 0.10721 0.00118 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00248 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01202 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00264 -0.000 -0.000 0.003
7 Total 7.03158 0.07886 0.000 0.000 -0.079
8 1 4s 1.87171 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00499 0.000 -0.000 0.005
8 3 4py 1.39611 0.07752 0.000 -0.000 -0.078
8 4 4pz 1.69846 0.02232 -0.005 0.000 -0.022
8 5 4px 1.81095 0.03013 0.004 -0.000 0.030
8 6 4py 0.14461 0.00482 -0.000 0.000 0.005
8 7 4pz 0.01469 0.00778 0.001 -0.000 -0.008
8 8 4px -0.00325 0.01078 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01207 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
8 Total 7.03123 0.07830 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 164
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453006 0.000000 0.000000
-3.226503 5.588468 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453006 6.453006 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8527
<dSpData1D:S at geom step 164
<sparsity:sparsity for geom step 164
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 165
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 164
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00122 -0.00089 6.00339 } 6.00339
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.895 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200649 -3933.202301 -3933.202301 0.001084 -4.710273 0.003413
spin moment: {S} , |S| = { -0.00122 -0.00089 6.00345 } 6.00345
scf: 2 -3933.202234 -3933.202277 -3933.202277 0.000472 -4.709657 0.019089
spin moment: {S} , |S| = { -0.00122 -0.00089 6.00345 } 6.00345
scf: 3 -3933.202296 -3933.202302 -3933.202302 0.000431 -4.710241 0.000721
spin moment: {S} , |S| = { -0.00122 -0.00089 6.00345 } 6.00345
scf: 4 -3933.202303 -3933.202303 -3933.202303 0.000012 -4.710226 0.000197
spin moment: {S} , |S| = { -0.00122 -0.00089 6.00345 } 6.00345
scf: 5 -3933.202303 -3933.202303 -3933.202303 0.000005 -4.710217 0.000083
spin moment: {S} , |S| = { -0.00122 -0.00089 6.00345 } 6.00345
scf: 6 -3933.202303 -3933.202303 -3933.202303 0.000006 -4.710202 0.000044
spin moment: {S} , |S| = { -0.00121 -0.00089 6.00345 } 6.00345
scf: 7 -3933.202303 -3933.202303 -3933.202303 0.000002 -4.710198 0.000038
spin moment: {S} , |S| = { -0.00121 -0.00089 6.00345 } 6.00345
scf: 8 -3933.202303 -3933.202303 -3933.202303 0.000003 -4.710195 0.000013
spin moment: {S} , |S| = { -0.00121 -0.00088 6.00345 } 6.00345
scf: 9 -3933.202303 -3933.202303 -3933.202303 0.000001 -4.710196 0.000004
spin moment: {S} , |S| = { -0.00121 -0.00088 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000013134
max |H_out - H_in| (eV) : 0.0000044607
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2023
spin moment: {S} , |S| = { -0.00121 -0.00088 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.003625 -0.000116 0.005070
2 0.004942 -0.002369 0.002036
3 -0.001042 -0.001836 -0.003218
4 -0.000317 -0.005413 -0.000701
5 -0.000589 0.003154 -0.002847
6 0.002359 0.002199 0.001703
7 0.006079 -0.003919 -0.002450
8 0.004158 0.001525 0.000085
----------------------------------------
Tot 0.011966 -0.006775 -0.000323
----------------------------------------
Max 0.006079
Res 0.003078 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.006079 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.01 -0.08 -0.01 -0.03 0.06
(Free)E + p*V (eV/cell) -3933.1779
Target enthalpy (eV/cell) -3933.2023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000026 0.000038 -0.000020
0.000038 0.000009 -0.000006
-0.000020 -0.000006 -0.000051
siesta: Pressure (static): 0.03614184 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000026 0.000038 -0.000020
0.000038 0.000009 -0.000006
-0.000020 -0.000006 -0.000051
siesta: Pressure (total): 0.03614184 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26069 0.03209 -0.000 -0.000 0.032
1 2 4s 0.84747 0.04272 -0.000 -0.000 0.043
1 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21184 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11914 0.68344 0.008 -0.000 0.683
1 7 3dyz 1.01959 0.40927 -0.009 -0.000 0.409
1 8 3dz2 1.19316 0.93748 -0.000 -0.000 0.937
1 9 3dxz 1.01989 0.41016 0.009 -0.000 0.410
1 10 3dx2-y2 1.11923 0.68290 -0.008 -0.000 0.683
1 11 3dxy -0.15784 0.01809 -0.004 0.000 -0.018
1 12 3dyz -0.18208 0.00562 0.004 -0.000 0.004
1 13 3dz2 -0.11325 0.02322 0.000 0.000 -0.023
1 14 3dxz -0.18214 0.00562 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15826 0.01818 0.004 0.000 -0.018
1 Total 5.90597 3.23706 -0.001 -0.001 3.237
2 1 4s -0.26121 0.03209 -0.000 -0.000 0.032
2 2 4s 0.84821 0.04264 -0.000 -0.000 0.043
2 3 4py 0.21165 0.03212 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21181 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11928 0.68349 0.008 -0.000 0.683
2 7 3dyz 1.01949 0.40908 -0.009 -0.000 0.409
2 8 3dz2 1.19354 0.93756 -0.000 -0.000 0.938
2 9 3dxz 1.02012 0.41003 0.009 -0.000 0.410
2 10 3dx2-y2 1.11934 0.68284 -0.008 -0.000 0.683
2 11 3dxy -0.15796 0.01818 -0.004 0.000 -0.018
2 12 3dyz -0.18204 0.00564 0.004 -0.000 0.004
2 13 3dz2 -0.11355 0.02340 0.000 0.000 -0.023
2 14 3dxz -0.18226 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15831 0.01822 0.004 0.000 -0.018
2 Total 5.90626 3.23635 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81223 6.47341 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87170 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04357 0.00499 -0.000 0.000 0.005
3 3 4py 1.70596 0.00471 0.000 0.004 0.003
3 4 4pz 1.69900 0.02189 0.003 -0.004 -0.021
3 5 4px 1.49958 0.05062 -0.002 -0.000 -0.051
3 6 4py 0.03421 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01474 0.00781 -0.001 0.001 -0.008
3 8 4px 0.10790 0.00103 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00252 -0.000 0.000 0.003
3 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00266 -0.000 0.000 0.003
3 Total 7.03105 0.07801 0.000 -0.000 -0.078
4 1 4s 1.87178 0.01137 0.000 0.000 -0.011
4 2 4s 0.04352 0.00501 -0.000 -0.000 0.005
4 3 4py 1.70694 0.00456 0.000 -0.004 0.002
4 4 4pz 1.70060 0.02200 0.003 0.004 -0.021
4 5 4px 1.49994 0.05117 -0.002 0.000 -0.051
4 6 4py 0.03351 0.00679 0.000 0.001 -0.007
4 7 4pz 0.01389 0.00773 -0.001 -0.001 -0.008
4 8 4px 0.10731 0.00118 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01200 0.00246 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
4 Total 7.03176 0.07876 0.000 0.000 -0.079
5 1 4s 1.87169 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39600 0.07744 0.000 0.000 -0.077
5 4 4pz 1.69915 0.02184 -0.005 0.000 -0.021
5 5 4px 1.80999 0.02991 0.004 -0.000 0.030
5 6 4py 0.14486 0.00482 -0.000 0.000 0.005
5 7 4pz 0.01463 0.00781 0.001 -0.000 -0.008
5 8 4px -0.00302 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00244 0.000 -0.000 0.002
5 Total 7.03122 0.07793 -0.001 0.000 -0.078
6 1 4s 1.87167 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04358 0.00499 -0.000 0.000 0.005
6 3 4py 1.70599 0.00468 0.000 0.004 0.003
6 4 4pz 1.69887 0.02199 0.003 -0.004 -0.021
6 5 4px 1.50008 0.05067 -0.002 -0.000 -0.051
6 6 4py 0.03417 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01467 0.00781 -0.001 0.001 -0.008
6 8 4px 0.10751 0.00105 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00949 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
6 Total 7.03095 0.07825 0.000 -0.000 -0.078
7 1 4s 1.87176 0.01136 0.000 0.000 -0.011
7 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70723 0.00465 0.000 -0.004 0.003
7 4 4pz 1.69998 0.02229 0.003 0.004 -0.022
7 5 4px 1.50054 0.05117 -0.002 0.000 -0.051
7 6 4py 0.03347 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01398 0.00772 -0.001 -0.001 -0.008
7 8 4px 0.10696 0.00121 0.000 0.000 0.001
7 9 4Pdxy 0.01230 0.00248 -0.000 -0.000 0.002
7 10 4Pdyz 0.00888 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01202 0.00246 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00264 -0.000 -0.000 0.003
7 Total 7.03174 0.07889 0.000 0.000 -0.079
8 1 4s 1.87168 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00499 0.000 -0.000 0.005
8 3 4py 1.39595 0.07746 0.000 -0.000 -0.077
8 4 4pz 1.69831 0.02222 -0.005 0.000 -0.022
8 5 4px 1.81067 0.03017 0.004 -0.000 0.030
8 6 4py 0.14475 0.00479 -0.000 0.000 0.005
8 7 4pz 0.01481 0.00780 0.001 -0.000 -0.008
8 8 4px -0.00310 0.01078 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01208 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03106 0.07814 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 165
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452749 0.000000 0.000000
-3.226375 5.588245 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452749 6.452749 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.7663
<dSpData1D:S at geom step 165
<sparsity:sparsity for geom step 165
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 166
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 165
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00121 -0.00088 6.00338 } 6.00338
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.010 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.200635 -3933.202296 -3933.202296 0.000381 -4.709739 0.003420
spin moment: {S} , |S| = { -0.00121 -0.00088 6.00345 } 6.00345
scf: 2 -3933.202229 -3933.202272 -3933.202272 0.000473 -4.709126 0.019124
spin moment: {S} , |S| = { -0.00120 -0.00088 6.00344 } 6.00344
scf: 3 -3933.202290 -3933.202297 -3933.202297 0.000432 -4.709707 0.000721
spin moment: {S} , |S| = { -0.00121 -0.00088 6.00344 } 6.00345
scf: 4 -3933.202298 -3933.202298 -3933.202298 0.000012 -4.709692 0.000198
spin moment: {S} , |S| = { -0.00121 -0.00088 6.00344 } 6.00345
scf: 5 -3933.202298 -3933.202298 -3933.202298 0.000005 -4.709683 0.000083
spin moment: {S} , |S| = { -0.00120 -0.00088 6.00344 } 6.00345
scf: 6 -3933.202298 -3933.202298 -3933.202298 0.000006 -4.709669 0.000044
spin moment: {S} , |S| = { -0.00120 -0.00088 6.00344 } 6.00344
scf: 7 -3933.202298 -3933.202298 -3933.202298 0.000002 -4.709664 0.000038
spin moment: {S} , |S| = { -0.00120 -0.00088 6.00344 } 6.00344
scf: 8 -3933.202298 -3933.202298 -3933.202298 0.000003 -4.709662 0.000013
spin moment: {S} , |S| = { -0.00120 -0.00088 6.00344 } 6.00344
scf: 9 -3933.202298 -3933.202298 -3933.202298 0.000001 -4.709662 0.000004
spin moment: {S} , |S| = { -0.00120 -0.00087 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000013119
max |H_out - H_in| (eV) : 0.0000044548
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2023
spin moment: {S} , |S| = { -0.00120 -0.00087 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 -0.007431 0.004146 0.006755
2 0.004973 -0.006069 0.005683
3 -0.001315 -0.003905 -0.004659
4 0.000862 -0.005157 -0.000256
5 -0.002342 0.004994 -0.004181
6 0.002544 0.003288 0.001628
7 0.011119 -0.005916 -0.003815
8 0.003365 0.000999 0.001132
----------------------------------------
Tot 0.011774 -0.007620 0.002288
----------------------------------------
Max 0.011119
Res 0.004711 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.011119 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 -0.01 -0.08 -0.01 -0.04 0.06
(Free)E + p*V (eV/cell) -3933.1732
Target enthalpy (eV/cell) -3933.2023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000024 0.000040 -0.000027
0.000040 -0.000004 -0.000004
-0.000027 -0.000004 -0.000053
siesta: Pressure (static): 0.04304947 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000024 0.000040 -0.000027
0.000040 -0.000004 -0.000004
-0.000027 -0.000004 -0.000053
siesta: Pressure (total): 0.04304947 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26057 0.03209 -0.000 -0.000 0.032
1 2 4s 0.84733 0.04272 -0.000 -0.000 0.043
1 3 4py 0.21168 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21190 0.03217 0.000 -0.000 0.032
1 6 3dxy 1.11906 0.68343 0.008 -0.000 0.683
1 7 3dyz 1.01947 0.40923 -0.009 -0.000 0.409
1 8 3dz2 1.19314 0.93749 -0.000 -0.000 0.937
1 9 3dxz 1.01999 0.41021 0.009 -0.000 0.410
1 10 3dx2-y2 1.11930 0.68298 -0.008 -0.000 0.683
1 11 3dxy -0.15777 0.01807 -0.004 0.000 -0.018
1 12 3dyz -0.18197 0.00563 0.004 -0.000 0.004
1 13 3dz2 -0.11323 0.02322 0.000 0.000 -0.023
1 14 3dxz -0.18226 0.00560 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15832 0.01822 0.004 0.000 -0.018
1 Total 5.90595 3.23716 -0.001 -0.001 3.237
2 1 4s -0.26142 0.03210 -0.000 -0.000 0.032
2 2 4s 0.84853 0.04260 -0.000 -0.000 0.043
2 3 4py 0.21158 0.03211 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21182 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11927 0.68348 0.008 -0.000 0.683
2 7 3dyz 1.01947 0.40896 -0.009 -0.000 0.409
2 8 3dz2 1.19375 0.93762 -0.000 -0.000 0.938
2 9 3dxz 1.02021 0.40996 0.009 -0.000 0.410
2 10 3dx2-y2 1.11950 0.68292 -0.008 -0.000 0.683
2 11 3dxy -0.15795 0.01822 -0.004 0.000 -0.018
2 12 3dyz -0.18200 0.00564 0.004 -0.000 0.004
2 13 3dz2 -0.11372 0.02351 0.000 0.000 -0.024
2 14 3dxz -0.18235 0.00558 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15842 0.01828 0.004 0.000 -0.018
2 Total 5.90642 3.23601 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81237 6.47317 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87168 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04357 0.00499 -0.000 0.000 0.005
3 3 4py 1.70589 0.00471 0.000 0.004 0.003
3 4 4pz 1.69895 0.02193 0.003 -0.004 -0.021
3 5 4px 1.49957 0.05059 -0.002 -0.000 -0.051
3 6 4py 0.03424 0.00688 0.000 -0.001 -0.007
3 7 4pz 0.01474 0.00782 -0.001 0.001 -0.008
3 8 4px 0.10788 0.00101 0.001 -0.000 0.001
3 9 4Pdxy 0.01234 0.00252 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01207 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00949 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01165 0.00266 -0.000 0.000 0.003
3 Total 7.03096 0.07805 0.000 -0.000 -0.078
4 1 4s 1.87178 0.01137 0.000 0.000 -0.011
4 2 4s 0.04352 0.00501 -0.000 -0.000 0.005
4 3 4py 1.70704 0.00455 0.000 -0.004 0.002
4 4 4pz 1.70059 0.02205 0.003 0.004 -0.021
4 5 4px 1.50010 0.05112 -0.002 0.000 -0.051
4 6 4py 0.03346 0.00678 0.000 0.001 -0.007
4 7 4pz 0.01386 0.00773 -0.001 -0.001 -0.008
4 8 4px 0.10722 0.00117 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01200 0.00246 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
4 Total 7.03182 0.07877 0.000 0.000 -0.079
5 1 4s 1.87163 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00499 0.000 -0.000 0.005
5 3 4py 1.39579 0.07734 0.000 0.000 -0.077
5 4 4pz 1.69892 0.02176 -0.005 0.000 -0.021
5 5 4px 1.80983 0.02998 0.004 -0.000 0.030
5 6 4py 0.14501 0.00478 -0.000 0.000 0.005
5 7 4pz 0.01477 0.00783 0.001 -0.000 -0.008
5 8 4px -0.00291 0.01077 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00231 -0.000 -0.000 0.002
5 11 4Pdz2 0.01207 0.00250 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00245 0.000 -0.000 0.002
5 Total 7.03104 0.07772 -0.001 0.000 -0.078
6 1 4s 1.87168 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04357 0.00499 -0.000 0.000 0.005
6 3 4py 1.70592 0.00464 0.000 0.004 0.003
6 4 4pz 1.69897 0.02201 0.003 -0.004 -0.021
6 5 4px 1.50033 0.05066 -0.002 -0.000 -0.051
6 6 4py 0.03417 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01460 0.00780 -0.001 0.001 -0.008
6 8 4px 0.10737 0.00106 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00949 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
6 Total 7.03103 0.07829 0.000 -0.000 -0.078
7 1 4s 1.87179 0.01136 0.000 0.000 -0.011
7 2 4s 0.04352 0.00501 -0.000 -0.000 0.005
7 3 4py 1.70715 0.00463 0.000 -0.004 0.003
7 4 4pz 1.70010 0.02231 0.003 0.004 -0.022
7 5 4px 1.50098 0.05118 -0.002 0.000 -0.051
7 6 4py 0.03349 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01390 0.00771 -0.001 -0.001 -0.008
7 8 4px 0.10672 0.00124 0.000 0.000 0.001
7 9 4Pdxy 0.01229 0.00248 -0.000 -0.000 0.002
7 10 4Pdyz 0.00887 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01201 0.00246 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00200 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00263 -0.000 -0.000 0.003
7 Total 7.03190 0.07893 0.000 0.000 -0.079
8 1 4s 1.87164 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04359 0.00498 0.000 -0.000 0.005
8 3 4py 1.39578 0.07740 0.000 -0.000 -0.077
8 4 4pz 1.69817 0.02213 -0.005 0.000 -0.022
8 5 4px 1.81039 0.03021 0.004 -0.000 0.030
8 6 4py 0.14488 0.00477 -0.000 0.000 0.005
8 7 4pz 0.01494 0.00781 0.001 -0.000 -0.008
8 8 4px -0.00296 0.01079 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01208 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00243 0.000 -0.000 0.002
8 Total 7.03088 0.07798 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 166
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452993 0.000000 0.000000
-3.226497 5.588456 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452993 6.452993 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8482
<dSpData1D:S at geom step 166
<sparsity:sparsity for geom step 166
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 167
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 166
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00120 -0.00087 6.00351 } 6.00351
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.901 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203869 -3933.202301 -3933.202301 0.000361 -4.709589 0.003242
spin moment: {S} , |S| = { -0.00120 -0.00087 6.00345 } 6.00345
scf: 2 -3933.202219 -3933.202280 -3933.202280 0.000447 -4.710202 0.018089
spin moment: {S} , |S| = { -0.00119 -0.00087 6.00345 } 6.00345
scf: 3 -3933.202314 -3933.202303 -3933.202303 0.000408 -4.710126 0.000683
spin moment: {S} , |S| = { -0.00119 -0.00087 6.00345 } 6.00345
scf: 4 -3933.202303 -3933.202303 -3933.202303 0.000011 -4.710140 0.000187
spin moment: {S} , |S| = { -0.00119 -0.00087 6.00345 } 6.00345
scf: 5 -3933.202303 -3933.202303 -3933.202303 0.000005 -4.710149 0.000078
spin moment: {S} , |S| = { -0.00119 -0.00087 6.00345 } 6.00345
scf: 6 -3933.202303 -3933.202303 -3933.202303 0.000006 -4.710163 0.000040
spin moment: {S} , |S| = { -0.00119 -0.00086 6.00345 } 6.00345
scf: 7 -3933.202303 -3933.202303 -3933.202303 0.000002 -4.710167 0.000036
spin moment: {S} , |S| = { -0.00119 -0.00086 6.00345 } 6.00345
scf: 8 -3933.202303 -3933.202303 -3933.202303 0.000003 -4.710169 0.000013
spin moment: {S} , |S| = { -0.00119 -0.00086 6.00345 } 6.00345
scf: 9 -3933.202303 -3933.202303 -3933.202303 0.000001 -4.710168 0.000003
spin moment: {S} , |S| = { -0.00119 -0.00086 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000012603
max |H_out - H_in| (eV) : 0.0000029611
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2023
spin moment: {S} , |S| = { -0.00119 -0.00086 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.003800 0.000089 0.005157
2 0.004920 -0.002558 0.002224
3 -0.001057 -0.001939 -0.003290
4 -0.000260 -0.005402 -0.000678
5 -0.000676 0.003248 -0.002916
6 0.002368 0.002257 0.001699
7 0.006336 -0.004023 -0.002519
8 0.004120 0.001497 0.000138
----------------------------------------
Tot 0.011951 -0.006830 -0.000184
----------------------------------------
Max 0.006336
Res 0.003144 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.006336 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.01 -0.08 -0.01 -0.03 0.06
(Free)E + p*V (eV/cell) -3933.1777
Target enthalpy (eV/cell) -3933.2023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000026 0.000038 -0.000020
0.000038 0.000008 -0.000006
-0.000020 -0.000006 -0.000051
siesta: Pressure (static): 0.03649113 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000026 0.000038 -0.000020
0.000038 0.000008 -0.000006
-0.000020 -0.000006 -0.000051
siesta: Pressure (total): 0.03649113 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26068 0.03209 -0.000 -0.000 0.032
1 2 4s 0.84746 0.04272 -0.000 -0.000 0.043
1 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21817 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21184 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11913 0.68344 0.008 -0.000 0.683
1 7 3dyz 1.01958 0.40927 -0.009 -0.000 0.409
1 8 3dz2 1.19316 0.93748 -0.000 -0.000 0.937
1 9 3dxz 1.01989 0.41016 0.009 -0.000 0.410
1 10 3dx2-y2 1.11923 0.68291 -0.008 -0.000 0.683
1 11 3dxy -0.15784 0.01809 -0.004 0.000 -0.018
1 12 3dyz -0.18207 0.00562 0.004 -0.000 0.004
1 13 3dz2 -0.11325 0.02322 0.000 0.000 -0.023
1 14 3dxz -0.18215 0.00562 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15826 0.01819 0.004 0.000 -0.018
1 Total 5.90597 3.23707 -0.001 -0.000 3.237
2 1 4s -0.26122 0.03209 -0.000 -0.000 0.032
2 2 4s 0.84823 0.04264 -0.000 -0.000 0.043
2 3 4py 0.21165 0.03212 -0.000 -0.000 0.032
2 4 4pz 0.21815 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21181 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11928 0.68349 0.008 -0.000 0.683
2 7 3dyz 1.01949 0.40907 -0.009 -0.000 0.409
2 8 3dz2 1.19355 0.93756 -0.000 -0.000 0.938
2 9 3dxz 1.02012 0.41002 0.009 -0.000 0.410
2 10 3dx2-y2 1.11935 0.68285 -0.008 -0.000 0.683
2 11 3dxy -0.15796 0.01819 -0.004 0.000 -0.018
2 12 3dyz -0.18204 0.00564 0.004 -0.000 0.004
2 13 3dz2 -0.11356 0.02341 0.000 0.000 -0.023
2 14 3dxz -0.18226 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15832 0.01823 0.004 0.000 -0.018
2 Total 5.90627 3.23633 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81223 6.47339 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87170 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04357 0.00499 -0.000 0.000 0.005
3 3 4py 1.70595 0.00471 0.000 0.004 0.003
3 4 4pz 1.69899 0.02189 0.003 -0.004 -0.021
3 5 4px 1.49958 0.05062 -0.002 -0.000 -0.051
3 6 4py 0.03421 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01474 0.00781 -0.001 0.001 -0.008
3 8 4px 0.10789 0.00102 0.001 -0.000 0.001
3 9 4Pdxy 0.01233 0.00252 -0.000 0.000 0.003
3 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00266 -0.000 0.000 0.003
3 Total 7.03104 0.07801 0.000 -0.000 -0.078
4 1 4s 1.87178 0.01137 0.000 0.000 -0.011
4 2 4s 0.04352 0.00501 -0.000 -0.000 0.005
4 3 4py 1.70695 0.00456 0.000 -0.004 0.002
4 4 4pz 1.70060 0.02200 0.003 0.004 -0.021
4 5 4px 1.49995 0.05116 -0.002 0.000 -0.051
4 6 4py 0.03350 0.00679 0.000 0.001 -0.007
4 7 4pz 0.01389 0.00773 -0.001 -0.001 -0.008
4 8 4px 0.10731 0.00118 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01200 0.00246 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
4 Total 7.03177 0.07876 0.000 0.000 -0.079
5 1 4s 1.87169 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39599 0.07743 0.000 0.000 -0.077
5 4 4pz 1.69914 0.02183 -0.005 0.000 -0.021
5 5 4px 1.80998 0.02991 0.004 -0.000 0.030
5 6 4py 0.14487 0.00482 -0.000 0.000 0.005
5 7 4pz 0.01464 0.00781 0.001 -0.000 -0.008
5 8 4px -0.00301 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00244 0.000 -0.000 0.002
5 Total 7.03121 0.07791 -0.001 0.000 -0.078
6 1 4s 1.87167 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04358 0.00499 -0.000 0.000 0.005
6 3 4py 1.70598 0.00467 0.000 0.004 0.003
6 4 4pz 1.69888 0.02200 0.003 -0.004 -0.021
6 5 4px 1.50009 0.05067 -0.002 -0.000 -0.051
6 6 4py 0.03417 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01466 0.00781 -0.001 0.001 -0.008
6 8 4px 0.10750 0.00105 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00949 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
6 Total 7.03095 0.07825 0.000 -0.000 -0.078
7 1 4s 1.87176 0.01136 0.000 0.000 -0.011
7 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70722 0.00465 0.000 -0.004 0.003
7 4 4pz 1.69998 0.02229 0.003 0.004 -0.022
7 5 4px 1.50056 0.05117 -0.002 0.000 -0.051
7 6 4py 0.03347 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01398 0.00772 -0.001 -0.001 -0.008
7 8 4px 0.10695 0.00121 0.000 0.000 0.001
7 9 4Pdxy 0.01230 0.00248 -0.000 -0.000 0.002
7 10 4Pdyz 0.00888 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01202 0.00246 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00264 -0.000 -0.000 0.003
7 Total 7.03175 0.07890 0.000 0.000 -0.079
8 1 4s 1.87167 0.01133 -0.000 0.000 -0.011
8 2 4s 0.04358 0.00499 0.000 -0.000 0.005
8 3 4py 1.39594 0.07746 0.000 -0.000 -0.077
8 4 4pz 1.69830 0.02222 -0.005 0.000 -0.022
8 5 4px 1.81066 0.03017 0.004 -0.000 0.030
8 6 4py 0.14475 0.00479 -0.000 0.000 0.005
8 7 4pz 0.01482 0.00780 0.001 -0.000 -0.008
8 8 4px -0.00310 0.01078 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01208 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03105 0.07813 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 25. Mean atomic displacement = 0.0013
====================================
Begin CG opt. move = 167
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452991 0.000000 0.000000
-3.226496 5.588454 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452991 6.452991 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8476
<dSpData1D:S at geom step 167
<sparsity:sparsity for geom step 167
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 168
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 167
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00119 -0.00086 6.00348 } 6.00348
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.902 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203338 -3933.202315 -3933.202315 0.000388 -4.710067 0.006849
spin moment: {S} , |S| = { -0.00119 -0.00086 6.00345 } 6.00345
scf: 2 -3933.202163 -3933.202266 -3933.202266 0.000442 -4.710012 0.023238
spin moment: {S} , |S| = { -0.00118 -0.00085 6.00345 } 6.00345
scf: 3 -3933.202316 -3933.202318 -3933.202318 0.000362 -4.710061 0.000692
spin moment: {S} , |S| = { -0.00119 -0.00085 6.00345 } 6.00345
scf: 4 -3933.202318 -3933.202318 -3933.202318 0.000014 -4.710059 0.000318
spin moment: {S} , |S| = { -0.00118 -0.00085 6.00345 } 6.00345
scf: 5 -3933.202318 -3933.202318 -3933.202318 0.000010 -4.710058 0.000075
spin moment: {S} , |S| = { -0.00118 -0.00085 6.00345 } 6.00345
scf: 6 -3933.202318 -3933.202318 -3933.202318 0.000008 -4.710057 0.000051
spin moment: {S} , |S| = { -0.00118 -0.00085 6.00345 } 6.00345
scf: 7 -3933.202318 -3933.202318 -3933.202318 0.000001 -4.710057 0.000029
spin moment: {S} , |S| = { -0.00118 -0.00085 6.00345 } 6.00345
scf: 8 -3933.202318 -3933.202318 -3933.202318 0.000003 -4.710057 0.000015
spin moment: {S} , |S| = { -0.00118 -0.00085 6.00345 } 6.00345
scf: 9 -3933.202318 -3933.202318 -3933.202318 0.000001 -4.710056 0.000008
spin moment: {S} , |S| = { -0.00118 -0.00084 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000012816
max |H_out - H_in| (eV) : 0.0000078544
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2023
spin moment: {S} , |S| = { -0.00118 -0.00084 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.000811 0.000173 -0.001802
2 0.002542 -0.003775 -0.000325
3 -0.001919 -0.001904 -0.001047
4 0.000074 -0.004071 -0.000202
5 0.000777 0.001986 -0.000147
6 0.004020 0.002406 0.000911
7 0.005349 -0.004543 -0.000601
8 0.003023 0.000867 0.000380
----------------------------------------
Tot 0.014677 -0.008861 -0.002834
----------------------------------------
Max 0.005349
Res 0.002387 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.005349 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.01 -0.07 -0.01 -0.03 0.07
(Free)E + p*V (eV/cell) -3933.1812
Target enthalpy (eV/cell) -3933.2023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000023 0.000041 -0.000018
0.000041 0.000009 -0.000004
-0.000018 -0.000004 -0.000045
siesta: Pressure (static): 0.03129466 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000023 0.000041 -0.000018
0.000041 0.000009 -0.000004
-0.000018 -0.000004 -0.000045
siesta: Pressure (total): 0.03129466 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26082 0.03210 -0.000 -0.000 0.032
1 2 4s 0.84759 0.04270 -0.000 -0.000 0.043
1 3 4py 0.21172 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21818 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21184 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11909 0.68340 0.008 -0.000 0.683
1 7 3dyz 1.01958 0.40930 -0.009 -0.000 0.409
1 8 3dz2 1.19318 0.93748 -0.000 -0.000 0.937
1 9 3dxz 1.01990 0.41008 0.009 -0.000 0.410
1 10 3dx2-y2 1.11924 0.68298 -0.008 -0.000 0.683
1 11 3dxy -0.15782 0.01808 -0.004 0.000 -0.018
1 12 3dyz -0.18206 0.00563 0.004 -0.000 0.004
1 13 3dz2 -0.11326 0.02323 0.000 0.000 -0.023
1 14 3dxz -0.18219 0.00562 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15824 0.01818 0.004 0.000 -0.018
1 Total 5.90593 3.23704 -0.001 -0.000 3.237
2 1 4s -0.26122 0.03210 -0.000 -0.000 0.032
2 2 4s 0.84814 0.04264 -0.000 -0.000 0.043
2 3 4py 0.21166 0.03212 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21182 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11918 0.68343 0.008 -0.000 0.683
2 7 3dyz 1.01950 0.40917 -0.009 -0.000 0.409
2 8 3dz2 1.19347 0.93754 -0.000 -0.000 0.938
2 9 3dxz 1.02008 0.40996 0.009 -0.000 0.410
2 10 3dx2-y2 1.11934 0.68294 -0.008 -0.000 0.683
2 11 3dxy -0.15791 0.01816 -0.004 0.000 -0.018
2 12 3dyz -0.18203 0.00564 0.004 -0.000 0.004
2 13 3dz2 -0.11349 0.02337 0.000 0.000 -0.023
2 14 3dxz -0.18227 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15827 0.01820 0.004 0.000 -0.018
2 Total 5.90615 3.23650 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81209 6.47354 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87173 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00500 -0.000 0.000 0.005
3 3 4py 1.70622 0.00469 0.000 0.004 0.003
3 4 4pz 1.69907 0.02201 0.003 -0.004 -0.021
3 5 4px 1.49987 0.05069 -0.002 -0.000 -0.051
3 6 4py 0.03407 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01462 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10768 0.00105 0.001 -0.000 0.001
3 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03120 0.07820 0.000 -0.000 -0.078
4 1 4s 1.87178 0.01137 0.000 0.000 -0.011
4 2 4s 0.04353 0.00501 -0.000 -0.000 0.005
4 3 4py 1.70693 0.00458 0.000 -0.004 0.002
4 4 4pz 1.70027 0.02205 0.003 0.004 -0.021
4 5 4px 1.49996 0.05111 -0.002 0.000 -0.051
4 6 4py 0.03355 0.00679 0.000 0.001 -0.007
4 7 4pz 0.01401 0.00774 -0.001 -0.001 -0.008
4 8 4px 0.10734 0.00116 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01201 0.00246 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01161 0.00264 -0.000 -0.000 0.003
4 Total 7.03165 0.07874 0.000 0.000 -0.079
5 1 4s 1.87172 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00500 0.000 -0.000 0.005
5 3 4py 1.39626 0.07748 0.000 0.000 -0.077
5 4 4pz 1.69909 0.02189 -0.005 0.000 -0.021
5 5 4px 1.81006 0.02989 0.004 -0.000 0.030
5 6 4py 0.14469 0.00484 -0.000 0.000 0.005
5 7 4pz 0.01461 0.00780 0.001 -0.000 -0.008
5 8 4px -0.00304 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00244 0.000 -0.000 0.002
5 Total 7.03129 0.07801 -0.001 0.000 -0.078
6 1 4s 1.87170 0.01134 0.000 -0.000 -0.011
6 2 4s 0.04356 0.00499 -0.000 0.000 0.005
6 3 4py 1.70608 0.00465 0.000 0.004 0.003
6 4 4pz 1.69917 0.02200 0.003 -0.004 -0.021
6 5 4px 1.50023 0.05074 -0.002 -0.000 -0.051
6 6 4py 0.03409 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01453 0.00780 -0.001 0.001 -0.008
6 8 4px 0.10739 0.00108 0.000 -0.000 0.001
6 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00949 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
6 Total 7.03115 0.07833 0.000 -0.000 -0.078
7 1 4s 1.87174 0.01136 0.000 0.000 -0.011
7 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70694 0.00466 0.000 -0.004 0.003
7 4 4pz 1.69985 0.02221 0.003 0.004 -0.022
7 5 4px 1.50031 0.05108 -0.002 0.000 -0.051
7 6 4py 0.03363 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01411 0.00774 -0.001 -0.001 -0.008
7 8 4px 0.10715 0.00117 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00888 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00264 -0.000 -0.000 0.003
7 Total 7.03159 0.07876 0.000 0.000 -0.079
8 1 4s 1.87167 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04358 0.00499 0.000 -0.000 0.005
8 3 4py 1.39585 0.07745 0.000 -0.000 -0.077
8 4 4pz 1.69842 0.02213 -0.005 0.000 -0.022
8 5 4px 1.81047 0.03014 0.004 -0.000 0.030
8 6 4py 0.14483 0.00479 -0.000 0.000 0.005
8 7 4pz 0.01483 0.00780 0.001 -0.000 -0.008
8 8 4px -0.00303 0.01078 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01208 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03104 0.07806 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 168
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452989 0.000000 0.000000
-3.226495 5.588453 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452989 6.452989 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8469
<dSpData1D:S at geom step 168
<sparsity:sparsity for geom step 168
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 169
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 168
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00118 -0.00085 6.00348 } 6.00348
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.902 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203341 -3933.202322 -3933.202322 0.000388 -4.710352 0.006848
spin moment: {S} , |S| = { -0.00118 -0.00084 6.00345 } 6.00345
scf: 2 -3933.202171 -3933.202273 -3933.202273 0.000444 -4.710245 0.023238
spin moment: {S} , |S| = { -0.00118 -0.00083 6.00345 } 6.00345
scf: 3 -3933.202323 -3933.202326 -3933.202326 0.000364 -4.710321 0.000692
spin moment: {S} , |S| = { -0.00118 -0.00084 6.00345 } 6.00345
scf: 4 -3933.202326 -3933.202326 -3933.202326 0.000014 -4.710313 0.000320
spin moment: {S} , |S| = { -0.00118 -0.00084 6.00345 } 6.00345
scf: 5 -3933.202326 -3933.202326 -3933.202326 0.000010 -4.710312 0.000075
spin moment: {S} , |S| = { -0.00118 -0.00084 6.00345 } 6.00345
scf: 6 -3933.202326 -3933.202326 -3933.202326 0.000008 -4.710312 0.000052
spin moment: {S} , |S| = { -0.00118 -0.00083 6.00345 } 6.00345
scf: 7 -3933.202326 -3933.202326 -3933.202326 0.000002 -4.710312 0.000029
spin moment: {S} , |S| = { -0.00117 -0.00083 6.00345 } 6.00345
scf: 8 -3933.202326 -3933.202326 -3933.202326 0.000003 -4.710312 0.000015
spin moment: {S} , |S| = { -0.00117 -0.00083 6.00345 } 6.00345
scf: 9 -3933.202326 -3933.202326 -3933.202326 0.000001 -4.710311 0.000008
spin moment: {S} , |S| = { -0.00117 -0.00082 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000013002
max |H_out - H_in| (eV) : 0.0000079034
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2023
spin moment: {S} , |S| = { -0.00117 -0.00082 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.005329 0.000371 -0.008778
2 -0.000815 -0.004285 -0.002941
3 -0.002774 -0.001866 0.001195
4 0.000407 -0.002744 0.000274
5 0.002232 0.000726 0.002619
6 0.005669 0.002557 0.000127
7 0.004354 -0.005063 0.001321
8 0.001927 0.000238 0.000615
----------------------------------------
Tot 0.016329 -0.010068 -0.005567
----------------------------------------
Max 0.008778
Res 0.003261 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.008778 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.02 -0.06 -0.00 -0.03 0.07
(Free)E + p*V (eV/cell) -3933.1849
Target enthalpy (eV/cell) -3933.2023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000019 0.000044 -0.000016
0.000044 0.000010 -0.000003
-0.000016 -0.000003 -0.000040
siesta: Pressure (static): 0.02585994 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000019 0.000044 -0.000016
0.000044 0.000010 -0.000003
-0.000016 -0.000003 -0.000040
siesta: Pressure (total): 0.02585994 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26096 0.03212 -0.000 -0.000 0.032
1 2 4s 0.84771 0.04268 -0.000 -0.000 0.043
1 3 4py 0.21171 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21183 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11905 0.68335 0.008 -0.000 0.683
1 7 3dyz 1.01958 0.40932 -0.009 -0.000 0.409
1 8 3dz2 1.19321 0.93748 -0.000 -0.000 0.937
1 9 3dxz 1.01991 0.40999 0.009 -0.000 0.410
1 10 3dx2-y2 1.11924 0.68306 -0.008 -0.000 0.683
1 11 3dxy -0.15781 0.01807 -0.004 -0.000 -0.018
1 12 3dyz -0.18204 0.00563 0.004 -0.000 0.004
1 13 3dz2 -0.11328 0.02324 0.000 0.000 -0.023
1 14 3dxz -0.18223 0.00561 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15821 0.01818 0.004 0.000 -0.018
1 Total 5.90590 3.23702 -0.001 -0.000 3.237
2 1 4s -0.26121 0.03212 -0.000 -0.000 0.032
2 2 4s 0.84806 0.04265 -0.000 -0.000 0.043
2 3 4py 0.21166 0.03212 -0.000 -0.000 0.032
2 4 4pz 0.21818 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21182 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11908 0.68337 0.008 -0.000 0.683
2 7 3dyz 1.01951 0.40926 -0.009 -0.000 0.409
2 8 3dz2 1.19338 0.93752 -0.000 -0.000 0.938
2 9 3dxz 1.02004 0.40990 0.009 -0.000 0.410
2 10 3dx2-y2 1.11932 0.68303 -0.008 -0.000 0.683
2 11 3dxy -0.15787 0.01813 -0.004 0.000 -0.018
2 12 3dyz -0.18202 0.00565 0.004 -0.000 0.004
2 13 3dz2 -0.11342 0.02332 0.000 0.000 -0.023
2 14 3dxz -0.18229 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15822 0.01818 0.004 0.000 -0.018
2 Total 5.90604 3.23668 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81194 6.47370 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87176 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04354 0.00500 -0.000 0.000 0.005
3 3 4py 1.70649 0.00467 0.000 0.004 0.003
3 4 4pz 1.69914 0.02213 0.003 -0.004 -0.022
3 5 4px 1.50015 0.05076 -0.002 -0.000 -0.051
3 6 4py 0.03393 0.00685 0.000 -0.001 -0.007
3 7 4pz 0.01451 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10747 0.00108 0.000 -0.000 0.001
3 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
3 Total 7.03135 0.07839 0.000 -0.000 -0.078
4 1 4s 1.87178 0.01136 0.000 0.000 -0.011
4 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70691 0.00459 0.000 -0.004 0.002
4 4 4pz 1.69994 0.02211 0.003 0.004 -0.022
4 5 4px 1.49996 0.05105 -0.002 0.000 -0.051
4 6 4py 0.03359 0.00680 0.000 0.001 -0.007
4 7 4pz 0.01413 0.00774 -0.001 -0.001 -0.008
4 8 4px 0.10738 0.00114 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01202 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01161 0.00264 -0.000 -0.000 0.003
4 Total 7.03153 0.07873 0.000 0.000 -0.079
5 1 4s 1.87175 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00500 0.000 -0.000 0.005
5 3 4py 1.39654 0.07752 0.000 0.000 -0.078
5 4 4pz 1.69905 0.02195 -0.005 0.000 -0.021
5 5 4px 1.81013 0.02986 0.004 -0.000 0.030
5 6 4py 0.14451 0.00487 -0.000 0.000 0.005
5 7 4pz 0.01459 0.00779 0.001 -0.000 -0.008
5 8 4px -0.00308 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00243 0.000 -0.000 0.002
5 Total 7.03137 0.07811 -0.001 0.000 -0.078
6 1 4s 1.87173 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04354 0.00500 -0.000 0.000 0.005
6 3 4py 1.70619 0.00462 0.000 0.004 0.003
6 4 4pz 1.69946 0.02201 0.003 -0.004 -0.021
6 5 4px 1.50038 0.05080 -0.002 -0.000 -0.051
6 6 4py 0.03401 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01439 0.00778 -0.001 0.001 -0.008
6 8 4px 0.10728 0.00111 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00949 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
6 Total 7.03134 0.07841 0.000 -0.000 -0.078
7 1 4s 1.87172 0.01136 0.000 0.000 -0.011
7 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70666 0.00467 0.000 -0.004 0.003
7 4 4pz 1.69971 0.02214 0.003 0.004 -0.022
7 5 4px 1.50007 0.05099 -0.002 0.000 -0.051
7 6 4py 0.03379 0.00687 0.000 0.001 -0.007
7 7 4pz 0.01423 0.00776 -0.001 -0.001 -0.008
7 8 4px 0.10734 0.00114 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
7 Total 7.03143 0.07862 0.000 0.000 -0.079
8 1 4s 1.87167 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04358 0.00499 0.000 -0.000 0.005
8 3 4py 1.39577 0.07743 0.000 0.000 -0.077
8 4 4pz 1.69854 0.02205 -0.005 0.000 -0.021
8 5 4px 1.81029 0.03011 0.004 -0.000 0.030
8 6 4py 0.14490 0.00478 -0.000 0.000 0.005
8 7 4pz 0.01484 0.00781 0.001 -0.000 -0.008
8 8 4px -0.00296 0.01078 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01207 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00244 0.000 -0.000 0.002
8 Total 7.03104 0.07799 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 169
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452988 0.000000 0.000000
-3.226494 5.588451 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452988 6.452988 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8463
<dSpData1D:S at geom step 169
<sparsity:sparsity for geom step 169
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 170
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 169
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00117 -0.00083 6.00348 } 6.00348
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.903 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203335 -3933.202320 -3933.202320 0.000388 -4.710605 0.006850
spin moment: {S} , |S| = { -0.00117 -0.00082 6.00345 } 6.00345
scf: 2 -3933.202169 -3933.202271 -3933.202271 0.000444 -4.709997 0.023245
spin moment: {S} , |S| = { -0.00117 -0.00081 6.00345 } 6.00345
scf: 3 -3933.202321 -3933.202324 -3933.202324 0.000364 -4.710576 0.000693
spin moment: {S} , |S| = { -0.00117 -0.00082 6.00345 } 6.00345
scf: 4 -3933.202324 -3933.202324 -3933.202324 0.000014 -4.710568 0.000320
spin moment: {S} , |S| = { -0.00117 -0.00082 6.00345 } 6.00345
scf: 5 -3933.202323 -3933.202324 -3933.202324 0.000010 -4.710567 0.000075
spin moment: {S} , |S| = { -0.00117 -0.00081 6.00345 } 6.00345
scf: 6 -3933.202323 -3933.202324 -3933.202324 0.000008 -4.710567 0.000052
spin moment: {S} , |S| = { -0.00117 -0.00081 6.00345 } 6.00345
scf: 7 -3933.202324 -3933.202324 -3933.202324 0.000002 -4.710567 0.000029
spin moment: {S} , |S| = { -0.00117 -0.00081 6.00345 } 6.00345
scf: 8 -3933.202324 -3933.202324 -3933.202324 0.000003 -4.710567 0.000015
spin moment: {S} , |S| = { -0.00117 -0.00081 6.00345 } 6.00345
scf: 9 -3933.202324 -3933.202324 -3933.202324 0.000001 -4.710567 0.000008
spin moment: {S} , |S| = { -0.00116 -0.00080 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000013019
max |H_out - H_in| (eV) : 0.0000079054
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2023
spin moment: {S} , |S| = { -0.00116 -0.00080 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.009860 0.000680 -0.015732
2 -0.005796 -0.003815 -0.005516
3 -0.003626 -0.001830 0.003434
4 0.000742 -0.001420 0.000748
5 0.003686 -0.000532 0.005383
6 0.007313 0.002706 -0.000652
7 0.003353 -0.005584 0.003247
8 0.000832 -0.000392 0.000854
----------------------------------------
Tot 0.016364 -0.010188 -0.008234
----------------------------------------
Max 0.015732
Res 0.005057 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.015732 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.02 0.02 -0.06 -0.00 -0.02 0.07
(Free)E + p*V (eV/cell) -3933.1886
Target enthalpy (eV/cell) -3933.2023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000015 0.000046 -0.000014
0.000046 0.000012 -0.000001
-0.000014 -0.000001 -0.000034
siesta: Pressure (static): 0.02026479 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000015 0.000046 -0.000014
0.000046 0.000012 -0.000001
-0.000014 -0.000001 -0.000034
siesta: Pressure (total): 0.02026479 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26111 0.03213 -0.000 -0.000 0.032
1 2 4s 0.84783 0.04267 -0.000 -0.000 0.043
1 3 4py 0.21170 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21182 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11901 0.68330 0.008 -0.000 0.683
1 7 3dyz 1.01958 0.40935 -0.009 -0.000 0.409
1 8 3dz2 1.19323 0.93749 -0.000 -0.000 0.937
1 9 3dxz 1.01991 0.40991 0.009 -0.000 0.410
1 10 3dx2-y2 1.11924 0.68313 -0.008 -0.000 0.683
1 11 3dxy -0.15779 0.01805 -0.004 -0.000 -0.018
1 12 3dyz -0.18203 0.00563 0.004 -0.000 0.004
1 13 3dz2 -0.11329 0.02324 0.000 0.000 -0.023
1 14 3dxz -0.18226 0.00561 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15818 0.01817 0.004 0.000 -0.018
1 Total 5.90587 3.23699 -0.001 -0.000 3.237
2 1 4s -0.26121 0.03213 -0.000 -0.000 0.032
2 2 4s 0.84798 0.04265 -0.000 -0.000 0.043
2 3 4py 0.21167 0.03212 -0.000 -0.000 0.032
2 4 4pz 0.21819 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21183 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11899 0.68331 0.008 -0.000 0.683
2 7 3dyz 1.01952 0.40936 -0.009 -0.000 0.409
2 8 3dz2 1.19330 0.93750 -0.000 -0.000 0.938
2 9 3dxz 1.02000 0.40984 0.009 -0.000 0.410
2 10 3dx2-y2 1.11931 0.68312 -0.008 -0.000 0.683
2 11 3dxy -0.15783 0.01810 -0.004 0.000 -0.018
2 12 3dyz -0.18201 0.00565 0.004 -0.000 0.004
2 13 3dz2 -0.11335 0.02328 0.000 0.000 -0.023
2 14 3dxz -0.18230 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15817 0.01815 0.004 -0.000 -0.018
2 Total 5.90592 3.23685 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81179 6.47385 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87180 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00500 -0.000 0.000 0.005
3 3 4py 1.70676 0.00465 0.000 0.004 0.003
3 4 4pz 1.69922 0.02225 0.003 -0.004 -0.022
3 5 4px 1.50044 0.05083 -0.002 -0.000 -0.051
3 6 4py 0.03379 0.00684 0.000 -0.001 -0.007
3 7 4pz 0.01440 0.00775 -0.001 0.001 -0.008
3 8 4px 0.10726 0.00111 0.000 -0.000 0.001
3 9 4Pdxy 0.01231 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00264 -0.000 0.000 0.003
3 Total 7.03150 0.07857 0.000 -0.000 -0.079
4 1 4s 1.87177 0.01136 0.000 0.000 -0.011
4 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70690 0.00461 0.000 -0.004 0.003
4 4 4pz 1.69961 0.02216 0.003 0.004 -0.022
4 5 4px 1.49997 0.05099 -0.002 0.000 -0.051
4 6 4py 0.03364 0.00681 0.000 0.001 -0.007
4 7 4pz 0.01425 0.00775 -0.001 -0.001 -0.008
4 8 4px 0.10741 0.00112 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00264 -0.000 -0.000 0.003
4 Total 7.03141 0.07872 0.000 0.000 -0.079
5 1 4s 1.87178 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04354 0.00499 0.000 -0.000 0.005
5 3 4py 1.39682 0.07756 0.000 0.000 -0.078
5 4 4pz 1.69901 0.02201 -0.005 0.000 -0.021
5 5 4px 1.81020 0.02984 0.004 -0.000 0.030
5 6 4py 0.14433 0.00489 -0.000 -0.000 0.005
5 7 4pz 0.01456 0.00778 0.001 0.000 -0.008
5 8 4px -0.00311 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01125 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00859 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
5 Total 7.03144 0.07821 -0.001 0.000 -0.078
6 1 4s 1.87176 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70629 0.00459 0.000 0.004 0.002
6 4 4pz 1.69975 0.02202 0.003 -0.004 -0.021
6 5 4px 1.50053 0.05087 -0.002 -0.000 -0.051
6 6 4py 0.03393 0.00685 0.000 -0.001 -0.007
6 7 4pz 0.01425 0.00777 -0.001 0.001 -0.008
6 8 4px 0.10717 0.00114 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
6 Total 7.03154 0.07850 0.000 -0.000 -0.078
7 1 4s 1.87170 0.01136 0.000 0.000 -0.011
7 2 4s 0.04355 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70638 0.00468 0.000 -0.004 0.003
7 4 4pz 1.69958 0.02206 0.003 0.004 -0.021
7 5 4px 1.49982 0.05090 -0.002 0.000 -0.051
7 6 4py 0.03395 0.00688 0.000 0.001 -0.007
7 7 4pz 0.01436 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10754 0.00110 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
7 Total 7.03127 0.07848 0.000 0.000 -0.078
8 1 4s 1.87167 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04358 0.00499 0.000 -0.000 0.005
8 3 4py 1.39569 0.07742 0.000 0.000 -0.077
8 4 4pz 1.69866 0.02196 -0.005 0.000 -0.021
8 5 4px 1.81010 0.03007 0.004 -0.000 0.030
8 6 4py 0.14496 0.00477 -0.000 0.000 0.005
8 7 4pz 0.01485 0.00782 0.001 -0.000 -0.008
8 8 4px -0.00290 0.01077 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00274 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00231 -0.000 -0.000 0.002
8 11 4Pdz2 0.01207 0.00250 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00244 0.000 -0.000 0.002
8 Total 7.03103 0.07792 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 170
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452989 0.000000 0.000000
-3.226494 5.588452 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452989 6.452989 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8467
<dSpData1D:S at geom step 170
<sparsity:sparsity for geom step 170
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 171
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 170
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00116 -0.00080 6.00343 } 6.00343
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.903 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201635 -3933.202325 -3933.202325 0.000260 -4.710370 0.004595
spin moment: {S} , |S| = { -0.00116 -0.00080 6.00345 } 6.00345
scf: 2 -3933.202244 -3933.202302 -3933.202302 0.000295 -4.710449 0.015597
spin moment: {S} , |S| = { -0.00116 -0.00079 6.00345 } 6.00345
scf: 3 -3933.202336 -3933.202326 -3933.202326 0.000242 -4.710388 0.000466
spin moment: {S} , |S| = { -0.00116 -0.00079 6.00345 } 6.00345
scf: 4 -3933.202326 -3933.202326 -3933.202326 0.000009 -4.710393 0.000217
spin moment: {S} , |S| = { -0.00116 -0.00079 6.00345 } 6.00345
scf: 5 -3933.202326 -3933.202326 -3933.202326 0.000007 -4.710394 0.000049
spin moment: {S} , |S| = { -0.00116 -0.00079 6.00345 } 6.00345
scf: 6 -3933.202326 -3933.202326 -3933.202326 0.000006 -4.710394 0.000035
spin moment: {S} , |S| = { -0.00116 -0.00079 6.00345 } 6.00345
scf: 7 -3933.202326 -3933.202326 -3933.202326 0.000001 -4.710394 0.000019
spin moment: {S} , |S| = { -0.00116 -0.00079 6.00345 } 6.00345
scf: 8 -3933.202326 -3933.202326 -3933.202326 0.000002 -4.710394 0.000008
spin moment: {S} , |S| = { -0.00115 -0.00078 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000017969
max |H_out - H_in| (eV) : 0.0000081553
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2023
spin moment: {S} , |S| = { -0.00115 -0.00078 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.006813 0.000468 -0.011070
2 -0.002301 -0.004199 -0.003791
3 -0.003059 -0.001851 0.001933
4 0.000513 -0.002313 0.000427
5 0.002712 0.000311 0.003529
6 0.006209 0.002609 -0.000128
7 0.004024 -0.005237 0.001956
8 0.001574 0.000032 0.000692
----------------------------------------
Tot 0.016485 -0.010180 -0.006452
----------------------------------------
Max 0.011070
Res 0.003789 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.011070 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.02 -0.06 -0.00 -0.02 0.07
(Free)E + p*V (eV/cell) -3933.1861
Target enthalpy (eV/cell) -3933.2023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000018 0.000044 -0.000016
0.000044 0.000011 -0.000002
-0.000016 -0.000002 -0.000038
siesta: Pressure (static): 0.02404705 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000018 0.000044 -0.000016
0.000044 0.000011 -0.000002
-0.000016 -0.000002 -0.000038
siesta: Pressure (total): 0.02404705 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26101 0.03212 -0.000 -0.000 0.032
1 2 4s 0.84775 0.04268 -0.000 -0.000 0.043
1 3 4py 0.21171 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21183 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11904 0.68333 0.008 -0.000 0.683
1 7 3dyz 1.01958 0.40933 -0.009 -0.000 0.409
1 8 3dz2 1.19321 0.93748 -0.000 -0.000 0.937
1 9 3dxz 1.01991 0.40996 0.009 -0.000 0.410
1 10 3dx2-y2 1.11924 0.68308 -0.008 -0.000 0.683
1 11 3dxy -0.15780 0.01806 -0.004 -0.000 -0.018
1 12 3dyz -0.18204 0.00563 0.004 -0.000 0.004
1 13 3dz2 -0.11328 0.02324 0.000 0.000 -0.023
1 14 3dxz -0.18224 0.00561 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15820 0.01817 0.004 0.000 -0.018
1 Total 5.90589 3.23701 -0.001 -0.000 3.237
2 1 4s -0.26121 0.03212 -0.000 -0.000 0.032
2 2 4s 0.84803 0.04265 -0.000 -0.000 0.043
2 3 4py 0.21167 0.03212 -0.000 -0.000 0.032
2 4 4pz 0.21818 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21182 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11905 0.68335 0.008 -0.000 0.683
2 7 3dyz 1.01951 0.40930 -0.009 -0.000 0.409
2 8 3dz2 1.19335 0.93751 -0.000 -0.000 0.938
2 9 3dxz 1.02003 0.40988 0.009 -0.000 0.410
2 10 3dx2-y2 1.11932 0.68306 -0.008 -0.000 0.683
2 11 3dxy -0.15786 0.01812 -0.004 0.000 -0.018
2 12 3dyz -0.18201 0.00565 0.004 -0.000 0.004
2 13 3dz2 -0.11339 0.02331 0.000 0.000 -0.023
2 14 3dxz -0.18229 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15820 0.01817 0.004 0.000 -0.018
2 Total 5.90600 3.23674 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81189 6.47375 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87177 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04354 0.00500 -0.000 0.000 0.005
3 3 4py 1.70658 0.00467 0.000 0.004 0.003
3 4 4pz 1.69917 0.02217 0.003 -0.004 -0.022
3 5 4px 1.50025 0.05079 -0.002 -0.000 -0.051
3 6 4py 0.03388 0.00685 0.000 -0.001 -0.007
3 7 4pz 0.01447 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10740 0.00109 0.000 -0.000 0.001
3 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
3 Total 7.03140 0.07845 0.000 -0.000 -0.078
4 1 4s 1.87177 0.01136 0.000 0.000 -0.011
4 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70691 0.00460 0.000 -0.004 0.002
4 4 4pz 1.69983 0.02213 0.003 0.004 -0.022
4 5 4px 1.49996 0.05103 -0.002 0.000 -0.051
4 6 4py 0.03361 0.00680 0.000 0.001 -0.007
4 7 4pz 0.01417 0.00775 -0.001 -0.001 -0.008
4 8 4px 0.10739 0.00113 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01202 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01161 0.00264 -0.000 -0.000 0.003
4 Total 7.03149 0.07873 0.000 0.000 -0.079
5 1 4s 1.87176 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00500 0.000 -0.000 0.005
5 3 4py 1.39663 0.07753 0.000 0.000 -0.078
5 4 4pz 1.69904 0.02197 -0.005 0.000 -0.021
5 5 4px 1.81015 0.02985 0.004 -0.000 0.030
5 6 4py 0.14445 0.00487 -0.000 0.000 0.005
5 7 4pz 0.01458 0.00778 0.001 0.000 -0.008
5 8 4px -0.00309 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00859 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
5 Total 7.03139 0.07815 -0.001 0.000 -0.078
6 1 4s 1.87174 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04354 0.00500 -0.000 0.000 0.005
6 3 4py 1.70622 0.00461 0.000 0.004 0.003
6 4 4pz 1.69956 0.02202 0.003 -0.004 -0.021
6 5 4px 1.50043 0.05082 -0.002 -0.000 -0.051
6 6 4py 0.03399 0.00685 0.000 -0.001 -0.007
6 7 4pz 0.01434 0.00778 -0.001 0.001 -0.008
6 8 4px 0.10725 0.00112 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
6 Total 7.03141 0.07844 0.000 -0.000 -0.078
7 1 4s 1.87172 0.01136 0.000 0.000 -0.011
7 2 4s 0.04355 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70657 0.00467 0.000 -0.004 0.003
7 4 4pz 1.69967 0.02211 0.003 0.004 -0.022
7 5 4px 1.49999 0.05096 -0.002 0.000 -0.051
7 6 4py 0.03385 0.00688 0.000 0.001 -0.007
7 7 4pz 0.01428 0.00777 -0.001 -0.001 -0.008
7 8 4px 0.10741 0.00113 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
7 Total 7.03138 0.07857 0.000 0.000 -0.079
8 1 4s 1.87167 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04358 0.00499 0.000 -0.000 0.005
8 3 4py 1.39574 0.07743 0.000 0.000 -0.077
8 4 4pz 1.69858 0.02202 -0.005 0.000 -0.021
8 5 4px 1.81023 0.03010 0.004 -0.000 0.030
8 6 4py 0.14492 0.00478 -0.000 0.000 0.005
8 7 4pz 0.01484 0.00781 0.001 -0.000 -0.008
8 8 4px -0.00294 0.01078 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01207 0.00250 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00244 0.000 -0.000 0.002
8 Total 7.03104 0.07797 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 26. Mean atomic displacement = 0.0013
====================================
Begin CG opt. move = 171
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453036 0.000000 0.000000
-3.226518 5.588493 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453036 6.453036 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8625
<dSpData1D:S at geom step 171
<sparsity:sparsity for geom step 171
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 172
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 171
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00116 -0.00078 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.882 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203011 -3933.202339 -3933.202339 0.000177 -4.710297 0.004568
spin moment: {S} , |S| = { -0.00116 -0.00078 6.00345 } 6.00345
scf: 2 -3933.202231 -3933.202304 -3933.202304 0.000338 -4.710215 0.016269
spin moment: {S} , |S| = { -0.00115 -0.00077 6.00345 } 6.00345
scf: 3 -3933.202342 -3933.202340 -3933.202340 0.000313 -4.710273 0.000491
spin moment: {S} , |S| = { -0.00116 -0.00078 6.00345 } 6.00345
scf: 4 -3933.202340 -3933.202340 -3933.202340 0.000008 -4.710269 0.000248
spin moment: {S} , |S| = { -0.00116 -0.00078 6.00345 } 6.00345
scf: 5 -3933.202340 -3933.202340 -3933.202340 0.000007 -4.710264 0.000085
spin moment: {S} , |S| = { -0.00115 -0.00077 6.00345 } 6.00345
scf: 6 -3933.202340 -3933.202340 -3933.202340 0.000005 -4.710262 0.000048
spin moment: {S} , |S| = { -0.00115 -0.00077 6.00345 } 6.00345
scf: 7 -3933.202340 -3933.202340 -3933.202340 0.000002 -4.710262 0.000028
spin moment: {S} , |S| = { -0.00115 -0.00077 6.00345 } 6.00345
scf: 8 -3933.202340 -3933.202340 -3933.202340 0.000003 -4.710262 0.000008
spin moment: {S} , |S| = { -0.00115 -0.00076 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000027587
max |H_out - H_in| (eV) : 0.0000080824
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2023
spin moment: {S} , |S| = { -0.00115 -0.00076 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.007316 0.002061 -0.006176
2 -0.004228 -0.004028 0.000263
3 -0.001102 -0.002583 0.000950
4 0.000641 -0.000677 -0.000267
5 0.002978 -0.001298 0.003632
6 0.006645 0.001739 -0.001794
7 0.003030 -0.003837 0.001027
8 0.000421 -0.001109 -0.000588
----------------------------------------
Tot 0.015700 -0.009733 -0.002951
----------------------------------------
Max 0.007316
Res 0.003167 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.007316 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.02 -0.06 -0.00 -0.02 0.07
(Free)E + p*V (eV/cell) -3933.1891
Target enthalpy (eV/cell) -3933.2023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000016 0.000045 -0.000010
0.000045 0.000014 -0.000002
-0.000010 -0.000002 -0.000035
siesta: Pressure (static): 0.01958951 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000016 0.000045 -0.000010
0.000045 0.000014 -0.000002
-0.000010 -0.000002 -0.000035
siesta: Pressure (total): 0.01958951 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26116 0.03213 -0.000 -0.000 0.032
1 2 4s 0.84793 0.04266 -0.000 -0.000 0.043
1 3 4py 0.21170 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21181 0.03216 0.000 -0.000 0.032
1 6 3dxy 1.11904 0.68327 0.008 -0.000 0.683
1 7 3dyz 1.01962 0.40937 -0.009 -0.000 0.409
1 8 3dz2 1.19329 0.93750 -0.000 -0.000 0.938
1 9 3dxz 1.01990 0.40983 0.009 -0.000 0.410
1 10 3dx2-y2 1.11925 0.68316 -0.008 -0.000 0.683
1 11 3dxy -0.15783 0.01806 -0.004 0.000 -0.018
1 12 3dyz -0.18205 0.00562 0.004 -0.000 0.004
1 13 3dz2 -0.11334 0.02327 0.000 0.000 -0.023
1 14 3dxz -0.18225 0.00562 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15817 0.01818 0.004 0.000 -0.018
1 Total 5.90592 3.23688 -0.001 -0.000 3.237
2 1 4s -0.26111 0.03213 -0.000 -0.000 0.032
2 2 4s 0.84785 0.04266 -0.000 -0.000 0.043
2 3 4py 0.21168 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21819 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21184 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11897 0.68327 0.008 -0.000 0.683
2 7 3dyz 1.01953 0.40944 -0.009 -0.000 0.409
2 8 3dz2 1.19325 0.93749 -0.000 -0.000 0.937
2 9 3dxz 1.01997 0.40980 0.009 -0.000 0.410
2 10 3dx2-y2 1.11929 0.68316 -0.008 -0.000 0.683
2 11 3dxy -0.15784 0.01809 -0.004 0.000 -0.018
2 12 3dyz -0.18202 0.00564 0.004 -0.000 0.004
2 13 3dz2 -0.11331 0.02326 0.000 0.000 -0.023
2 14 3dxz -0.18228 0.00561 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15814 0.01814 0.004 0.000 -0.018
2 Total 5.90589 3.23695 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81181 6.47383 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87175 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00500 -0.000 0.000 0.005
3 3 4py 1.70665 0.00468 0.000 0.004 0.003
3 4 4pz 1.69914 0.02219 0.003 -0.004 -0.022
3 5 4px 1.50011 0.05076 -0.002 -0.000 -0.051
3 6 4py 0.03387 0.00685 0.000 -0.001 -0.007
3 7 4pz 0.01448 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10747 0.00108 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
3 Total 7.03137 0.07844 0.000 -0.000 -0.078
4 1 4s 1.87175 0.01136 0.000 0.000 -0.011
4 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70684 0.00461 0.000 -0.004 0.003
4 4 4pz 1.69970 0.02212 0.003 0.004 -0.022
4 5 4px 1.49989 0.05097 -0.002 0.000 -0.051
4 6 4py 0.03366 0.00681 0.000 0.001 -0.007
4 7 4pz 0.01424 0.00776 -0.001 -0.001 -0.008
4 8 4px 0.10746 0.00111 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00264 -0.000 -0.000 0.003
4 Total 7.03143 0.07866 0.000 0.000 -0.079
5 1 4s 1.87175 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00499 0.000 -0.000 0.005
5 3 4py 1.39659 0.07754 0.000 0.000 -0.078
5 4 4pz 1.69905 0.02196 -0.005 0.000 -0.021
5 5 4px 1.81010 0.02984 0.004 -0.000 0.030
5 6 4py 0.14445 0.00487 -0.000 -0.000 0.005
5 7 4pz 0.01459 0.00779 0.001 0.000 -0.008
5 8 4px -0.00305 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00243 0.000 -0.000 0.002
5 Total 7.03137 0.07816 -0.001 0.000 -0.078
6 1 4s 1.87177 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70641 0.00459 0.000 0.004 0.002
6 4 4pz 1.69968 0.02206 0.003 -0.004 -0.021
6 5 4px 1.50060 0.05088 -0.002 -0.000 -0.051
6 6 4py 0.03386 0.00683 0.000 -0.001 -0.007
6 7 4pz 0.01425 0.00776 -0.001 0.001 -0.008
6 8 4px 0.10714 0.00114 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03156 0.07855 0.000 -0.000 -0.079
7 1 4s 1.87173 0.01136 0.000 0.000 -0.011
7 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70656 0.00465 0.000 -0.004 0.003
7 4 4pz 1.69962 0.02213 0.003 0.004 -0.022
7 5 4px 1.50008 0.05093 -0.002 0.000 -0.051
7 6 4py 0.03384 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01429 0.00776 -0.001 -0.001 -0.008
7 8 4px 0.10739 0.00112 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00949 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
7 Total 7.03140 0.07858 0.000 0.000 -0.079
8 1 4s 1.87170 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00499 0.000 -0.000 0.005
8 3 4py 1.39586 0.07745 0.000 0.000 -0.077
8 4 4pz 1.69861 0.02201 -0.005 0.000 -0.021
8 5 4px 1.81017 0.03006 0.004 -0.000 0.030
8 6 4py 0.14487 0.00479 -0.000 0.000 0.005
8 7 4pz 0.01483 0.00781 0.001 -0.000 -0.008
8 8 4px -0.00294 0.01077 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01207 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00244 0.000 -0.000 0.002
8 Total 7.03107 0.07800 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 172
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453083 0.000000 0.000000
-3.226541 5.588533 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453083 6.453083 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8782
<dSpData1D:S at geom step 172
<sparsity:sparsity for geom step 172
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 173
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 172
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00115 -0.00076 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.861 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203016 -3933.202346 -3933.202346 0.000177 -4.710676 0.004562
spin moment: {S} , |S| = { -0.00115 -0.00076 6.00345 } 6.00345
scf: 2 -3933.202238 -3933.202312 -3933.202312 0.000336 -4.710602 0.016253
spin moment: {S} , |S| = { -0.00115 -0.00075 6.00345 } 6.00345
scf: 3 -3933.202350 -3933.202348 -3933.202348 0.000312 -4.710654 0.000493
spin moment: {S} , |S| = { -0.00115 -0.00076 6.00345 } 6.00345
scf: 4 -3933.202348 -3933.202348 -3933.202348 0.000008 -4.710650 0.000248
spin moment: {S} , |S| = { -0.00115 -0.00076 6.00345 } 6.00345
scf: 5 -3933.202348 -3933.202348 -3933.202348 0.000007 -4.710645 0.000087
spin moment: {S} , |S| = { -0.00115 -0.00075 6.00345 } 6.00345
scf: 6 -3933.202348 -3933.202348 -3933.202348 0.000005 -4.710643 0.000049
spin moment: {S} , |S| = { -0.00115 -0.00075 6.00345 } 6.00345
scf: 7 -3933.202348 -3933.202348 -3933.202348 0.000002 -4.710643 0.000028
spin moment: {S} , |S| = { -0.00115 -0.00075 6.00345 } 6.00345
scf: 8 -3933.202348 -3933.202348 -3933.202348 0.000003 -4.710643 0.000008
spin moment: {S} , |S| = { -0.00115 -0.00074 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000027305
max |H_out - H_in| (eV) : 0.0000080801
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2023
spin moment: {S} , |S| = { -0.00115 -0.00074 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.007556 0.003716 -0.001031
2 -0.006630 -0.003976 0.004324
3 0.000848 -0.003308 -0.000032
4 0.000761 0.000953 -0.000962
5 0.003246 -0.002909 0.003735
6 0.007077 0.000879 -0.003456
7 0.002038 -0.002447 0.000103
8 -0.000715 -0.002243 -0.001873
----------------------------------------
Tot 0.014181 -0.009334 0.000809
----------------------------------------
Max 0.007556
Res 0.003412 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.007556 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.02 0.03 -0.05 -0.00 -0.01 0.07
(Free)E + p*V (eV/cell) -3933.1922
Target enthalpy (eV/cell) -3933.2023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000014 0.000046 -0.000005
0.000046 0.000017 -0.000002
-0.000005 -0.000002 -0.000031
siesta: Pressure (static): 0.01501992 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000014 0.000046 -0.000005
0.000046 0.000017 -0.000002
-0.000005 -0.000002 -0.000031
siesta: Pressure (total): 0.01501992 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26132 0.03214 -0.000 -0.000 0.032
1 2 4s 0.84810 0.04263 -0.000 -0.000 0.043
1 3 4py 0.21168 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21179 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11905 0.68321 0.008 -0.000 0.683
1 7 3dyz 1.01966 0.40941 -0.009 -0.000 0.409
1 8 3dz2 1.19336 0.93752 -0.000 -0.000 0.938
1 9 3dxz 1.01989 0.40970 0.009 -0.000 0.410
1 10 3dx2-y2 1.11925 0.68324 -0.008 -0.000 0.683
1 11 3dxy -0.15785 0.01806 -0.004 0.000 -0.018
1 12 3dyz -0.18207 0.00562 0.004 -0.000 0.004
1 13 3dz2 -0.11340 0.02331 0.000 0.000 -0.023
1 14 3dxz -0.18226 0.00563 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15814 0.01819 0.004 0.000 -0.018
1 Total 5.90595 3.23675 -0.001 -0.000 3.237
2 1 4s -0.26101 0.03214 -0.000 -0.000 0.032
2 2 4s 0.84767 0.04268 -0.000 -0.000 0.043
2 3 4py 0.21169 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21821 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21185 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11889 0.68319 0.008 -0.000 0.683
2 7 3dyz 1.01955 0.40958 -0.009 -0.000 0.409
2 8 3dz2 1.19314 0.93747 -0.000 -0.000 0.937
2 9 3dxz 1.01992 0.40972 0.009 -0.000 0.410
2 10 3dx2-y2 1.11926 0.68326 -0.008 -0.000 0.683
2 11 3dxy -0.15782 0.01806 -0.004 0.000 -0.018
2 12 3dyz -0.18202 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11322 0.02320 0.000 0.000 -0.023
2 14 3dxz -0.18227 0.00561 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15807 0.01811 0.004 0.000 -0.018
2 Total 5.90578 3.23716 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81173 6.47391 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87173 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00500 -0.000 0.000 0.005
3 3 4py 1.70672 0.00470 0.000 0.004 0.003
3 4 4pz 1.69912 0.02222 0.003 -0.004 -0.022
3 5 4px 1.49997 0.05074 -0.002 -0.000 -0.051
3 6 4py 0.03385 0.00685 0.000 -0.001 -0.007
3 7 4pz 0.01449 0.00776 -0.001 0.001 -0.008
3 8 4px 0.10754 0.00106 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03134 0.07843 0.000 -0.000 -0.078
4 1 4s 1.87173 0.01136 0.000 0.000 -0.011
4 2 4s 0.04355 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70678 0.00463 0.000 -0.004 0.003
4 4 4pz 1.69958 0.02212 0.003 0.004 -0.022
4 5 4px 1.49982 0.05091 -0.002 0.000 -0.051
4 6 4py 0.03371 0.00682 0.000 0.001 -0.007
4 7 4pz 0.01430 0.00777 -0.001 -0.001 -0.008
4 8 4px 0.10753 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
4 Total 7.03136 0.07860 0.000 0.000 -0.079
5 1 4s 1.87175 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00499 0.000 -0.000 0.005
5 3 4py 1.39656 0.07754 0.000 0.000 -0.078
5 4 4pz 1.69907 0.02194 -0.005 0.000 -0.021
5 5 4px 1.81004 0.02983 0.004 -0.000 0.030
5 6 4py 0.14446 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01460 0.00780 0.001 0.000 -0.008
5 8 4px -0.00302 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00243 0.000 -0.000 0.002
5 Total 7.03134 0.07817 -0.001 0.000 -0.078
6 1 4s 1.87181 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04352 0.00500 -0.000 0.000 0.005
6 3 4py 1.70660 0.00456 0.000 0.004 0.002
6 4 4pz 1.69979 0.02211 0.003 -0.004 -0.022
6 5 4px 1.50078 0.05094 -0.002 -0.000 -0.051
6 6 4py 0.03374 0.00681 0.000 -0.001 -0.007
6 7 4pz 0.01416 0.00774 -0.001 0.001 -0.008
6 8 4px 0.10703 0.00116 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00887 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03171 0.07865 0.000 -0.000 -0.079
7 1 4s 1.87175 0.01136 0.000 0.000 -0.011
7 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70654 0.00463 0.000 -0.004 0.003
7 4 4pz 1.69957 0.02214 0.003 0.004 -0.022
7 5 4px 1.50017 0.05090 -0.002 0.000 -0.051
7 6 4py 0.03384 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01430 0.00776 -0.001 -0.001 -0.008
7 8 4px 0.10737 0.00112 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00264 -0.000 -0.000 0.003
7 Total 7.03142 0.07859 0.000 0.000 -0.079
8 1 4s 1.87172 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00499 0.000 -0.000 0.005
8 3 4py 1.39597 0.07747 0.000 0.000 -0.077
8 4 4pz 1.69863 0.02201 -0.005 0.000 -0.021
8 5 4px 1.81012 0.03003 0.004 -0.000 0.030
8 6 4py 0.14481 0.00481 -0.000 0.000 0.005
8 7 4pz 0.01483 0.00780 0.001 -0.000 -0.008
8 8 4px -0.00293 0.01077 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00244 0.000 -0.000 0.002
8 Total 7.03111 0.07803 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 173
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453129 0.000000 0.000000
-3.226565 5.588574 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453129 6.453129 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8939
<dSpData1D:S at geom step 173
<sparsity:sparsity for geom step 173
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 174
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 173
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00115 -0.00074 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.840 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203013 -3933.202347 -3933.202347 0.000177 -4.710555 0.004561
spin moment: {S} , |S| = { -0.00115 -0.00074 6.00345 } 6.00345
scf: 2 -3933.202239 -3933.202313 -3933.202313 0.000337 -4.710486 0.016251
spin moment: {S} , |S| = { -0.00115 -0.00073 6.00345 } 6.00345
scf: 3 -3933.202350 -3933.202348 -3933.202348 0.000312 -4.710534 0.000493
spin moment: {S} , |S| = { -0.00115 -0.00073 6.00345 } 6.00345
scf: 4 -3933.202348 -3933.202348 -3933.202348 0.000008 -4.710530 0.000248
spin moment: {S} , |S| = { -0.00115 -0.00073 6.00345 } 6.00345
scf: 5 -3933.202348 -3933.202348 -3933.202348 0.000007 -4.710525 0.000087
spin moment: {S} , |S| = { -0.00115 -0.00073 6.00345 } 6.00345
scf: 6 -3933.202348 -3933.202348 -3933.202348 0.000005 -4.710523 0.000049
spin moment: {S} , |S| = { -0.00115 -0.00073 6.00345 } 6.00345
scf: 7 -3933.202348 -3933.202348 -3933.202348 0.000002 -4.710523 0.000028
spin moment: {S} , |S| = { -0.00115 -0.00073 6.00345 } 6.00345
scf: 8 -3933.202348 -3933.202348 -3933.202348 0.000003 -4.710522 0.000008
spin moment: {S} , |S| = { -0.00115 -0.00072 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000027152
max |H_out - H_in| (eV) : 0.0000080743
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2023
spin moment: {S} , |S| = { -0.00115 -0.00072 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.007997 0.005357 0.004050
2 -0.008988 -0.004464 0.008391
3 0.002802 -0.004030 -0.001016
4 0.000883 0.002579 -0.001660
5 0.003513 -0.004523 0.003837
6 0.007511 0.000018 -0.005114
7 0.001044 -0.001056 -0.000822
8 -0.001858 -0.003379 -0.003156
----------------------------------------
Tot 0.012903 -0.009498 0.004510
----------------------------------------
Max 0.008988
Res 0.004441 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.008988 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.02 0.03 -0.04 -0.00 0.00 0.08
(Free)E + p*V (eV/cell) -3933.1954
Target enthalpy (eV/cell) -3933.2023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000012 0.000047 0.000000
0.000047 0.000021 -0.000002
0.000000 -0.000002 -0.000028
siesta: Pressure (static): 0.01034415 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000012 0.000047 0.000000
0.000047 0.000021 -0.000002
0.000000 -0.000002 -0.000028
siesta: Pressure (total): 0.01034415 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26147 0.03215 -0.000 -0.000 0.032
1 2 4s 0.84828 0.04261 -0.000 -0.000 0.043
1 3 4py 0.21167 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21178 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11906 0.68315 0.008 -0.000 0.683
1 7 3dyz 1.01969 0.40945 -0.009 -0.000 0.409
1 8 3dz2 1.19343 0.93753 -0.000 -0.000 0.938
1 9 3dxz 1.01987 0.40957 0.009 -0.000 0.409
1 10 3dx2-y2 1.11926 0.68332 -0.008 -0.000 0.683
1 11 3dxy -0.15787 0.01806 -0.004 0.000 -0.018
1 12 3dyz -0.18208 0.00561 0.004 -0.000 0.004
1 13 3dz2 -0.11346 0.02334 0.000 0.000 -0.023
1 14 3dxz -0.18227 0.00563 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15811 0.01820 0.004 -0.000 -0.018
1 Total 5.90598 3.23662 -0.001 -0.000 3.237
2 1 4s -0.26090 0.03214 -0.000 -0.000 0.032
2 2 4s 0.84749 0.04269 -0.000 -0.000 0.043
2 3 4py 0.21170 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21822 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21186 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11882 0.68312 0.008 -0.000 0.683
2 7 3dyz 1.01957 0.40972 -0.009 -0.000 0.410
2 8 3dz2 1.19303 0.93745 -0.000 -0.000 0.937
2 9 3dxz 1.01986 0.40964 0.009 -0.000 0.410
2 10 3dx2-y2 1.11923 0.68336 -0.008 -0.000 0.683
2 11 3dxy -0.15780 0.01804 -0.004 -0.000 -0.018
2 12 3dyz -0.18202 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11314 0.02315 0.000 0.000 -0.023
2 14 3dxz -0.18225 0.00562 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15800 0.01809 0.004 0.000 -0.018
2 Total 5.90567 3.23737 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81165 6.47399 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87170 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00500 -0.000 0.000 0.005
3 3 4py 1.70679 0.00471 0.000 0.004 0.003
3 4 4pz 1.69909 0.02224 0.003 -0.004 -0.022
3 5 4px 1.49983 0.05071 -0.002 -0.000 -0.051
3 6 4py 0.03383 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01450 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10761 0.00105 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03130 0.07842 0.000 -0.000 -0.078
4 1 4s 1.87171 0.01135 0.000 0.000 -0.011
4 2 4s 0.04355 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70671 0.00464 0.000 -0.004 0.003
4 4 4pz 1.69945 0.02212 0.003 0.004 -0.022
4 5 4px 1.49975 0.05085 -0.002 0.000 -0.051
4 6 4py 0.03376 0.00683 0.000 0.001 -0.007
4 7 4pz 0.01437 0.00777 -0.001 -0.001 -0.008
4 8 4px 0.10760 0.00107 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
4 Total 7.03129 0.07853 0.000 0.000 -0.079
5 1 4s 1.87175 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00499 0.000 -0.000 0.005
5 3 4py 1.39652 0.07755 0.000 0.000 -0.078
5 4 4pz 1.69908 0.02193 -0.005 -0.000 -0.021
5 5 4px 1.80999 0.02982 0.004 -0.000 0.029
5 6 4py 0.14446 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01461 0.00780 0.001 0.000 -0.008
5 8 4px -0.00299 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03132 0.07818 -0.001 0.000 -0.078
6 1 4s 1.87184 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04351 0.00501 -0.000 0.000 0.005
6 3 4py 1.70679 0.00454 0.000 0.004 0.002
6 4 4pz 1.69991 0.02216 0.003 -0.004 -0.022
6 5 4px 1.50096 0.05099 -0.002 -0.000 -0.051
6 6 4py 0.03362 0.00679 0.000 -0.001 -0.007
6 7 4pz 0.01406 0.00773 -0.001 0.001 -0.008
6 8 4px 0.10693 0.00119 0.000 -0.000 0.001
6 9 4Pdxy 0.01229 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00887 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01201 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00263 -0.000 0.000 0.003
6 Total 7.03185 0.07875 0.000 -0.000 -0.079
7 1 4s 1.87177 0.01136 0.000 0.000 -0.011
7 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70653 0.00461 0.000 -0.004 0.003
7 4 4pz 1.69951 0.02215 0.003 0.004 -0.022
7 5 4px 1.50027 0.05086 -0.002 0.000 -0.051
7 6 4py 0.03383 0.00684 0.000 0.001 -0.007
7 7 4pz 0.01432 0.00775 -0.001 -0.001 -0.008
7 8 4px 0.10735 0.00112 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00264 -0.000 -0.000 0.003
7 Total 7.03144 0.07860 0.000 0.000 -0.079
8 1 4s 1.87174 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00499 0.000 -0.000 0.005
8 3 4py 1.39609 0.07749 0.000 0.000 -0.077
8 4 4pz 1.69866 0.02200 -0.005 0.000 -0.021
8 5 4px 1.81007 0.03000 0.004 -0.000 0.030
8 6 4py 0.14476 0.00482 -0.000 0.000 0.005
8 7 4pz 0.01482 0.00780 0.001 -0.000 -0.008
8 8 4px -0.00292 0.01076 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00975 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00244 0.000 -0.000 0.002
8 Total 7.03115 0.07806 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 174
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453112 0.000000 0.000000
-3.226556 5.588559 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453112 6.453112 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8880
<dSpData1D:S at geom step 174
<sparsity:sparsity for geom step 174
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 175
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 174
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00115 -0.00072 6.00345 } 6.00345
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.847 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202097 -3933.202349 -3933.202349 0.000066 -4.710555 0.001715
spin moment: {S} , |S| = { -0.00114 -0.00071 6.00345 } 6.00345
scf: 2 -3933.202331 -3933.202344 -3933.202344 0.000129 -4.710587 0.006104
spin moment: {S} , |S| = { -0.00114 -0.00071 6.00345 } 6.00345
scf: 3 -3933.202352 -3933.202349 -3933.202349 0.000119 -4.710563 0.000186
spin moment: {S} , |S| = { -0.00114 -0.00071 6.00345 } 6.00345
scf: 4 -3933.202349 -3933.202349 -3933.202349 0.000003 -4.710565 0.000093
spin moment: {S} , |S| = { -0.00114 -0.00071 6.00345 } 6.00345
scf: 5 -3933.202349 -3933.202349 -3933.202349 0.000003 -4.710567 0.000031
spin moment: {S} , |S| = { -0.00114 -0.00071 6.00345 } 6.00345
scf: 6 -3933.202349 -3933.202349 -3933.202349 0.000002 -4.710567 0.000019
spin moment: {S} , |S| = { -0.00114 -0.00071 6.00345 } 6.00345
scf: 7 -3933.202349 -3933.202349 -3933.202349 0.000001 -4.710567 0.000011
spin moment: {S} , |S| = { -0.00114 -0.00070 6.00345 } 6.00345
scf: 8 -3933.202349 -3933.202349 -3933.202349 0.000001 -4.710568 0.000004
spin moment: {S} , |S| = { -0.00114 -0.00070 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010828
max |H_out - H_in| (eV) : 0.0000035053
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2023
spin moment: {S} , |S| = { -0.00114 -0.00070 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.007832 0.004721 0.002148
2 -0.008186 -0.004213 0.006866
3 0.002063 -0.003753 -0.000645
4 0.000833 0.001962 -0.001397
5 0.003416 -0.003916 0.003801
6 0.007346 0.000345 -0.004488
7 0.001417 -0.001582 -0.000473
8 -0.001421 -0.002953 -0.002674
----------------------------------------
Tot 0.013301 -0.009389 0.003139
----------------------------------------
Max 0.008186
Res 0.003998 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.008186 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.02 0.03 -0.05 -0.00 -0.00 0.07
(Free)E + p*V (eV/cell) -3933.1942
Target enthalpy (eV/cell) -3933.2023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000013 0.000047 -0.000002
0.000047 0.000020 -0.000002
-0.000002 -0.000002 -0.000029
siesta: Pressure (static): 0.01212167 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000013 0.000047 -0.000002
0.000047 0.000020 -0.000002
-0.000002 -0.000002 -0.000029
siesta: Pressure (total): 0.01212167 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26141 0.03214 -0.000 -0.000 0.032
1 2 4s 0.84821 0.04262 -0.000 -0.000 0.043
1 3 4py 0.21168 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21178 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11906 0.68317 0.008 -0.000 0.683
1 7 3dyz 1.01968 0.40944 -0.009 -0.000 0.409
1 8 3dz2 1.19340 0.93753 -0.000 -0.000 0.938
1 9 3dxz 1.01988 0.40961 0.009 -0.000 0.410
1 10 3dx2-y2 1.11925 0.68329 -0.008 -0.000 0.683
1 11 3dxy -0.15786 0.01806 -0.004 0.000 -0.018
1 12 3dyz -0.18207 0.00561 0.004 -0.000 0.004
1 13 3dz2 -0.11344 0.02333 0.000 0.000 -0.023
1 14 3dxz -0.18227 0.00563 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15812 0.01820 0.004 -0.000 -0.018
1 Total 5.90597 3.23666 -0.001 -0.000 3.237
2 1 4s -0.26094 0.03214 -0.000 -0.000 0.032
2 2 4s 0.84756 0.04269 -0.000 -0.000 0.043
2 3 4py 0.21170 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21821 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21186 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11884 0.68315 0.008 -0.000 0.683
2 7 3dyz 1.01957 0.40967 -0.009 -0.000 0.410
2 8 3dz2 1.19307 0.93746 -0.000 -0.000 0.937
2 9 3dxz 1.01988 0.40967 0.009 -0.000 0.410
2 10 3dx2-y2 1.11924 0.68332 -0.008 -0.000 0.683
2 11 3dxy -0.15781 0.01805 -0.004 -0.000 -0.018
2 12 3dyz -0.18202 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11317 0.02317 0.000 0.000 -0.023
2 14 3dxz -0.18226 0.00562 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15803 0.01810 0.004 0.000 -0.018
2 Total 5.90571 3.23730 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81168 6.47396 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87171 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00500 -0.000 0.000 0.005
3 3 4py 1.70676 0.00471 0.000 0.004 0.003
3 4 4pz 1.69910 0.02223 0.003 -0.004 -0.022
3 5 4px 1.49988 0.05072 -0.002 -0.000 -0.051
3 6 4py 0.03384 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01450 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10759 0.00105 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03132 0.07842 0.000 -0.000 -0.078
4 1 4s 1.87172 0.01135 0.000 0.000 -0.011
4 2 4s 0.04355 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70674 0.00464 0.000 -0.004 0.003
4 4 4pz 1.69950 0.02212 0.003 0.004 -0.022
4 5 4px 1.49977 0.05087 -0.002 0.000 -0.051
4 6 4py 0.03375 0.00683 0.000 0.001 -0.007
4 7 4pz 0.01435 0.00777 -0.001 -0.001 -0.008
4 8 4px 0.10757 0.00108 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
4 Total 7.03132 0.07856 0.000 0.000 -0.079
5 1 4s 1.87175 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00499 0.000 -0.000 0.005
5 3 4py 1.39653 0.07755 0.000 0.000 -0.078
5 4 4pz 1.69907 0.02194 -0.005 0.000 -0.021
5 5 4px 1.81001 0.02982 0.004 -0.000 0.030
5 6 4py 0.14446 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01461 0.00780 0.001 0.000 -0.008
5 8 4px -0.00300 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03133 0.07818 -0.001 0.000 -0.078
6 1 4s 1.87183 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04351 0.00500 -0.000 0.000 0.005
6 3 4py 1.70672 0.00455 0.000 0.004 0.002
6 4 4pz 1.69987 0.02214 0.003 -0.004 -0.022
6 5 4px 1.50089 0.05097 -0.002 -0.000 -0.051
6 6 4py 0.03366 0.00680 0.000 -0.001 -0.007
6 7 4pz 0.01410 0.00773 -0.001 0.001 -0.008
6 8 4px 0.10697 0.00118 0.000 -0.000 0.001
6 9 4Pdxy 0.01229 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00887 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01201 0.00246 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01160 0.00263 -0.000 0.000 0.003
6 Total 7.03180 0.07872 0.000 -0.000 -0.079
7 1 4s 1.87176 0.01136 0.000 0.000 -0.011
7 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70653 0.00462 0.000 -0.004 0.003
7 4 4pz 1.69953 0.02215 0.003 0.004 -0.022
7 5 4px 1.50023 0.05088 -0.002 0.000 -0.051
7 6 4py 0.03383 0.00684 0.000 0.001 -0.007
7 7 4pz 0.01431 0.00775 -0.001 -0.001 -0.008
7 8 4px 0.10736 0.00112 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00264 -0.000 -0.000 0.003
7 Total 7.03143 0.07860 0.000 0.000 -0.079
8 1 4s 1.87173 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00499 0.000 -0.000 0.005
8 3 4py 1.39605 0.07749 0.000 0.000 -0.077
8 4 4pz 1.69865 0.02201 -0.005 0.000 -0.021
8 5 4px 1.81009 0.03001 0.004 -0.000 0.030
8 6 4py 0.14478 0.00481 -0.000 0.000 0.005
8 7 4pz 0.01482 0.00780 0.001 -0.000 -0.008
8 8 4px -0.00293 0.01076 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00244 0.000 -0.000 0.002
8 Total 7.03113 0.07805 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 27. Mean atomic displacement = 0.0016
====================================
Begin CG opt. move = 175
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453098 0.000000 0.000000
-3.226549 5.588546 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453098 6.453098 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8832
<dSpData1D:S at geom step 175
<sparsity:sparsity for geom step 175
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 176
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 175
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00114 -0.00070 6.00341 } 6.00341
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.854 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201131 -3933.202364 -3933.202364 0.000413 -4.710097 0.006386
spin moment: {S} , |S| = { -0.00114 -0.00069 6.00345 } 6.00345
scf: 2 -3933.202263 -3933.202337 -3933.202337 0.000302 -4.710599 0.019565
spin moment: {S} , |S| = { -0.00114 -0.00069 6.00345 } 6.00345
scf: 3 -3933.202380 -3933.202366 -3933.202366 0.000247 -4.710085 0.000757
spin moment: {S} , |S| = { -0.00114 -0.00069 6.00345 } 6.00345
scf: 4 -3933.202366 -3933.202366 -3933.202366 0.000018 -4.710077 0.000130
spin moment: {S} , |S| = { -0.00114 -0.00069 6.00345 } 6.00345
scf: 5 -3933.202367 -3933.202366 -3933.202366 0.000003 -4.710073 0.000070
spin moment: {S} , |S| = { -0.00114 -0.00069 6.00345 } 6.00345
scf: 6 -3933.202367 -3933.202366 -3933.202366 0.000008 -4.710066 0.000034
spin moment: {S} , |S| = { -0.00114 -0.00069 6.00345 } 6.00345
scf: 7 -3933.202367 -3933.202366 -3933.202366 0.000002 -4.710063 0.000026
spin moment: {S} , |S| = { -0.00114 -0.00068 6.00345 } 6.00345
scf: 8 -3933.202366 -3933.202366 -3933.202366 0.000001 -4.710062 0.000013
spin moment: {S} , |S| = { -0.00114 -0.00068 6.00345 } 6.00345
scf: 9 -3933.202366 -3933.202366 -3933.202366 0.000001 -4.710062 0.000007
spin moment: {S} , |S| = { -0.00114 -0.00068 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000009730
max |H_out - H_in| (eV) : 0.0000067016
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2024
spin moment: {S} , |S| = { -0.00114 -0.00068 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.002689 0.007119 0.002148
2 -0.000787 -0.007093 -0.000535
3 0.003937 -0.003915 -0.001081
4 0.000408 0.001898 0.000810
5 0.002013 -0.003333 0.002702
6 0.003031 0.000875 -0.001187
7 0.001027 0.000169 -0.001017
8 -0.000948 -0.004054 -0.001038
----------------------------------------
Tot 0.011369 -0.008335 0.000800
----------------------------------------
Max 0.007119
Res 0.002919 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.007119 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.03 -0.05 -0.01 0.01 0.07
(Free)E + p*V (eV/cell) -3933.1910
Target enthalpy (eV/cell) -3933.2024
siesta: Stress tensor (static) (eV/Ang**3):
-0.000017 0.000046 0.000004
0.000046 0.000019 -0.000004
0.000004 -0.000004 -0.000034
siesta: Pressure (static): 0.01678125 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000017 0.000046 0.000004
0.000046 0.000019 -0.000004
0.000004 -0.000004 -0.000034
siesta: Pressure (total): 0.01678125 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26136 0.03214 -0.000 -0.000 0.032
1 2 4s 0.84822 0.04262 -0.000 -0.000 0.043
1 3 4py 0.21164 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21180 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11908 0.68309 0.008 -0.000 0.683
1 7 3dyz 1.01969 0.40951 -0.009 -0.000 0.409
1 8 3dz2 1.19347 0.93755 -0.000 -0.000 0.938
1 9 3dxz 1.01990 0.40949 0.009 -0.000 0.409
1 10 3dx2-y2 1.11930 0.68338 -0.008 -0.000 0.683
1 11 3dxy -0.15791 0.01808 -0.004 0.000 -0.018
1 12 3dyz -0.18206 0.00560 0.004 -0.000 0.004
1 13 3dz2 -0.11349 0.02337 0.000 0.000 -0.023
1 14 3dxz -0.18229 0.00563 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15812 0.01823 0.004 -0.000 -0.018
1 Total 5.90605 3.23655 -0.001 -0.000 3.237
2 1 4s -0.26088 0.03213 -0.000 -0.000 0.032
2 2 4s 0.84756 0.04269 -0.000 -0.000 0.043
2 3 4py 0.21169 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21821 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21185 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11891 0.68310 0.008 -0.000 0.683
2 7 3dyz 1.01963 0.40974 -0.009 -0.000 0.410
2 8 3dz2 1.19313 0.93749 -0.000 -0.000 0.937
2 9 3dxz 1.01984 0.40956 0.009 -0.000 0.409
2 10 3dx2-y2 1.11925 0.68338 -0.008 -0.000 0.683
2 11 3dxy -0.15787 0.01806 -0.004 -0.000 -0.018
2 12 3dyz -0.18206 0.00561 0.004 -0.000 0.004
2 13 3dz2 -0.11322 0.02321 0.000 0.000 -0.023
2 14 3dxz -0.18222 0.00564 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15801 0.01812 0.004 0.000 -0.018
2 Total 5.90579 3.23719 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81185 6.47375 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87169 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00499 -0.000 0.000 0.005
3 3 4py 1.70676 0.00472 0.000 0.004 0.003
3 4 4pz 1.69890 0.02225 0.003 -0.004 -0.022
3 5 4px 1.49987 0.05066 -0.002 -0.000 -0.051
3 6 4py 0.03384 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01456 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10763 0.00104 0.000 -0.000 0.001
3 9 4Pdxy 0.01233 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03121 0.07839 0.000 -0.000 -0.078
4 1 4s 1.87173 0.01136 0.000 0.000 -0.011
4 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70700 0.00462 0.000 -0.004 0.003
4 4 4pz 1.69960 0.02221 0.003 0.004 -0.022
4 5 4px 1.50014 0.05089 -0.002 0.000 -0.051
4 6 4py 0.03359 0.00682 0.000 0.001 -0.007
4 7 4pz 0.01423 0.00775 -0.001 -0.001 -0.008
4 8 4px 0.10735 0.00110 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00264 -0.000 -0.000 0.003
4 Total 7.03152 0.07865 0.000 0.000 -0.079
5 1 4s 1.87172 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00499 0.000 -0.000 0.005
5 3 4py 1.39634 0.07753 0.000 0.000 -0.078
5 4 4pz 1.69888 0.02196 -0.005 0.000 -0.021
5 5 4px 1.81000 0.02988 0.004 -0.000 0.030
5 6 4py 0.14454 0.00484 -0.000 0.000 0.005
5 7 4pz 0.01469 0.00781 0.001 0.000 -0.008
5 8 4px -0.00296 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03117 0.07817 -0.001 0.000 -0.078
6 1 4s 1.87177 0.01136 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70658 0.00459 0.000 0.004 0.002
6 4 4pz 1.69965 0.02207 0.003 -0.004 -0.021
6 5 4px 1.50042 0.05084 -0.002 -0.000 -0.051
6 6 4py 0.03376 0.00682 0.000 -0.001 -0.007
6 7 4pz 0.01426 0.00776 -0.001 0.001 -0.008
6 8 4px 0.10730 0.00112 0.000 -0.000 0.001
6 9 4Pdxy 0.01230 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00264 -0.000 0.000 0.003
6 Total 7.03157 0.07850 0.000 -0.000 -0.078
7 1 4s 1.87177 0.01136 0.000 0.000 -0.011
7 2 4s 0.04354 0.00501 -0.000 -0.000 0.005
7 3 4py 1.70668 0.00460 0.000 -0.004 0.002
7 4 4pz 1.69981 0.02213 0.003 0.004 -0.022
7 5 4px 1.50033 0.05090 -0.002 0.000 -0.051
7 6 4py 0.03372 0.00682 0.000 0.001 -0.007
7 7 4pz 0.01418 0.00774 -0.001 -0.001 -0.008
7 8 4px 0.10728 0.00114 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01202 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00264 -0.000 -0.000 0.003
7 Total 7.03161 0.07862 0.000 0.000 -0.079
8 1 4s 1.87172 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00499 0.000 -0.000 0.005
8 3 4py 1.39592 0.07747 0.000 0.000 -0.077
8 4 4pz 1.69874 0.02193 -0.005 0.000 -0.021
8 5 4px 1.80992 0.02999 0.004 -0.000 0.030
8 6 4py 0.14487 0.00480 -0.000 0.000 0.005
8 7 4pz 0.01483 0.00781 0.001 -0.000 -0.008
8 8 4px -0.00288 0.01077 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00244 0.000 -0.000 0.002
8 Total 7.03107 0.07798 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 176
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453083 0.000000 0.000000
-3.226542 5.588534 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453083 6.453083 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8784
<dSpData1D:S at geom step 176
<sparsity:sparsity for geom step 176
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 177
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 176
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00114 -0.00068 6.00341 } 6.00341
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.860 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201127 -3933.202366 -3933.202366 0.000414 -4.710129 0.006387
spin moment: {S} , |S| = { -0.00114 -0.00067 6.00345 } 6.00345
scf: 2 -3933.202266 -3933.202339 -3933.202339 0.000303 -4.710127 0.019570
spin moment: {S} , |S| = { -0.00114 -0.00067 6.00345 } 6.00345
scf: 3 -3933.202382 -3933.202368 -3933.202368 0.000248 -4.710118 0.000757
spin moment: {S} , |S| = { -0.00114 -0.00067 6.00345 } 6.00345
scf: 4 -3933.202368 -3933.202368 -3933.202368 0.000018 -4.710110 0.000130
spin moment: {S} , |S| = { -0.00114 -0.00067 6.00345 } 6.00345
scf: 5 -3933.202369 -3933.202368 -3933.202368 0.000003 -4.710106 0.000071
spin moment: {S} , |S| = { -0.00114 -0.00067 6.00345 } 6.00345
scf: 6 -3933.202368 -3933.202368 -3933.202368 0.000008 -4.710099 0.000035
spin moment: {S} , |S| = { -0.00114 -0.00066 6.00345 } 6.00345
scf: 7 -3933.202368 -3933.202368 -3933.202368 0.000002 -4.710096 0.000027
spin moment: {S} , |S| = { -0.00114 -0.00066 6.00345 } 6.00345
scf: 8 -3933.202368 -3933.202368 -3933.202368 0.000001 -4.710095 0.000013
spin moment: {S} , |S| = { -0.00114 -0.00066 6.00345 } 6.00345
scf: 9 -3933.202368 -3933.202368 -3933.202368 0.000001 -4.710095 0.000007
spin moment: {S} , |S| = { -0.00114 -0.00066 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000009896
max |H_out - H_in| (eV) : 0.0000067152
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2024
spin moment: {S} , |S| = { -0.00114 -0.00066 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.002155 0.009587 0.002302
2 0.006853 -0.010135 -0.007892
3 0.005811 -0.004073 -0.001521
4 -0.000017 0.001830 0.003014
5 0.000613 -0.002745 0.001609
6 -0.001314 0.001407 0.002136
7 0.000639 0.001917 -0.001561
8 -0.000467 -0.005159 0.000598
----------------------------------------
Tot 0.009963 -0.007371 -0.001316
----------------------------------------
Max 0.010135
Res 0.004240 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.010135 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.03 -0.06 -0.01 0.02 0.07
(Free)E + p*V (eV/cell) -3933.1878
Target enthalpy (eV/cell) -3933.2024
siesta: Stress tensor (static) (eV/Ang**3):
-0.000021 0.000045 0.000010
0.000045 0.000019 -0.000005
0.000010 -0.000005 -0.000038
siesta: Pressure (static): 0.02152678 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000021 0.000045 0.000010
0.000045 0.000019 -0.000005
0.000010 -0.000005 -0.000038
siesta: Pressure (total): 0.02152678 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26130 0.03213 -0.000 -0.000 0.032
1 2 4s 0.84822 0.04262 -0.000 -0.000 0.043
1 3 4py 0.21161 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21182 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.11910 0.68301 0.008 -0.000 0.683
1 7 3dyz 1.01969 0.40959 -0.009 -0.000 0.409
1 8 3dz2 1.19353 0.93758 -0.000 -0.000 0.938
1 9 3dxz 1.01991 0.40937 0.009 -0.000 0.409
1 10 3dx2-y2 1.11935 0.68347 -0.008 -0.000 0.683
1 11 3dxy -0.15796 0.01809 -0.004 0.000 -0.018
1 12 3dyz -0.18204 0.00559 0.004 0.000 0.004
1 13 3dz2 -0.11355 0.02341 0.000 0.000 -0.023
1 14 3dxz -0.18231 0.00564 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15812 0.01826 0.004 0.000 -0.018
1 Total 5.90614 3.23644 -0.001 -0.000 3.236
2 1 4s -0.26082 0.03212 -0.000 -0.000 0.032
2 2 4s 0.84755 0.04269 -0.000 -0.000 0.043
2 3 4py 0.21168 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21821 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21185 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11897 0.68305 0.008 -0.000 0.683
2 7 3dyz 1.01970 0.40980 -0.009 -0.000 0.410
2 8 3dz2 1.19319 0.93751 -0.000 -0.000 0.938
2 9 3dxz 1.01979 0.40946 0.009 -0.000 0.409
2 10 3dx2-y2 1.11925 0.68344 -0.008 -0.000 0.683
2 11 3dxy -0.15794 0.01808 -0.004 0.000 -0.018
2 12 3dyz -0.18211 0.00558 0.004 -0.000 0.004
2 13 3dz2 -0.11328 0.02325 0.000 0.000 -0.023
2 14 3dxz -0.18218 0.00565 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15800 0.01815 0.004 0.000 -0.018
2 Total 5.90588 3.23709 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81202 6.47353 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87167 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04357 0.00499 -0.000 0.000 0.005
3 3 4py 1.70675 0.00473 0.000 0.004 0.003
3 4 4pz 1.69870 0.02227 0.003 -0.004 -0.022
3 5 4px 1.49986 0.05061 -0.002 -0.000 -0.051
3 6 4py 0.03385 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01463 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10767 0.00102 0.000 -0.000 0.001
3 9 4Pdxy 0.01233 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01207 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03111 0.07836 0.000 -0.000 -0.078
4 1 4s 1.87174 0.01136 0.000 0.000 -0.011
4 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70726 0.00461 0.000 -0.004 0.003
4 4 4pz 1.69970 0.02230 0.003 0.004 -0.022
4 5 4px 1.50051 0.05091 -0.002 0.000 -0.051
4 6 4py 0.03344 0.00680 0.000 0.001 -0.007
4 7 4pz 0.01411 0.00773 -0.001 -0.001 -0.008
4 8 4px 0.10712 0.00113 0.000 0.000 0.001
4 9 4Pdxy 0.01230 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01161 0.00263 -0.000 -0.000 0.003
4 Total 7.03172 0.07873 0.000 0.000 -0.079
5 1 4s 1.87169 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00498 0.000 -0.000 0.005
5 3 4py 1.39615 0.07751 0.000 0.000 -0.078
5 4 4pz 1.69869 0.02199 -0.005 0.000 -0.021
5 5 4px 1.81000 0.02993 0.004 -0.000 0.030
5 6 4py 0.14463 0.00482 -0.000 0.000 0.005
5 7 4pz 0.01477 0.00781 0.001 -0.000 -0.008
5 8 4px -0.00292 0.01077 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01270 0.00244 0.000 -0.000 0.002
5 Total 7.03100 0.07816 -0.001 0.000 -0.078
6 1 4s 1.87171 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04355 0.00500 -0.000 0.000 0.005
6 3 4py 1.70644 0.00463 0.000 0.004 0.003
6 4 4pz 1.69943 0.02199 0.003 -0.004 -0.021
6 5 4px 1.49994 0.05071 -0.002 -0.000 -0.051
6 6 4py 0.03386 0.00683 0.000 -0.001 -0.007
6 7 4pz 0.01442 0.00778 -0.001 0.001 -0.008
6 8 4px 0.10764 0.00107 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
6 Total 7.03134 0.07828 0.000 -0.000 -0.078
7 1 4s 1.87178 0.01137 0.000 0.000 -0.011
7 2 4s 0.04353 0.00501 -0.000 -0.000 0.005
7 3 4py 1.70683 0.00457 0.000 -0.004 0.002
7 4 4pz 1.70009 0.02212 0.003 0.004 -0.022
7 5 4px 1.50043 0.05093 -0.002 0.000 -0.051
7 6 4py 0.03361 0.00680 0.000 0.001 -0.007
7 7 4pz 0.01405 0.00773 -0.001 -0.001 -0.008
7 8 4px 0.10720 0.00115 0.000 0.000 0.001
7 9 4Pdxy 0.01230 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01201 0.00246 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
7 Total 7.03179 0.07863 0.000 0.000 -0.079
8 1 4s 1.87170 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04358 0.00499 0.000 -0.000 0.005
8 3 4py 1.39580 0.07745 0.000 -0.000 -0.077
8 4 4pz 1.69884 0.02185 -0.005 0.000 -0.021
8 5 4px 1.80975 0.02996 0.004 -0.000 0.030
8 6 4py 0.14496 0.00479 -0.000 0.000 0.005
8 7 4pz 0.01483 0.00782 0.001 -0.000 -0.008
8 8 4px -0.00283 0.01077 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00250 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00244 0.000 -0.000 0.002
8 Total 7.03101 0.07792 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 177
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453089 0.000000 0.000000
-3.226544 5.588539 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453089 6.453089 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8802
<dSpData1D:S at geom step 177
<sparsity:sparsity for geom step 177
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 178
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 177
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00114 -0.00066 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.858 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202850 -3933.202369 -3933.202369 0.000161 -4.709756 0.002495
spin moment: {S} , |S| = { -0.00114 -0.00065 6.00345 } 6.00345
scf: 2 -3933.202360 -3933.202365 -3933.202365 0.000118 -4.709760 0.007639
spin moment: {S} , |S| = { -0.00114 -0.00065 6.00345 } 6.00345
scf: 3 -3933.202367 -3933.202370 -3933.202370 0.000097 -4.709760 0.000296
spin moment: {S} , |S| = { -0.00114 -0.00065 6.00345 } 6.00345
scf: 4 -3933.202370 -3933.202370 -3933.202370 0.000007 -4.709763 0.000050
spin moment: {S} , |S| = { -0.00114 -0.00065 6.00345 } 6.00345
scf: 5 -3933.202370 -3933.202370 -3933.202370 0.000001 -4.709765 0.000027
spin moment: {S} , |S| = { -0.00114 -0.00065 6.00345 } 6.00345
scf: 6 -3933.202370 -3933.202370 -3933.202370 0.000003 -4.709768 0.000013
spin moment: {S} , |S| = { -0.00114 -0.00064 6.00345 } 6.00345
scf: 7 -3933.202370 -3933.202370 -3933.202370 0.000001 -4.709769 0.000011
spin moment: {S} , |S| = { -0.00114 -0.00064 6.00345 } 6.00345
scf: 8 -3933.202370 -3933.202370 -3933.202370 0.000000 -4.709769 0.000006
spin moment: {S} , |S| = { -0.00114 -0.00064 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000003739
max |H_out - H_in| (eV) : 0.0000055623
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2024
spin moment: {S} , |S| = { -0.00114 -0.00064 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.000391 0.008661 0.002236
2 0.003828 -0.008924 -0.005036
3 0.005076 -0.004008 -0.001351
4 0.000144 0.001854 0.002153
5 0.001161 -0.002973 0.002039
6 0.000384 0.001200 0.000836
7 0.000789 0.001233 -0.001349
8 -0.000649 -0.004728 -0.000042
----------------------------------------
Tot 0.010342 -0.007685 -0.000515
----------------------------------------
Max 0.008924
Res 0.003506 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.008924 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.03 -0.06 -0.01 0.01 0.07
(Free)E + p*V (eV/cell) -3933.1891
Target enthalpy (eV/cell) -3933.2024
siesta: Stress tensor (static) (eV/Ang**3):
-0.000019 0.000045 0.000008
0.000045 0.000019 -0.000004
0.000008 -0.000004 -0.000036
siesta: Pressure (static): 0.01964222 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000019 0.000045 0.000008
0.000045 0.000019 -0.000004
0.000008 -0.000004 -0.000036
siesta: Pressure (total): 0.01964222 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26132 0.03213 -0.000 -0.000 0.032
1 2 4s 0.84822 0.04262 -0.000 -0.000 0.043
1 3 4py 0.21162 0.03211 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21181 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11909 0.68304 0.008 -0.000 0.683
1 7 3dyz 1.01969 0.40956 -0.009 -0.000 0.409
1 8 3dz2 1.19351 0.93757 -0.000 -0.000 0.938
1 9 3dxz 1.01991 0.40942 0.009 -0.000 0.409
1 10 3dx2-y2 1.11933 0.68344 -0.008 -0.000 0.683
1 11 3dxy -0.15794 0.01808 -0.004 0.000 -0.018
1 12 3dyz -0.18204 0.00560 0.004 -0.000 0.004
1 13 3dz2 -0.11353 0.02340 0.000 0.000 -0.023
1 14 3dxz -0.18230 0.00564 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15812 0.01824 0.004 0.000 -0.018
1 Total 5.90611 3.23648 -0.001 -0.000 3.236
2 1 4s -0.26085 0.03213 -0.000 -0.000 0.032
2 2 4s 0.84755 0.04269 -0.000 -0.000 0.043
2 3 4py 0.21169 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21821 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21185 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11895 0.68306 0.008 -0.000 0.683
2 7 3dyz 1.01967 0.40978 -0.009 -0.000 0.410
2 8 3dz2 1.19317 0.93750 -0.000 -0.000 0.938
2 9 3dxz 1.01981 0.40950 0.009 -0.000 0.409
2 10 3dx2-y2 1.11925 0.68342 -0.008 -0.000 0.683
2 11 3dxy -0.15791 0.01807 -0.004 -0.000 -0.018
2 12 3dyz -0.18209 0.00559 0.004 -0.000 0.004
2 13 3dz2 -0.11326 0.02324 0.000 0.000 -0.023
2 14 3dxz -0.18220 0.00565 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15801 0.01814 0.004 0.000 -0.018
2 Total 5.90585 3.23713 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81195 6.47361 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87167 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04357 0.00499 -0.000 0.000 0.005
3 3 4py 1.70675 0.00472 0.000 0.004 0.003
3 4 4pz 1.69878 0.02226 0.003 -0.004 -0.022
3 5 4px 1.49986 0.05063 -0.002 -0.000 -0.051
3 6 4py 0.03384 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01460 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10765 0.00103 0.000 -0.000 0.001
3 9 4Pdxy 0.01233 0.00251 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01207 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03115 0.07837 0.000 -0.000 -0.078
4 1 4s 1.87174 0.01136 0.000 0.000 -0.011
4 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70715 0.00462 0.000 -0.004 0.003
4 4 4pz 1.69966 0.02226 0.003 0.004 -0.022
4 5 4px 1.50037 0.05090 -0.002 0.000 -0.051
4 6 4py 0.03350 0.00681 0.000 0.001 -0.007
4 7 4pz 0.01415 0.00774 -0.001 -0.001 -0.008
4 8 4px 0.10721 0.00112 0.000 0.000 0.001
4 9 4Pdxy 0.01230 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01161 0.00263 -0.000 -0.000 0.003
4 Total 7.03164 0.07870 0.000 0.000 -0.079
5 1 4s 1.87170 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04357 0.00498 0.000 -0.000 0.005
5 3 4py 1.39623 0.07752 0.000 0.000 -0.078
5 4 4pz 1.69876 0.02198 -0.005 0.000 -0.021
5 5 4px 1.81000 0.02991 0.004 -0.000 0.030
5 6 4py 0.14460 0.00482 -0.000 0.000 0.005
5 7 4pz 0.01474 0.00781 0.001 -0.000 -0.008
5 8 4px -0.00293 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01270 0.00244 0.000 -0.000 0.002
5 Total 7.03107 0.07816 -0.001 0.000 -0.078
6 1 4s 1.87173 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04355 0.00500 -0.000 0.000 0.005
6 3 4py 1.70649 0.00461 0.000 0.004 0.003
6 4 4pz 1.69952 0.02202 0.003 -0.004 -0.021
6 5 4px 1.50012 0.05076 -0.002 -0.000 -0.051
6 6 4py 0.03382 0.00682 0.000 -0.001 -0.007
6 7 4pz 0.01436 0.00777 -0.001 0.001 -0.008
6 8 4px 0.10751 0.00109 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00264 -0.000 0.000 0.003
6 Total 7.03143 0.07837 0.000 -0.000 -0.078
7 1 4s 1.87177 0.01136 0.000 0.000 -0.011
7 2 4s 0.04353 0.00501 -0.000 -0.000 0.005
7 3 4py 1.70677 0.00458 0.000 -0.004 0.002
7 4 4pz 1.69999 0.02213 0.003 0.004 -0.022
7 5 4px 1.50039 0.05092 -0.002 0.000 -0.051
7 6 4py 0.03365 0.00681 0.000 0.001 -0.007
7 7 4pz 0.01410 0.00773 -0.001 -0.001 -0.008
7 8 4px 0.10723 0.00115 0.000 0.000 0.001
7 9 4Pdxy 0.01230 0.00249 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01202 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01160 0.00264 -0.000 -0.000 0.003
7 Total 7.03172 0.07863 0.000 0.000 -0.079
8 1 4s 1.87170 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00499 0.000 -0.000 0.005
8 3 4py 1.39585 0.07745 0.000 0.000 -0.077
8 4 4pz 1.69880 0.02188 -0.005 0.000 -0.021
8 5 4px 1.80981 0.02997 0.004 -0.000 0.030
8 6 4py 0.14492 0.00480 -0.000 0.000 0.005
8 7 4pz 0.01483 0.00781 0.001 -0.000 -0.008
8 8 4px -0.00285 0.01077 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00244 0.000 -0.000 0.002
8 Total 7.03104 0.07795 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 28. Mean atomic displacement = 0.0018
====================================
Begin CG opt. move = 178
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453079 0.000000 0.000000
-3.226540 5.588530 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453079 6.453079 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8770
<dSpData1D:S at geom step 178
<sparsity:sparsity for geom step 178
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 179
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 178
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00114 -0.00064 6.00342 } 6.00342
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.862 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201372 -3933.202388 -3933.202388 0.000359 -4.709671 0.003468
spin moment: {S} , |S| = { -0.00114 -0.00064 6.00345 } 6.00345
scf: 2 -3933.202313 -3933.202369 -3933.202369 0.000403 -4.709851 0.017521
spin moment: {S} , |S| = { -0.00114 -0.00063 6.00345 } 6.00345
scf: 3 -3933.202401 -3933.202389 -3933.202389 0.000378 -4.709715 0.000806
spin moment: {S} , |S| = { -0.00114 -0.00063 6.00345 } 6.00345
scf: 4 -3933.202389 -3933.202389 -3933.202389 0.000013 -4.709726 0.000140
spin moment: {S} , |S| = { -0.00114 -0.00063 6.00345 } 6.00345
scf: 5 -3933.202389 -3933.202389 -3933.202389 0.000005 -4.709727 0.000085
spin moment: {S} , |S| = { -0.00114 -0.00063 6.00345 } 6.00345
scf: 6 -3933.202390 -3933.202389 -3933.202389 0.000007 -4.709725 0.000053
spin moment: {S} , |S| = { -0.00113 -0.00063 6.00345 } 6.00345
scf: 7 -3933.202389 -3933.202389 -3933.202389 0.000001 -4.709724 0.000034
spin moment: {S} , |S| = { -0.00113 -0.00063 6.00345 } 6.00345
scf: 8 -3933.202389 -3933.202389 -3933.202389 0.000002 -4.709724 0.000013
spin moment: {S} , |S| = { -0.00113 -0.00062 6.00345 } 6.00345
scf: 9 -3933.202389 -3933.202389 -3933.202389 0.000001 -4.709724 0.000004
spin moment: {S} , |S| = { -0.00113 -0.00062 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000008025
max |H_out - H_in| (eV) : 0.0000038993
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2024
spin moment: {S} , |S| = { -0.00113 -0.00062 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.003170 0.003992 -0.000367
2 0.006796 -0.008020 -0.003586
3 0.002663 -0.003924 -0.000156
4 0.002814 0.002115 0.001119
5 0.000135 -0.001584 0.000960
6 -0.001295 0.001268 0.002081
7 0.000431 0.001074 0.000146
8 -0.001395 -0.004164 0.000013
----------------------------------------
Tot 0.013319 -0.009243 0.000210
----------------------------------------
Max 0.008020
Res 0.003009 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.008020 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.03 -0.07 -0.00 0.02 0.07
(Free)E + p*V (eV/cell) -3933.1866
Target enthalpy (eV/cell) -3933.2024
siesta: Stress tensor (static) (eV/Ang**3):
-0.000024 0.000046 0.000010
0.000046 0.000021 -0.000003
0.000010 -0.000003 -0.000041
siesta: Pressure (static): 0.02339930 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000024 0.000046 0.000010
0.000046 0.000021 -0.000003
0.000010 -0.000003 -0.000041
siesta: Pressure (total): 0.02339930 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26111 0.03212 -0.000 -0.000 0.032
1 2 4s 0.84800 0.04264 -0.000 -0.000 0.043
1 3 4py 0.21166 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21181 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11909 0.68298 0.008 -0.000 0.683
1 7 3dyz 1.01971 0.40969 -0.009 -0.000 0.410
1 8 3dz2 1.19344 0.93756 -0.000 -0.000 0.938
1 9 3dxz 1.01987 0.40938 0.009 -0.000 0.409
1 10 3dx2-y2 1.11933 0.68348 -0.008 -0.000 0.683
1 11 3dxy -0.15799 0.01809 -0.004 0.000 -0.018
1 12 3dyz -0.18202 0.00561 0.004 0.000 0.004
1 13 3dz2 -0.11347 0.02337 0.000 0.000 -0.023
1 14 3dxz -0.18230 0.00562 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15809 0.01823 0.004 -0.000 -0.018
1 Total 5.90610 3.23660 -0.001 -0.000 3.237
2 1 4s -0.26094 0.03212 -0.000 -0.000 0.032
2 2 4s 0.84775 0.04267 -0.000 -0.000 0.043
2 3 4py 0.21172 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21820 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21178 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11908 0.68305 0.008 -0.000 0.683
2 7 3dyz 1.01980 0.40979 -0.009 -0.000 0.410
2 8 3dz2 1.19331 0.93753 -0.000 -0.000 0.938
2 9 3dxz 1.01973 0.40939 0.009 -0.000 0.409
2 10 3dx2-y2 1.11925 0.68341 -0.008 -0.000 0.683
2 11 3dxy -0.15802 0.01812 -0.004 -0.000 -0.018
2 12 3dyz -0.18217 0.00559 0.004 -0.000 0.004
2 13 3dz2 -0.11337 0.02331 0.000 0.000 -0.023
2 14 3dxz -0.18213 0.00565 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15800 0.01816 0.004 0.000 -0.018
2 Total 5.90600 3.23685 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81210 6.47345 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87169 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04357 0.00499 -0.000 0.000 0.005
3 3 4py 1.70689 0.00474 0.000 0.004 0.003
3 4 4pz 1.69882 0.02227 0.003 -0.004 -0.022
3 5 4px 1.49997 0.05070 -0.002 -0.000 -0.051
3 6 4py 0.03377 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01456 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10756 0.00105 0.000 -0.000 0.001
3 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03122 0.07841 0.000 -0.000 -0.078
4 1 4s 1.87171 0.01135 0.000 0.000 -0.011
4 2 4s 0.04355 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70720 0.00468 0.000 -0.004 0.003
4 4 4pz 1.69939 0.02225 0.003 0.004 -0.022
4 5 4px 1.50011 0.05085 -0.002 0.000 -0.051
4 6 4py 0.03353 0.00683 0.000 0.001 -0.007
4 7 4pz 0.01429 0.00775 -0.001 -0.001 -0.008
4 8 4px 0.10738 0.00110 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00247 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00264 -0.000 -0.000 0.003
4 Total 7.03149 0.07857 0.000 0.000 -0.079
5 1 4s 1.87169 0.01133 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00499 0.000 -0.000 0.005
5 3 4py 1.39613 0.07755 0.000 0.000 -0.078
5 4 4pz 1.69888 0.02202 -0.005 0.000 -0.021
5 5 4px 1.81013 0.02991 0.004 -0.000 0.030
5 6 4py 0.14459 0.00483 -0.000 0.000 0.005
5 7 4pz 0.01467 0.00780 0.001 0.000 -0.008
5 8 4px -0.00300 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01270 0.00243 0.000 -0.000 0.002
5 Total 7.03106 0.07824 -0.001 0.000 -0.078
6 1 4s 1.87171 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04355 0.00500 -0.000 0.000 0.005
6 3 4py 1.70655 0.00467 0.000 0.004 0.003
6 4 4pz 1.69943 0.02198 0.003 -0.004 -0.021
6 5 4px 1.49982 0.05075 -0.002 -0.000 -0.051
6 6 4py 0.03383 0.00684 0.000 -0.001 -0.007
6 7 4pz 0.01444 0.00778 -0.001 0.001 -0.008
6 8 4px 0.10768 0.00107 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
6 Total 7.03135 0.07824 0.000 -0.000 -0.078
7 1 4s 1.87175 0.01136 0.000 0.000 -0.011
7 2 4s 0.04354 0.00501 -0.000 -0.000 0.005
7 3 4py 1.70676 0.00464 0.000 -0.004 0.003
7 4 4pz 1.69984 0.02206 0.003 0.004 -0.021
7 5 4px 1.50006 0.05092 -0.002 0.000 -0.051
7 6 4py 0.03370 0.00683 0.000 0.001 -0.007
7 7 4pz 0.01420 0.00775 -0.001 -0.001 -0.008
7 8 4px 0.10743 0.00113 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00889 0.00144 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00264 -0.000 -0.000 0.003
7 Total 7.03158 0.07849 0.000 0.000 -0.078
8 1 4s 1.87172 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00499 0.000 -0.000 0.005
8 3 4py 1.39601 0.07753 0.000 0.000 -0.078
8 4 4pz 1.69915 0.02188 -0.005 0.000 -0.021
8 5 4px 1.80988 0.02988 0.004 -0.000 0.030
8 6 4py 0.14478 0.00483 -0.000 0.000 0.005
8 7 4pz 0.01465 0.00780 0.001 -0.000 -0.008
8 8 4px -0.00294 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00244 0.000 -0.000 0.002
8 Total 7.03119 0.07808 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 179
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453070 0.000000 0.000000
-3.226535 5.588522 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453070 6.453070 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8738
<dSpData1D:S at geom step 179
<sparsity:sparsity for geom step 179
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 180
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 179
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00113 -0.00062 6.00342 } 6.00342
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.866 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201382 -3933.202403 -3933.202403 0.000359 -4.709632 0.003469
spin moment: {S} , |S| = { -0.00113 -0.00062 6.00345 } 6.00345
scf: 2 -3933.202329 -3933.202383 -3933.202383 0.000401 -4.709724 0.017447
spin moment: {S} , |S| = { -0.00113 -0.00061 6.00345 } 6.00345
scf: 3 -3933.202416 -3933.202404 -3933.202404 0.000376 -4.709652 0.000807
spin moment: {S} , |S| = { -0.00113 -0.00061 6.00345 } 6.00345
scf: 4 -3933.202404 -3933.202404 -3933.202404 0.000013 -4.709657 0.000141
spin moment: {S} , |S| = { -0.00113 -0.00061 6.00345 } 6.00345
scf: 5 -3933.202404 -3933.202404 -3933.202404 0.000005 -4.709657 0.000085
spin moment: {S} , |S| = { -0.00113 -0.00061 6.00345 } 6.00345
scf: 6 -3933.202404 -3933.202404 -3933.202404 0.000007 -4.709655 0.000053
spin moment: {S} , |S| = { -0.00113 -0.00061 6.00345 } 6.00345
scf: 7 -3933.202404 -3933.202404 -3933.202404 0.000001 -4.709655 0.000034
spin moment: {S} , |S| = { -0.00113 -0.00061 6.00345 } 6.00345
scf: 8 -3933.202404 -3933.202404 -3933.202404 0.000002 -4.709655 0.000013
spin moment: {S} , |S| = { -0.00113 -0.00060 6.00345 } 6.00345
scf: 9 -3933.202404 -3933.202404 -3933.202404 0.000001 -4.709655 0.000004
spin moment: {S} , |S| = { -0.00112 -0.00060 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000008123
max |H_out - H_in| (eV) : 0.0000039039
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2024
spin moment: {S} , |S| = { -0.00112 -0.00060 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.006687 -0.000489 -0.002944
2 0.008741 -0.006397 -0.002314
3 0.000255 -0.003846 0.001031
4 0.005486 0.002368 0.000082
5 -0.000888 -0.000197 -0.000116
6 -0.002977 0.001337 0.003327
7 0.000073 0.000916 0.001645
8 -0.002130 -0.003605 0.000072
----------------------------------------
Tot 0.015246 -0.009913 0.000784
----------------------------------------
Max 0.008741
Res 0.003364 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.008741 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.04 -0.07 -0.00 0.02 0.07
(Free)E + p*V (eV/cell) -3933.1843
Target enthalpy (eV/cell) -3933.2024
siesta: Stress tensor (static) (eV/Ang**3):
-0.000028 0.000046 0.000013
0.000046 0.000023 -0.000001
0.000013 -0.000001 -0.000046
siesta: Pressure (static): 0.02678187 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000028 0.000046 0.000013
0.000046 0.000023 -0.000001
0.000013 -0.000001 -0.000046
siesta: Pressure (total): 0.02678187 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26090 0.03210 -0.000 -0.000 0.032
1 2 4s 0.84778 0.04267 -0.000 -0.000 0.043
1 3 4py 0.21169 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21180 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11910 0.68291 0.008 -0.000 0.683
1 7 3dyz 1.01973 0.40983 -0.009 -0.000 0.410
1 8 3dz2 1.19337 0.93755 -0.000 -0.000 0.938
1 9 3dxz 1.01983 0.40933 0.009 -0.000 0.409
1 10 3dx2-y2 1.11932 0.68353 -0.008 -0.000 0.683
1 11 3dxy -0.15803 0.01810 -0.004 0.000 -0.018
1 12 3dyz -0.18200 0.00562 0.004 0.000 0.004
1 13 3dz2 -0.11342 0.02334 0.000 0.000 -0.023
1 14 3dxz -0.18230 0.00561 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15806 0.01822 0.004 -0.000 -0.018
1 Total 5.90609 3.23672 -0.001 -0.000 3.237
2 1 4s -0.26102 0.03211 -0.000 -0.000 0.032
2 2 4s 0.84794 0.04265 -0.000 -0.000 0.043
2 3 4py 0.21175 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21819 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21172 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11922 0.68304 0.008 -0.000 0.683
2 7 3dyz 1.01994 0.40980 -0.009 -0.000 0.410
2 8 3dz2 1.19345 0.93757 -0.000 -0.000 0.938
2 9 3dxz 1.01965 0.40929 0.009 -0.000 0.409
2 10 3dx2-y2 1.11926 0.68340 -0.008 -0.000 0.683
2 11 3dxy -0.15814 0.01817 -0.004 -0.000 -0.018
2 12 3dyz -0.18225 0.00558 0.004 -0.000 0.004
2 13 3dz2 -0.11349 0.02338 0.000 0.000 -0.023
2 14 3dxz -0.18206 0.00565 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15799 0.01818 0.004 0.000 -0.018
2 Total 5.90615 3.23657 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81224 6.47330 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87170 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00499 -0.000 0.000 0.005
3 3 4py 1.70703 0.00476 0.000 0.004 0.003
3 4 4pz 1.69885 0.02228 0.003 -0.004 -0.022
3 5 4px 1.50007 0.05077 -0.002 -0.000 -0.051
3 6 4py 0.03370 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01452 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10747 0.00108 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00264 -0.000 0.000 0.003
3 Total 7.03130 0.07844 0.000 -0.000 -0.078
4 1 4s 1.87167 0.01135 0.000 0.000 -0.011
4 2 4s 0.04357 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70724 0.00474 0.000 -0.004 0.003
4 4 4pz 1.69911 0.02223 0.003 0.004 -0.022
4 5 4px 1.49985 0.05080 -0.002 0.000 -0.051
4 6 4py 0.03357 0.00685 0.000 0.001 -0.007
4 7 4pz 0.01442 0.00777 -0.001 -0.001 -0.008
4 8 4px 0.10755 0.00107 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00264 -0.000 -0.000 0.003
4 Total 7.03134 0.07844 0.000 0.000 -0.078
5 1 4s 1.87167 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00499 0.000 -0.000 0.005
5 3 4py 1.39604 0.07759 0.000 0.000 -0.078
5 4 4pz 1.69899 0.02206 -0.005 0.000 -0.021
5 5 4px 1.81026 0.02991 0.004 -0.000 0.030
5 6 4py 0.14458 0.00484 -0.000 -0.000 0.005
5 7 4pz 0.01459 0.00780 0.001 0.000 -0.008
5 8 4px -0.00307 0.01077 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01270 0.00243 0.000 -0.000 0.002
5 Total 7.03106 0.07832 -0.001 0.000 -0.078
6 1 4s 1.87168 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04356 0.00500 -0.000 0.000 0.005
6 3 4py 1.70660 0.00473 0.000 0.004 0.003
6 4 4pz 1.69934 0.02194 0.003 -0.004 -0.021
6 5 4px 1.49951 0.05073 -0.002 -0.000 -0.051
6 6 4py 0.03384 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01451 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10786 0.00106 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
6 Total 7.03127 0.07811 0.000 -0.000 -0.078
7 1 4s 1.87172 0.01136 0.000 0.000 -0.011
7 2 4s 0.04355 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70674 0.00469 0.000 -0.004 0.003
7 4 4pz 1.69970 0.02200 0.003 0.004 -0.021
7 5 4px 1.49972 0.05092 -0.002 0.000 -0.051
7 6 4py 0.03374 0.00684 0.000 0.001 -0.007
7 7 4pz 0.01431 0.00777 -0.001 -0.001 -0.008
7 8 4px 0.10763 0.00111 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00247 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
7 Total 7.03145 0.07835 0.000 0.000 -0.078
8 1 4s 1.87173 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39617 0.07761 0.000 0.000 -0.078
8 4 4pz 1.69950 0.02188 -0.005 0.000 -0.021
8 5 4px 1.80995 0.02979 0.004 -0.000 0.029
8 6 4py 0.14465 0.00487 -0.000 0.000 0.005
8 7 4pz 0.01448 0.00779 0.001 -0.000 -0.008
8 8 4px -0.00304 0.01074 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01204 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01268 0.00243 0.000 -0.000 0.002
8 Total 7.03133 0.07820 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 180
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453060 0.000000 0.000000
-3.226530 5.588514 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453060 6.453060 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8706
<dSpData1D:S at geom step 180
<sparsity:sparsity for geom step 180
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 181
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 180
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00113 -0.00060 6.00342 } 6.00342
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.871 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201382 -3933.202408 -3933.202408 0.000359 -4.709417 0.003471
spin moment: {S} , |S| = { -0.00113 -0.00060 6.00344 } 6.00344
scf: 2 -3933.202334 -3933.202388 -3933.202388 0.000401 -4.709511 0.017428
spin moment: {S} , |S| = { -0.00112 -0.00059 6.00344 } 6.00345
scf: 3 -3933.202421 -3933.202409 -3933.202409 0.000376 -4.709438 0.000807
spin moment: {S} , |S| = { -0.00112 -0.00059 6.00344 } 6.00344
scf: 4 -3933.202409 -3933.202409 -3933.202409 0.000013 -4.709443 0.000141
spin moment: {S} , |S| = { -0.00112 -0.00059 6.00344 } 6.00344
scf: 5 -3933.202409 -3933.202409 -3933.202409 0.000005 -4.709443 0.000085
spin moment: {S} , |S| = { -0.00112 -0.00059 6.00344 } 6.00344
scf: 6 -3933.202409 -3933.202409 -3933.202409 0.000007 -4.709441 0.000053
spin moment: {S} , |S| = { -0.00112 -0.00059 6.00344 } 6.00344
scf: 7 -3933.202409 -3933.202409 -3933.202409 0.000001 -4.709441 0.000034
spin moment: {S} , |S| = { -0.00112 -0.00059 6.00344 } 6.00344
scf: 8 -3933.202409 -3933.202409 -3933.202409 0.000002 -4.709440 0.000013
spin moment: {S} , |S| = { -0.00112 -0.00059 6.00344 } 6.00344
scf: 9 -3933.202409 -3933.202409 -3933.202409 0.000001 -4.709441 0.000004
spin moment: {S} , |S| = { -0.00112 -0.00058 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000008124
max |H_out - H_in| (eV) : 0.0000038938
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2024
spin moment: {S} , |S| = { -0.00112 -0.00058 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 0.010043 -0.004877 -0.005546
2 0.007062 -0.001626 -0.000883
3 -0.002153 -0.003764 0.002219
4 0.008160 0.002625 -0.000959
5 -0.001916 0.001193 -0.001192
6 -0.004664 0.001403 0.004575
7 -0.000294 0.000759 0.003147
8 -0.002867 -0.003044 0.000128
----------------------------------------
Tot 0.013370 -0.007332 0.001489
----------------------------------------
Max 0.010043
Res 0.004011 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.010043 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.04 -0.08 0.00 0.03 0.07
(Free)E + p*V (eV/cell) -3933.1821
Target enthalpy (eV/cell) -3933.2024
siesta: Stress tensor (static) (eV/Ang**3):
-0.000031 0.000046 0.000016
0.000046 0.000025 0.000001
0.000016 0.000001 -0.000050
siesta: Pressure (static): 0.03006767 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000031 0.000046 0.000016
0.000046 0.000025 0.000001
0.000016 0.000001 -0.000050
siesta: Pressure (total): 0.03006767 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26070 0.03209 -0.000 -0.000 0.032
1 2 4s 0.84756 0.04269 -0.000 -0.000 0.043
1 3 4py 0.21172 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21180 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11910 0.68285 0.008 -0.000 0.683
1 7 3dyz 1.01974 0.40996 -0.009 -0.000 0.410
1 8 3dz2 1.19330 0.93754 -0.000 -0.000 0.938
1 9 3dxz 1.01979 0.40929 0.009 -0.000 0.409
1 10 3dx2-y2 1.11932 0.68357 -0.008 -0.000 0.684
1 11 3dxy -0.15807 0.01810 -0.004 0.000 -0.018
1 12 3dyz -0.18198 0.00563 0.004 0.000 0.004
1 13 3dz2 -0.11337 0.02331 0.000 0.000 -0.023
1 14 3dxz -0.18229 0.00560 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15803 0.01821 0.004 -0.000 -0.018
1 Total 5.90608 3.23685 -0.001 -0.000 3.237
2 1 4s -0.26111 0.03209 -0.000 -0.000 0.032
2 2 4s 0.84814 0.04263 -0.000 -0.000 0.043
2 3 4py 0.21178 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21817 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21165 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11935 0.68302 0.008 -0.000 0.683
2 7 3dyz 1.02006 0.40982 -0.009 -0.000 0.410
2 8 3dz2 1.19359 0.93760 -0.000 -0.000 0.938
2 9 3dxz 1.01957 0.40918 0.009 -0.000 0.409
2 10 3dx2-y2 1.11926 0.68340 -0.008 -0.000 0.683
2 11 3dxy -0.15825 0.01822 -0.004 -0.000 -0.018
2 12 3dyz -0.18233 0.00557 0.004 -0.000 0.004
2 13 3dz2 -0.11360 0.02345 -0.000 0.000 -0.023
2 14 3dxz -0.18200 0.00565 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15799 0.01820 0.004 0.000 -0.018
2 Total 5.90631 3.23629 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81239 6.47314 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87172 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00499 -0.000 0.000 0.005
3 3 4py 1.70717 0.00477 0.000 0.004 0.003
3 4 4pz 1.69889 0.02229 0.003 -0.004 -0.022
3 5 4px 1.50018 0.05084 -0.002 -0.000 -0.051
3 6 4py 0.03363 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01448 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10738 0.00110 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01162 0.00264 -0.000 0.000 0.003
3 Total 7.03137 0.07848 0.000 -0.000 -0.078
4 1 4s 1.87164 0.01134 0.000 0.000 -0.011
4 2 4s 0.04358 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70728 0.00481 0.000 -0.004 0.003
4 4 4pz 1.69883 0.02222 0.003 0.004 -0.022
4 5 4px 1.49959 0.05075 -0.002 0.000 -0.051
4 6 4py 0.03360 0.00687 0.000 0.001 -0.007
4 7 4pz 0.01456 0.00778 -0.001 -0.001 -0.008
4 8 4px 0.10772 0.00105 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
4 Total 7.03120 0.07831 0.000 0.000 -0.078
5 1 4s 1.87165 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04359 0.00499 0.000 -0.000 0.005
5 3 4py 1.39595 0.07762 0.000 0.000 -0.078
5 4 4pz 1.69910 0.02211 -0.005 0.000 -0.022
5 5 4px 1.81040 0.02991 0.004 -0.000 0.030
5 6 4py 0.14458 0.00485 -0.000 -0.000 0.005
5 7 4pz 0.01452 0.00779 0.001 0.000 -0.008
5 8 4px -0.00313 0.01077 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03106 0.07840 -0.001 0.000 -0.078
6 1 4s 1.87165 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04357 0.00500 -0.000 0.000 0.005
6 3 4py 1.70666 0.00478 0.000 0.004 0.003
6 4 4pz 1.69925 0.02190 0.003 -0.004 -0.021
6 5 4px 1.49921 0.05071 -0.002 -0.000 -0.051
6 6 4py 0.03385 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01459 0.00780 -0.001 0.001 -0.008
6 8 4px 0.10804 0.00104 0.000 -0.000 0.001
6 9 4Pdxy 0.01233 0.00252 -0.000 0.000 0.003
6 10 4Pdyz 0.00891 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00266 -0.000 0.000 0.003
6 Total 7.03119 0.07798 0.000 -0.000 -0.078
7 1 4s 1.87169 0.01135 0.000 0.000 -0.011
7 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70673 0.00475 0.000 -0.004 0.003
7 4 4pz 1.69956 0.02193 0.003 0.004 -0.021
7 5 4px 1.49938 0.05091 -0.002 0.000 -0.051
7 6 4py 0.03379 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01441 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10783 0.00109 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
7 Total 7.03131 0.07822 0.000 0.000 -0.078
8 1 4s 1.87175 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00500 0.000 -0.000 0.005
8 3 4py 1.39633 0.07768 0.000 0.000 -0.078
8 4 4pz 1.69985 0.02189 -0.005 0.000 -0.021
8 5 4px 1.81002 0.02969 0.004 -0.000 0.029
8 6 4py 0.14451 0.00491 -0.000 0.000 0.005
8 7 4pz 0.01430 0.00777 0.001 -0.000 -0.008
8 8 4px -0.00313 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
8 Total 7.03148 0.07833 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 181
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453060 0.000000 0.000000
-3.226530 5.588514 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453060 6.453060 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8707
<dSpData1D:S at geom step 181
<sparsity:sparsity for geom step 181
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 182
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 181
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00112 -0.00058 6.00345 } 6.00345
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.871 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202466 -3933.202409 -3933.202409 0.000020 -4.709453 0.000193
spin moment: {S} , |S| = { -0.00112 -0.00058 6.00344 } 6.00344
scf: 2 -3933.202410 -3933.202409 -3933.202409 0.000023 -4.709448 0.000987
spin moment: {S} , |S| = { -0.00111 -0.00058 6.00344 } 6.00344
scf: 3 -3933.202409 -3933.202409 -3933.202409 0.000021 -4.709452 0.000045
spin moment: {S} , |S| = { -0.00111 -0.00058 6.00344 } 6.00344
scf: 4 -3933.202409 -3933.202409 -3933.202409 0.000001 -4.709452 0.000008
spin moment: {S} , |S| = { -0.00111 -0.00058 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007000
max |H_out - H_in| (eV) : 0.0000076454
SCF cycle converged after 4 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2024
spin moment: {S} , |S| = { -0.00111 -0.00058 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 0.009856 -0.004633 -0.005403
2 0.007203 -0.001922 -0.000968
3 -0.002021 -0.003767 0.002153
4 0.008009 0.002609 -0.000901
5 -0.001859 0.001115 -0.001129
6 -0.004569 0.001402 0.004506
7 -0.000275 0.000767 0.003065
8 -0.002824 -0.003076 0.000125
----------------------------------------
Tot 0.013520 -0.007504 0.001449
----------------------------------------
Max 0.009856
Res 0.003956 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.009856 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.04 -0.08 0.00 0.02 0.07
(Free)E + p*V (eV/cell) -3933.1822
Target enthalpy (eV/cell) -3933.2024
siesta: Stress tensor (static) (eV/Ang**3):
-0.000031 0.000046 0.000016
0.000046 0.000025 0.000001
0.000016 0.000001 -0.000050
siesta: Pressure (static): 0.02988356 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000031 0.000046 0.000016
0.000046 0.000025 0.000001
0.000016 0.000001 -0.000050
siesta: Pressure (total): 0.02988356 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26071 0.03209 -0.000 -0.000 0.032
1 2 4s 0.84757 0.04269 -0.000 -0.000 0.043
1 3 4py 0.21172 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21180 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11910 0.68286 0.008 -0.000 0.683
1 7 3dyz 1.01974 0.40995 -0.009 -0.000 0.410
1 8 3dz2 1.19330 0.93754 -0.000 -0.000 0.938
1 9 3dxz 1.01979 0.40929 0.009 -0.000 0.409
1 10 3dx2-y2 1.11932 0.68357 -0.008 -0.000 0.684
1 11 3dxy -0.15807 0.01810 -0.004 0.000 -0.018
1 12 3dyz -0.18198 0.00563 0.004 0.000 0.004
1 13 3dz2 -0.11337 0.02331 0.000 0.000 -0.023
1 14 3dxz -0.18229 0.00560 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15803 0.01821 0.004 -0.000 -0.018
1 Total 5.90608 3.23684 -0.001 -0.000 3.237
2 1 4s -0.26111 0.03209 -0.000 -0.000 0.032
2 2 4s 0.84813 0.04263 -0.000 -0.000 0.043
2 3 4py 0.21178 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21817 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21165 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11934 0.68302 0.008 -0.000 0.683
2 7 3dyz 1.02006 0.40982 -0.009 -0.000 0.410
2 8 3dz2 1.19359 0.93760 -0.000 -0.000 0.938
2 9 3dxz 1.01957 0.40918 0.009 -0.000 0.409
2 10 3dx2-y2 1.11926 0.68340 -0.008 -0.000 0.683
2 11 3dxy -0.15824 0.01821 -0.004 -0.000 -0.018
2 12 3dyz -0.18232 0.00557 0.004 -0.000 0.004
2 13 3dz2 -0.11360 0.02345 -0.000 0.000 -0.023
2 14 3dxz -0.18200 0.00565 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15799 0.01820 0.004 0.000 -0.018
2 Total 5.90630 3.23630 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81238 6.47314 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87172 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00499 -0.000 0.000 0.005
3 3 4py 1.70717 0.00477 0.000 0.004 0.003
3 4 4pz 1.69889 0.02229 0.003 -0.004 -0.022
3 5 4px 1.50017 0.05084 -0.002 -0.000 -0.051
3 6 4py 0.03363 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01448 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10739 0.00110 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00264 -0.000 0.000 0.003
3 Total 7.03136 0.07847 0.000 -0.000 -0.078
4 1 4s 1.87165 0.01134 0.000 0.000 -0.011
4 2 4s 0.04358 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70727 0.00480 0.000 -0.004 0.003
4 4 4pz 1.69885 0.02222 0.003 0.004 -0.022
4 5 4px 1.49960 0.05075 -0.002 0.000 -0.051
4 6 4py 0.03360 0.00687 0.000 0.001 -0.007
4 7 4pz 0.01455 0.00778 -0.001 -0.001 -0.008
4 8 4px 0.10771 0.00105 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
4 Total 7.03120 0.07831 0.000 0.000 -0.078
5 1 4s 1.87165 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00499 0.000 -0.000 0.005
5 3 4py 1.39596 0.07762 0.000 0.000 -0.078
5 4 4pz 1.69909 0.02210 -0.005 0.000 -0.022
5 5 4px 1.81039 0.02991 0.004 -0.000 0.030
5 6 4py 0.14458 0.00485 -0.000 -0.000 0.005
5 7 4pz 0.01453 0.00779 0.001 0.000 -0.008
5 8 4px -0.00313 0.01077 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03106 0.07840 -0.001 0.000 -0.078
6 1 4s 1.87166 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04357 0.00500 -0.000 0.000 0.005
6 3 4py 1.70666 0.00478 0.000 0.004 0.003
6 4 4pz 1.69925 0.02190 0.003 -0.004 -0.021
6 5 4px 1.49922 0.05071 -0.002 -0.000 -0.051
6 6 4py 0.03385 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01458 0.00780 -0.001 0.001 -0.008
6 8 4px 0.10803 0.00104 0.000 -0.000 0.001
6 9 4Pdxy 0.01233 0.00252 -0.000 0.000 0.003
6 10 4Pdyz 0.00891 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00266 -0.000 0.000 0.003
6 Total 7.03120 0.07798 0.000 -0.000 -0.078
7 1 4s 1.87170 0.01135 0.000 0.000 -0.011
7 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70673 0.00475 0.000 -0.004 0.003
7 4 4pz 1.69957 0.02193 0.003 0.004 -0.021
7 5 4px 1.49940 0.05091 -0.002 0.000 -0.051
7 6 4py 0.03379 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01441 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10782 0.00109 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
7 Total 7.03132 0.07822 0.000 0.000 -0.078
8 1 4s 1.87175 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00500 0.000 -0.000 0.005
8 3 4py 1.39632 0.07768 0.000 0.000 -0.078
8 4 4pz 1.69983 0.02189 -0.005 0.000 -0.021
8 5 4px 1.81002 0.02970 0.004 -0.000 0.029
8 6 4py 0.14451 0.00491 -0.000 0.000 0.005
8 7 4pz 0.01431 0.00777 0.001 -0.000 -0.008
8 8 4px -0.00313 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
8 Total 7.03148 0.07832 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.001 6.003
cgvc: Finished line minimization 29. Mean atomic displacement = 0.0015
====================================
Begin CG opt. move = 182
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453086 0.000000 0.000000
-3.226543 5.588536 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453086 6.453086 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8793
<dSpData1D:S at geom step 182
<sparsity:sparsity for geom step 182
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 183
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 182
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00112 -0.00058 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.859 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202721 -3933.202419 -3933.202419 0.000216 -4.709226 0.003077
spin moment: {S} , |S| = { -0.00111 -0.00057 6.00345 } 6.00345
scf: 2 -3933.202392 -3933.202411 -3933.202411 0.000178 -4.709250 0.009701
spin moment: {S} , |S| = { -0.00111 -0.00057 6.00345 } 6.00345
scf: 3 -3933.202422 -3933.202420 -3933.202420 0.000145 -4.709233 0.000517
spin moment: {S} , |S| = { -0.00111 -0.00057 6.00345 } 6.00345
scf: 4 -3933.202420 -3933.202420 -3933.202420 0.000009 -4.709238 0.000132
spin moment: {S} , |S| = { -0.00111 -0.00057 6.00345 } 6.00345
scf: 5 -3933.202420 -3933.202420 -3933.202420 0.000003 -4.709239 0.000064
spin moment: {S} , |S| = { -0.00111 -0.00057 6.00345 } 6.00345
scf: 6 -3933.202420 -3933.202420 -3933.202420 0.000005 -4.709244 0.000019
spin moment: {S} , |S| = { -0.00111 -0.00057 6.00345 } 6.00345
scf: 7 -3933.202420 -3933.202420 -3933.202420 0.000002 -4.709245 0.000007
spin moment: {S} , |S| = { -0.00111 -0.00057 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000019560
max |H_out - H_in| (eV) : 0.0000072232
SCF cycle converged after 7 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2024
spin moment: {S} , |S| = { -0.00111 -0.00057 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.005656 -0.004756 -0.002148
2 0.001867 0.003497 0.001646
3 -0.001486 -0.003895 0.001765
4 0.009339 0.002627 -0.001466
5 -0.001274 0.000667 -0.001421
6 -0.003236 0.000109 0.002897
7 0.001415 0.000343 0.002648
8 -0.002352 -0.003241 0.000468
----------------------------------------
Tot 0.009930 -0.004648 0.004389
----------------------------------------
Max 0.009339
Res 0.003180 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.009339 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.05 -0.08 0.00 0.02 0.07
(Free)E + p*V (eV/cell) -3933.1860
Target enthalpy (eV/cell) -3933.2024
siesta: Stress tensor (static) (eV/Ang**3):
-0.000027 0.000045 0.000014
0.000046 0.000030 0.000003
0.000014 0.000003 -0.000049
siesta: Pressure (static): 0.02435278 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000027 0.000045 0.000014
0.000046 0.000030 0.000003
0.000014 0.000003 -0.000049
siesta: Pressure (total): 0.02435278 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26068 0.03209 -0.000 -0.000 0.032
1 2 4s 0.84752 0.04270 -0.000 -0.000 0.043
1 3 4py 0.21174 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21180 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11911 0.68284 0.008 -0.000 0.683
1 7 3dyz 1.01976 0.40997 -0.009 -0.000 0.410
1 8 3dz2 1.19326 0.93753 -0.000 -0.000 0.938
1 9 3dxz 1.01977 0.40931 0.009 -0.000 0.409
1 10 3dx2-y2 1.11928 0.68356 -0.008 -0.000 0.684
1 11 3dxy -0.15808 0.01809 -0.004 0.000 -0.018
1 12 3dyz -0.18197 0.00564 0.004 0.000 0.004
1 13 3dz2 -0.11334 0.02329 0.000 -0.000 -0.023
1 14 3dxz -0.18229 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15801 0.01820 0.004 -0.000 -0.018
1 Total 5.90605 3.23690 -0.001 -0.000 3.237
2 1 4s -0.26113 0.03209 -0.000 -0.000 0.032
2 2 4s 0.84816 0.04263 -0.000 -0.000 0.043
2 3 4py 0.21179 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21817 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21164 0.03211 0.000 -0.000 0.032
2 6 3dxy 1.11934 0.68300 0.008 -0.000 0.683
2 7 3dyz 1.02008 0.40985 -0.009 -0.000 0.410
2 8 3dz2 1.19358 0.93759 -0.000 -0.000 0.938
2 9 3dxz 1.01955 0.40915 0.009 -0.000 0.409
2 10 3dx2-y2 1.11926 0.68340 -0.008 -0.000 0.683
2 11 3dxy -0.15826 0.01822 -0.004 -0.000 -0.018
2 12 3dyz -0.18233 0.00558 0.004 -0.000 0.004
2 13 3dz2 -0.11359 0.02344 -0.000 0.000 -0.023
2 14 3dxz -0.18199 0.00564 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15797 0.01819 0.004 0.000 -0.018
2 Total 5.90630 3.23629 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81234 6.47320 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87171 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00499 -0.000 0.000 0.005
3 3 4py 1.70723 0.00482 0.000 0.004 0.003
3 4 4pz 1.69877 0.02228 0.003 -0.004 -0.022
3 5 4px 1.49994 0.05084 -0.002 -0.000 -0.051
3 6 4py 0.03365 0.00688 0.000 -0.001 -0.007
3 7 4pz 0.01455 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10752 0.00109 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00264 -0.000 0.000 0.003
3 Total 7.03130 0.07841 0.000 -0.000 -0.078
4 1 4s 1.87164 0.01134 0.000 0.000 -0.011
4 2 4s 0.04358 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70734 0.00484 0.000 -0.004 0.003
4 4 4pz 1.69872 0.02221 0.003 0.004 -0.022
4 5 4px 1.49938 0.05074 -0.002 0.000 -0.051
4 6 4py 0.03360 0.00688 0.000 0.001 -0.007
4 7 4pz 0.01462 0.00779 -0.001 -0.001 -0.008
4 8 4px 0.10783 0.00104 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00251 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
4 Total 7.03114 0.07824 0.000 0.000 -0.078
5 1 4s 1.87165 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00499 0.000 -0.000 0.005
5 3 4py 1.39605 0.07767 0.000 0.000 -0.078
5 4 4pz 1.69936 0.02209 -0.005 -0.000 -0.022
5 5 4px 1.81039 0.02982 0.004 -0.000 0.030
5 6 4py 0.14449 0.00487 -0.000 -0.000 0.005
5 7 4pz 0.01440 0.00778 0.001 0.000 -0.008
5 8 4px -0.00318 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03114 0.07849 -0.001 0.000 -0.078
6 1 4s 1.87169 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04356 0.00500 -0.000 0.000 0.005
6 3 4py 1.70674 0.00477 0.000 0.004 0.003
6 4 4pz 1.69934 0.02189 0.003 -0.004 -0.021
6 5 4px 1.49936 0.05078 -0.002 -0.000 -0.051
6 6 4py 0.03379 0.00688 0.000 -0.001 -0.007
6 7 4pz 0.01453 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10793 0.00107 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
6 Total 7.03129 0.07803 0.000 -0.000 -0.078
7 1 4s 1.87171 0.01135 0.000 0.000 -0.011
7 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70670 0.00477 0.000 -0.004 0.003
7 4 4pz 1.69950 0.02193 0.003 0.004 -0.021
7 5 4px 1.49943 0.05094 -0.002 0.000 -0.051
7 6 4py 0.03382 0.00687 0.000 0.001 -0.007
7 7 4pz 0.01444 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10780 0.00111 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
7 Total 7.03131 0.07821 0.000 0.000 -0.078
8 1 4s 1.87175 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00500 0.000 -0.000 0.005
8 3 4py 1.39625 0.07771 0.000 0.000 -0.078
8 4 4pz 1.69987 0.02193 -0.005 0.000 -0.021
8 5 4px 1.81011 0.02971 0.004 -0.000 0.029
8 6 4py 0.14453 0.00491 -0.000 0.000 0.005
8 7 4pz 0.01428 0.00776 0.001 -0.000 -0.008
8 8 4px -0.00316 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
8 Total 7.03148 0.07838 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 183
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453111 0.000000 0.000000
-3.226556 5.588558 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453111 6.453111 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8878
<dSpData1D:S at geom step 183
<sparsity:sparsity for geom step 183
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 184
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 183
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00111 -0.00057 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.848 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202721 -3933.202422 -3933.202422 0.000215 -4.709538 0.003086
spin moment: {S} , |S| = { -0.00110 -0.00057 6.00345 } 6.00345
scf: 2 -3933.202394 -3933.202414 -3933.202414 0.000179 -4.709564 0.009738
spin moment: {S} , |S| = { -0.00110 -0.00056 6.00345 } 6.00345
scf: 3 -3933.202425 -3933.202423 -3933.202423 0.000146 -4.709545 0.000517
spin moment: {S} , |S| = { -0.00110 -0.00056 6.00345 } 6.00345
scf: 4 -3933.202423 -3933.202423 -3933.202423 0.000009 -4.709550 0.000135
spin moment: {S} , |S| = { -0.00110 -0.00056 6.00345 } 6.00345
scf: 5 -3933.202423 -3933.202423 -3933.202423 0.000003 -4.709552 0.000065
spin moment: {S} , |S| = { -0.00110 -0.00056 6.00345 } 6.00345
scf: 6 -3933.202423 -3933.202423 -3933.202423 0.000005 -4.709556 0.000020
spin moment: {S} , |S| = { -0.00110 -0.00056 6.00345 } 6.00345
scf: 7 -3933.202423 -3933.202423 -3933.202423 0.000002 -4.709557 0.000009
spin moment: {S} , |S| = { -0.00110 -0.00056 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000020032
max |H_out - H_in| (eV) : 0.0000085314
SCF cycle converged after 7 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2024
spin moment: {S} , |S| = { -0.00110 -0.00056 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.001268 -0.005255 0.001271
2 0.000047 0.006913 0.003956
3 -0.000954 -0.004017 0.001382
4 0.010666 0.002642 -0.002031
5 -0.000689 0.000218 -0.001710
6 -0.001907 -0.001177 0.001291
7 0.003097 -0.000077 0.002239
8 -0.001875 -0.003407 0.000810
----------------------------------------
Tot 0.009652 -0.004159 0.007210
----------------------------------------
Max 0.010666
Res 0.003407 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.010666 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.06 -0.08 0.01 0.02 0.07
(Free)E + p*V (eV/cell) -3933.1899
Target enthalpy (eV/cell) -3933.2024
siesta: Stress tensor (static) (eV/Ang**3):
-0.000022 0.000045 0.000013
0.000045 0.000034 0.000004
0.000013 0.000004 -0.000048
siesta: Pressure (static): 0.01857351 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000022 0.000045 0.000013
0.000045 0.000034 0.000004
0.000013 0.000004 -0.000048
siesta: Pressure (total): 0.01857351 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26066 0.03209 -0.000 -0.000 0.032
1 2 4s 0.84747 0.04271 -0.000 -0.000 0.043
1 3 4py 0.21176 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21179 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11912 0.68283 0.008 -0.000 0.683
1 7 3dyz 1.01977 0.41000 -0.009 -0.000 0.410
1 8 3dz2 1.19322 0.93751 -0.000 -0.000 0.938
1 9 3dxz 1.01974 0.40933 0.009 -0.000 0.409
1 10 3dx2-y2 1.11924 0.68356 -0.008 -0.000 0.684
1 11 3dxy -0.15809 0.01808 -0.004 0.000 -0.018
1 12 3dyz -0.18196 0.00565 0.004 0.000 0.004
1 13 3dz2 -0.11330 0.02327 0.000 -0.000 -0.023
1 14 3dxz -0.18229 0.00558 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15799 0.01820 0.004 -0.000 -0.018
1 Total 5.90602 3.23696 -0.001 -0.000 3.237
2 1 4s -0.26116 0.03209 -0.000 -0.000 0.032
2 2 4s 0.84818 0.04263 -0.000 -0.000 0.043
2 3 4py 0.21181 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21163 0.03211 0.000 -0.000 0.032
2 6 3dxy 1.11934 0.68297 0.008 -0.000 0.683
2 7 3dyz 1.02011 0.40989 -0.009 -0.000 0.410
2 8 3dz2 1.19358 0.93759 -0.000 -0.000 0.938
2 9 3dxz 1.01952 0.40913 0.009 -0.000 0.409
2 10 3dx2-y2 1.11926 0.68341 -0.008 -0.000 0.683
2 11 3dxy -0.15828 0.01823 -0.004 -0.000 -0.018
2 12 3dyz -0.18233 0.00559 0.004 -0.000 0.004
2 13 3dz2 -0.11359 0.02344 -0.000 0.000 -0.023
2 14 3dxz -0.18198 0.00564 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15795 0.01818 0.004 0.000 -0.018
2 Total 5.90629 3.23629 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81231 6.47325 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87170 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00499 -0.000 0.000 0.005
3 3 4py 1.70729 0.00487 0.000 0.004 0.003
3 4 4pz 1.69865 0.02228 0.003 -0.004 -0.022
3 5 4px 1.49971 0.05084 -0.002 -0.000 -0.051
3 6 4py 0.03366 0.00690 0.000 -0.001 -0.007
3 7 4pz 0.01463 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10764 0.00107 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03123 0.07835 0.000 -0.000 -0.078
4 1 4s 1.87163 0.01134 0.000 0.000 -0.011
4 2 4s 0.04358 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70741 0.00489 0.000 -0.004 0.003
4 4 4pz 1.69860 0.02220 0.003 0.004 -0.022
4 5 4px 1.49917 0.05074 -0.002 0.000 -0.051
4 6 4py 0.03361 0.00689 0.000 0.001 -0.007
4 7 4pz 0.01470 0.00780 -0.001 -0.001 -0.008
4 8 4px 0.10796 0.00102 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00251 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01208 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
4 Total 7.03107 0.07818 0.000 0.000 -0.078
5 1 4s 1.87165 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00500 0.000 -0.000 0.005
5 3 4py 1.39614 0.07772 0.000 0.000 -0.078
5 4 4pz 1.69962 0.02207 -0.005 -0.000 -0.021
5 5 4px 1.81039 0.02974 0.004 -0.000 0.029
5 6 4py 0.14440 0.00489 -0.000 -0.000 0.005
5 7 4pz 0.01428 0.00778 0.001 0.000 -0.008
5 8 4px -0.00323 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03121 0.07858 -0.001 0.000 -0.079
6 1 4s 1.87172 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04355 0.00500 -0.000 0.000 0.005
6 3 4py 1.70682 0.00477 0.000 0.004 0.003
6 4 4pz 1.69942 0.02188 0.003 -0.004 -0.021
6 5 4px 1.49949 0.05085 -0.002 -0.000 -0.051
6 6 4py 0.03373 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01448 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10784 0.00110 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00265 -0.000 0.000 0.003
6 Total 7.03139 0.07807 0.000 -0.000 -0.078
7 1 4s 1.87172 0.01135 0.000 0.000 -0.011
7 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70668 0.00480 0.000 -0.004 0.003
7 4 4pz 1.69943 0.02193 0.003 0.004 -0.021
7 5 4px 1.49947 0.05097 -0.002 0.000 -0.051
7 6 4py 0.03385 0.00689 0.000 0.001 -0.007
7 7 4pz 0.01447 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10778 0.00112 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
7 Total 7.03130 0.07819 0.000 0.000 -0.078
8 1 4s 1.87174 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00501 0.000 -0.000 0.005
8 3 4py 1.39617 0.07774 0.000 0.000 -0.078
8 4 4pz 1.69991 0.02197 -0.005 0.000 -0.021
8 5 4px 1.81020 0.02972 0.004 -0.000 0.029
8 6 4py 0.14455 0.00492 -0.000 0.000 0.005
8 7 4pz 0.01425 0.00776 0.001 -0.000 -0.008
8 8 4px -0.00320 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
8 Total 7.03148 0.07844 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 184
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453137 0.000000 0.000000
-3.226568 5.588581 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453137 6.453137 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8964
<dSpData1D:S at geom step 184
<sparsity:sparsity for geom step 184
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 185
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 184
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00110 -0.00056 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.836 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202716 -3933.202419 -3933.202419 0.000215 -4.709862 0.003087
spin moment: {S} , |S| = { -0.00110 -0.00056 6.00345 } 6.00345
scf: 2 -3933.202391 -3933.202411 -3933.202411 0.000179 -4.709890 0.009742
spin moment: {S} , |S| = { -0.00109 -0.00056 6.00345 } 6.00345
scf: 3 -3933.202422 -3933.202420 -3933.202420 0.000146 -4.709870 0.000517
spin moment: {S} , |S| = { -0.00109 -0.00056 6.00345 } 6.00345
scf: 4 -3933.202420 -3933.202420 -3933.202420 0.000009 -4.709875 0.000135
spin moment: {S} , |S| = { -0.00109 -0.00056 6.00345 } 6.00345
scf: 5 -3933.202420 -3933.202420 -3933.202420 0.000003 -4.709876 0.000065
spin moment: {S} , |S| = { -0.00109 -0.00056 6.00345 } 6.00345
scf: 6 -3933.202420 -3933.202420 -3933.202420 0.000005 -4.709881 0.000020
spin moment: {S} , |S| = { -0.00109 -0.00056 6.00345 } 6.00345
scf: 7 -3933.202420 -3933.202420 -3933.202420 0.000002 -4.709882 0.000009
spin moment: {S} , |S| = { -0.00109 -0.00055 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000019644
max |H_out - H_in| (eV) : 0.0000093135
SCF cycle converged after 7 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2024
spin moment: {S} , |S| = { -0.00109 -0.00055 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.002403 -0.006026 0.004789
2 -0.003519 0.011363 0.006755
3 -0.000418 -0.004140 0.000995
4 0.011992 0.002657 -0.002595
5 -0.000104 -0.000231 -0.001998
6 -0.000581 -0.002464 -0.000310
7 0.004780 -0.000505 0.001836
8 -0.001399 -0.003570 0.001151
----------------------------------------
Tot 0.008348 -0.002916 0.010623
----------------------------------------
Max 0.011992
Res 0.004477 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.011992 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.06 -0.07 0.01 0.02 0.07
(Free)E + p*V (eV/cell) -3933.1938
Target enthalpy (eV/cell) -3933.2024
siesta: Stress tensor (static) (eV/Ang**3):
-0.000017 0.000044 0.000011
0.000044 0.000039 0.000006
0.000011 0.000006 -0.000046
siesta: Pressure (static): 0.01279460 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000017 0.000044 0.000011
0.000044 0.000039 0.000006
0.000011 0.000006 -0.000046
siesta: Pressure (total): 0.01279460 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26063 0.03209 -0.000 -0.000 0.032
1 2 4s 0.84743 0.04271 -0.000 -0.000 0.043
1 3 4py 0.21178 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21178 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11914 0.68282 0.008 -0.000 0.683
1 7 3dyz 1.01978 0.41002 -0.009 -0.000 0.410
1 8 3dz2 1.19319 0.93750 -0.000 -0.000 0.938
1 9 3dxz 1.01972 0.40934 0.009 -0.000 0.409
1 10 3dx2-y2 1.11920 0.68356 -0.008 -0.000 0.684
1 11 3dxy -0.15809 0.01808 -0.004 0.000 -0.018
1 12 3dyz -0.18195 0.00566 0.004 0.000 0.004
1 13 3dz2 -0.11327 0.02325 0.000 -0.000 -0.023
1 14 3dxz -0.18229 0.00558 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15798 0.01819 0.004 -0.000 -0.018
1 Total 5.90598 3.23703 -0.001 -0.000 3.237
2 1 4s -0.26119 0.03209 -0.000 -0.000 0.032
2 2 4s 0.84821 0.04263 -0.000 -0.000 0.043
2 3 4py 0.21182 0.03216 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21162 0.03210 0.000 -0.000 0.032
2 6 3dxy 1.11934 0.68295 0.008 -0.000 0.683
2 7 3dyz 1.02014 0.40992 -0.009 -0.000 0.410
2 8 3dz2 1.19358 0.93758 -0.000 -0.000 0.938
2 9 3dxz 1.01949 0.40910 0.009 -0.000 0.409
2 10 3dx2-y2 1.11926 0.68341 -0.008 -0.000 0.683
2 11 3dxy -0.15830 0.01824 -0.004 -0.000 -0.018
2 12 3dyz -0.18234 0.00560 0.004 -0.000 0.004
2 13 3dz2 -0.11359 0.02344 -0.000 0.000 -0.023
2 14 3dxz -0.18197 0.00563 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15794 0.01817 0.004 0.000 -0.018
2 Total 5.90629 3.23627 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81227 6.47330 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87169 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04357 0.00499 -0.000 0.000 0.005
3 3 4py 1.70735 0.00492 0.000 0.004 0.003
3 4 4pz 1.69853 0.02228 0.003 -0.004 -0.022
3 5 4px 1.49947 0.05084 -0.002 -0.000 -0.051
3 6 4py 0.03367 0.00691 0.000 -0.001 -0.007
3 7 4pz 0.01470 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10777 0.00106 0.000 -0.000 0.001
3 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00891 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01207 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00265 -0.000 0.000 0.003
3 Total 7.03117 0.07829 0.000 -0.000 -0.078
4 1 4s 1.87162 0.01134 0.000 0.000 -0.011
4 2 4s 0.04359 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70747 0.00493 0.000 -0.004 0.003
4 4 4pz 1.69847 0.02219 0.003 0.004 -0.022
4 5 4px 1.49895 0.05073 -0.002 0.000 -0.051
4 6 4py 0.03361 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01477 0.00780 -0.001 -0.001 -0.008
4 8 4px 0.10809 0.00100 0.000 0.000 0.001
4 9 4Pdxy 0.01235 0.00251 -0.000 -0.000 0.003
4 10 4Pdyz 0.00892 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01208 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
4 Total 7.03101 0.07811 0.000 0.000 -0.078
5 1 4s 1.87166 0.01136 -0.000 0.000 -0.011
5 2 4s 0.04357 0.00500 0.000 -0.000 0.005
5 3 4py 1.39623 0.07777 0.000 0.000 -0.078
5 4 4pz 1.69988 0.02206 -0.005 -0.000 -0.021
5 5 4px 1.81038 0.02965 0.004 -0.000 0.029
5 6 4py 0.14431 0.00491 -0.000 -0.000 0.005
5 7 4pz 0.01416 0.00777 0.001 0.000 -0.008
5 8 4px -0.00328 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00978 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01203 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00242 0.000 -0.000 0.002
5 Total 7.03129 0.07867 -0.001 0.000 -0.079
6 1 4s 1.87175 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04354 0.00500 -0.000 0.000 0.005
6 3 4py 1.70690 0.00476 0.000 0.004 0.003
6 4 4pz 1.69951 0.02186 0.003 -0.004 -0.021
6 5 4px 1.49963 0.05092 -0.002 -0.000 -0.051
6 6 4py 0.03368 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01444 0.00778 -0.001 0.001 -0.008
6 8 4px 0.10774 0.00112 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00945 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00265 -0.000 0.000 0.003
6 Total 7.03148 0.07811 0.000 -0.000 -0.078
7 1 4s 1.87172 0.01135 0.000 0.000 -0.011
7 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70665 0.00482 0.000 -0.004 0.003
7 4 4pz 1.69936 0.02192 0.003 0.004 -0.021
7 5 4px 1.49950 0.05099 -0.002 0.000 -0.051
7 6 4py 0.03388 0.00690 0.000 0.001 -0.007
7 7 4pz 0.01450 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10777 0.00113 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00266 -0.000 -0.000 0.003
7 Total 7.03129 0.07818 0.000 0.000 -0.078
8 1 4s 1.87174 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00501 0.000 -0.000 0.005
8 3 4py 1.39609 0.07777 0.000 -0.000 -0.078
8 4 4pz 1.69994 0.02202 -0.005 0.000 -0.021
8 5 4px 1.81030 0.02973 0.004 -0.000 0.029
8 6 4py 0.14457 0.00492 -0.000 0.000 0.005
8 7 4pz 0.01422 0.00775 0.001 -0.000 -0.008
8 8 4px -0.00324 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00242 0.000 -0.000 0.002
8 Total 7.03149 0.07850 -0.001 0.000 -0.079
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 185
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.453117 0.000000 0.000000
-3.226558 5.588563 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.453117 6.453117 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8896
<dSpData1D:S at geom step 185
<sparsity:sparsity for geom step 185
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 186
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 185
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00109 -0.00055 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.845 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202185 -3933.202423 -3933.202423 0.000172 -4.709534 0.002458
spin moment: {S} , |S| = { -0.00109 -0.00055 6.00345 } 6.00345
scf: 2 -3933.202404 -3933.202418 -3933.202418 0.000141 -4.709520 0.007749
spin moment: {S} , |S| = { -0.00108 -0.00055 6.00345 } 6.00345
scf: 3 -3933.202425 -3933.202423 -3933.202423 0.000115 -4.709528 0.000413
spin moment: {S} , |S| = { -0.00108 -0.00055 6.00345 } 6.00345
scf: 4 -3933.202423 -3933.202423 -3933.202423 0.000007 -4.709525 0.000114
spin moment: {S} , |S| = { -0.00108 -0.00055 6.00345 } 6.00345
scf: 5 -3933.202423 -3933.202423 -3933.202423 0.000003 -4.709524 0.000051
spin moment: {S} , |S| = { -0.00108 -0.00055 6.00345 } 6.00345
scf: 6 -3933.202423 -3933.202423 -3933.202423 0.000004 -4.709520 0.000015
spin moment: {S} , |S| = { -0.00108 -0.00055 6.00345 } 6.00345
scf: 7 -3933.202423 -3933.202423 -3933.202423 0.000001 -4.709519 0.000008
spin moment: {S} , |S| = { -0.00108 -0.00055 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000011173
max |H_out - H_in| (eV) : 0.0000078797
SCF cycle converged after 7 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2024
spin moment: {S} , |S| = { -0.00108 -0.00055 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.000428 -0.005368 0.001985
2 -0.000414 0.007621 0.004446
3 -0.000851 -0.004036 0.001309
4 0.010927 0.002637 -0.002146
5 -0.000570 0.000126 -0.001766
6 -0.001640 -0.001428 0.000970
7 0.003438 -0.000166 0.002161
8 -0.001770 -0.003439 0.000878
----------------------------------------
Tot 0.009548 -0.004052 0.007838
----------------------------------------
Max 0.010927
Res 0.003547 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.010927 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.06 -0.08 0.01 0.02 0.07
(Free)E + p*V (eV/cell) -3933.1907
Target enthalpy (eV/cell) -3933.2024
siesta: Stress tensor (static) (eV/Ang**3):
-0.000021 0.000044 0.000012
0.000044 0.000035 0.000005
0.000012 0.000005 -0.000047
siesta: Pressure (static): 0.01738803 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000021 0.000044 0.000012
0.000044 0.000035 0.000005
0.000012 0.000005 -0.000047
siesta: Pressure (total): 0.01738803 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26065 0.03209 -0.000 -0.000 0.032
1 2 4s 0.84746 0.04271 -0.000 -0.000 0.043
1 3 4py 0.21176 0.03214 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21179 0.03215 0.000 -0.000 0.032
1 6 3dxy 1.11913 0.68283 0.008 -0.000 0.683
1 7 3dyz 1.01977 0.41001 -0.009 -0.000 0.410
1 8 3dz2 1.19322 0.93751 -0.000 -0.000 0.938
1 9 3dxz 1.01974 0.40933 0.009 -0.000 0.409
1 10 3dx2-y2 1.11923 0.68356 -0.008 -0.000 0.684
1 11 3dxy -0.15809 0.01808 -0.004 0.000 -0.018
1 12 3dyz -0.18196 0.00565 0.004 0.000 0.004
1 13 3dz2 -0.11330 0.02327 0.000 -0.000 -0.023
1 14 3dxz -0.18229 0.00558 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15799 0.01820 0.004 -0.000 -0.018
1 Total 5.90601 3.23698 -0.001 -0.000 3.237
2 1 4s -0.26117 0.03209 -0.000 -0.000 0.032
2 2 4s 0.84819 0.04263 -0.000 -0.000 0.043
2 3 4py 0.21181 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21816 0.02611 -0.000 -0.000 0.026
2 5 4px 0.21163 0.03211 0.000 -0.000 0.032
2 6 3dxy 1.11934 0.68297 0.008 -0.000 0.683
2 7 3dyz 1.02012 0.40990 -0.009 -0.000 0.410
2 8 3dz2 1.19358 0.93759 -0.000 -0.000 0.938
2 9 3dxz 1.01951 0.40912 0.009 -0.000 0.409
2 10 3dx2-y2 1.11926 0.68341 -0.008 -0.000 0.683
2 11 3dxy -0.15829 0.01823 -0.004 -0.000 -0.018
2 12 3dyz -0.18233 0.00559 0.004 -0.000 0.004
2 13 3dz2 -0.11359 0.02344 -0.000 0.000 -0.023
2 14 3dxz -0.18198 0.00563 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15795 0.01818 0.004 0.000 -0.018
2 Total 5.90629 3.23628 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81230 6.47326 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87170 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00499 -0.000 0.000 0.005
3 3 4py 1.70730 0.00488 0.000 0.004 0.003
3 4 4pz 1.69862 0.02228 0.003 -0.004 -0.022
3 5 4px 1.49966 0.05084 -0.002 -0.000 -0.051
3 6 4py 0.03366 0.00690 0.000 -0.001 -0.007
3 7 4pz 0.01464 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10767 0.00107 0.000 -0.000 0.001
3 9 4Pdxy 0.01232 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01207 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03122 0.07834 0.000 -0.000 -0.078
4 1 4s 1.87162 0.01134 0.000 0.000 -0.011
4 2 4s 0.04358 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70742 0.00489 0.000 -0.004 0.003
4 4 4pz 1.69857 0.02220 0.003 0.004 -0.022
4 5 4px 1.49912 0.05073 -0.002 0.000 -0.051
4 6 4py 0.03361 0.00689 0.000 0.001 -0.007
4 7 4pz 0.01471 0.00780 -0.001 -0.001 -0.008
4 8 4px 0.10799 0.00102 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00251 -0.000 -0.000 0.003
4 10 4Pdyz 0.00891 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01208 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
4 Total 7.03106 0.07816 0.000 0.000 -0.078
5 1 4s 1.87165 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00500 0.000 -0.000 0.005
5 3 4py 1.39616 0.07773 0.000 0.000 -0.078
5 4 4pz 1.69967 0.02207 -0.005 -0.000 -0.021
5 5 4px 1.81039 0.02972 0.004 -0.000 0.029
5 6 4py 0.14438 0.00490 -0.000 -0.000 0.005
5 7 4pz 0.01426 0.00778 0.001 0.000 -0.008
5 8 4px -0.00324 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00242 0.000 -0.000 0.002
5 Total 7.03123 0.07860 -0.001 0.000 -0.079
6 1 4s 1.87172 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04355 0.00500 -0.000 0.000 0.005
6 3 4py 1.70684 0.00477 0.000 0.004 0.003
6 4 4pz 1.69944 0.02187 0.003 -0.004 -0.021
6 5 4px 1.49952 0.05087 -0.002 -0.000 -0.051
6 6 4py 0.03372 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01447 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10782 0.00110 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00265 -0.000 0.000 0.003
6 Total 7.03141 0.07808 0.000 -0.000 -0.078
7 1 4s 1.87172 0.01135 0.000 0.000 -0.011
7 2 4s 0.04356 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70667 0.00480 0.000 -0.004 0.003
7 4 4pz 1.69941 0.02192 0.003 0.004 -0.021
7 5 4px 1.49947 0.05097 -0.002 0.000 -0.051
7 6 4py 0.03386 0.00689 0.000 0.001 -0.007
7 7 4pz 0.01448 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10778 0.00112 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
7 Total 7.03129 0.07819 0.000 0.000 -0.078
8 1 4s 1.87174 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00501 0.000 -0.000 0.005
8 3 4py 1.39616 0.07775 0.000 -0.000 -0.078
8 4 4pz 1.69991 0.02198 -0.005 0.000 -0.021
8 5 4px 1.81022 0.02972 0.004 -0.000 0.029
8 6 4py 0.14455 0.00492 -0.000 0.000 0.005
8 7 4pz 0.01424 0.00775 0.001 -0.000 -0.008
8 8 4px -0.00321 0.01073 -0.001 0.000 -0.011
8 9 4Pdxy 0.01126 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01202 0.00247 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01266 0.00243 0.000 -0.000 0.002
8 Total 7.03148 0.07846 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 30. Mean atomic displacement = 0.0013
====================================
Begin CG opt. move = 186
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452976 0.000000 0.000000
-3.226488 5.588441 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452976 6.452976 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.8425
<dSpData1D:S at geom step 186
<sparsity:sparsity for geom step 186
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 187
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 186
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00108 -0.00055 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.908 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202962 -3933.202436 -3933.202436 0.001084 -4.709835 0.005285
spin moment: {S} , |S| = { -0.00108 -0.00055 6.00345 } 6.00345
scf: 2 -3933.202292 -3933.202387 -3933.202387 0.000556 -4.709696 0.024113
spin moment: {S} , |S| = { -0.00107 -0.00055 6.00345 } 6.00345
scf: 3 -3933.202430 -3933.202439 -3933.202439 0.000516 -4.709802 0.000631
spin moment: {S} , |S| = { -0.00107 -0.00055 6.00345 } 6.00345
scf: 4 -3933.202439 -3933.202439 -3933.202439 0.000013 -4.709797 0.000274
spin moment: {S} , |S| = { -0.00107 -0.00055 6.00345 } 6.00345
scf: 5 -3933.202439 -3933.202439 -3933.202439 0.000012 -4.709794 0.000099
spin moment: {S} , |S| = { -0.00107 -0.00055 6.00345 } 6.00345
scf: 6 -3933.202438 -3933.202439 -3933.202439 0.000005 -4.709797 0.000065
spin moment: {S} , |S| = { -0.00107 -0.00054 6.00345 } 6.00345
scf: 7 -3933.202439 -3933.202439 -3933.202439 0.000002 -4.709797 0.000042
spin moment: {S} , |S| = { -0.00107 -0.00054 6.00345 } 6.00345
scf: 8 -3933.202439 -3933.202439 -3933.202439 0.000002 -4.709798 0.000016
spin moment: {S} , |S| = { -0.00107 -0.00054 6.00345 } 6.00345
scf: 9 -3933.202439 -3933.202439 -3933.202439 0.000001 -4.709798 0.000006
spin moment: {S} , |S| = { -0.00107 -0.00054 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007165
max |H_out - H_in| (eV) : 0.0000055709
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2024
spin moment: {S} , |S| = { -0.00107 -0.00054 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.003520 -0.003550 0.000814
2 0.002687 0.004227 -0.002380
3 0.001315 -0.002897 0.002055
4 0.005802 0.003371 0.000852
5 0.000312 -0.000786 -0.001156
6 -0.000532 -0.002021 0.000778
7 0.002688 0.001095 0.001157
8 -0.000103 -0.003408 0.002853
----------------------------------------
Tot 0.008650 -0.003969 0.004973
----------------------------------------
Max 0.005802
Res 0.002525 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.005802 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.02 0.06 -0.07 0.01 0.01 0.07
(Free)E + p*V (eV/cell) -3933.1952
Target enthalpy (eV/cell) -3933.2024
siesta: Stress tensor (static) (eV/Ang**3):
-0.000014 0.000043 0.000007
0.000043 0.000036 0.000005
0.000007 0.000005 -0.000042
siesta: Pressure (static): 0.01075474 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000014 0.000043 0.000007
0.000043 0.000036 0.000005
0.000007 0.000005 -0.000042
siesta: Pressure (total): 0.01075474 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26095 0.03211 -0.000 -0.000 0.032
1 2 4s 0.84780 0.04267 -0.000 -0.000 0.043
1 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21818 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21178 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.11916 0.68289 0.008 -0.000 0.683
1 7 3dyz 1.01978 0.40989 -0.009 -0.000 0.410
1 8 3dz2 1.19334 0.93753 -0.000 -0.000 0.938
1 9 3dxz 1.01976 0.40932 0.009 -0.000 0.409
1 10 3dx2-y2 1.11926 0.68353 -0.008 -0.000 0.683
1 11 3dxy -0.15809 0.01810 -0.004 0.000 -0.018
1 12 3dyz -0.18200 0.00565 0.004 0.000 0.004
1 13 3dz2 -0.11339 0.02332 0.000 -0.000 -0.023
1 14 3dxz -0.18229 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15802 0.01821 0.004 -0.000 -0.018
1 Total 5.90606 3.23677 -0.001 -0.000 3.237
2 1 4s -0.26106 0.03211 -0.000 -0.000 0.032
2 2 4s 0.84796 0.04265 -0.000 -0.000 0.043
2 3 4py 0.21178 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21818 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21171 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11923 0.68296 0.008 -0.000 0.683
2 7 3dyz 1.01998 0.40990 -0.009 -0.000 0.410
2 8 3dz2 1.19342 0.93755 -0.000 -0.000 0.938
2 9 3dxz 1.01959 0.40924 0.009 -0.000 0.409
2 10 3dx2-y2 1.11924 0.68344 -0.008 -0.000 0.683
2 11 3dxy -0.15818 0.01817 -0.004 -0.000 -0.018
2 12 3dyz -0.18222 0.00561 0.004 -0.000 0.004
2 13 3dz2 -0.11345 0.02335 -0.000 0.000 -0.023
2 14 3dxz -0.18208 0.00562 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15796 0.01817 0.004 0.000 -0.018
2 Total 5.90612 3.23661 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81217 6.47338 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87171 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04356 0.00499 -0.000 0.000 0.005
3 3 4py 1.70730 0.00486 0.000 0.004 0.003
3 4 4pz 1.69854 0.02228 0.003 -0.004 -0.022
3 5 4px 1.49970 0.05081 -0.002 -0.000 -0.051
3 6 4py 0.03366 0.00689 0.000 -0.001 -0.007
3 7 4pz 0.01468 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10766 0.00106 0.000 -0.000 0.001
3 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01207 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03121 0.07834 0.000 -0.000 -0.078
4 1 4s 1.87168 0.01134 0.000 0.000 -0.011
4 2 4s 0.04356 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70753 0.00487 0.000 -0.004 0.003
4 4 4pz 1.69871 0.02228 0.003 0.004 -0.022
4 5 4px 1.49959 0.05082 -0.002 0.000 -0.051
4 6 4py 0.03353 0.00689 0.000 0.001 -0.007
4 7 4pz 0.01459 0.00777 -0.001 -0.001 -0.008
4 8 4px 0.10770 0.00106 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00264 -0.000 -0.000 0.003
4 Total 7.03128 0.07833 0.000 0.000 -0.078
5 1 4s 1.87167 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00499 0.000 -0.000 0.005
5 3 4py 1.39622 0.07774 0.000 0.000 -0.078
5 4 4pz 1.69959 0.02207 -0.005 0.000 -0.021
5 5 4px 1.81031 0.02971 0.004 -0.000 0.029
5 6 4py 0.14436 0.00490 -0.000 -0.000 0.005
5 7 4pz 0.01429 0.00778 0.001 0.000 -0.008
5 8 4px -0.00320 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00242 0.000 -0.000 0.002
5 Total 7.03119 0.07862 -0.001 0.000 -0.079
6 1 4s 1.87174 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04354 0.00500 -0.000 0.000 0.005
6 3 4py 1.70673 0.00475 0.000 0.004 0.003
6 4 4pz 1.69946 0.02186 0.003 -0.004 -0.021
6 5 4px 1.49953 0.05088 -0.002 -0.000 -0.051
6 6 4py 0.03377 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01449 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10781 0.00110 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01161 0.00265 -0.000 0.000 0.003
6 Total 7.03139 0.07810 0.000 -0.000 -0.078
7 1 4s 1.87174 0.01135 0.000 0.000 -0.011
7 2 4s 0.04354 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70675 0.00476 0.000 -0.004 0.003
7 4 4pz 1.69960 0.02193 0.003 0.004 -0.021
7 5 4px 1.49963 0.05099 -0.002 0.000 -0.051
7 6 4py 0.03378 0.00688 0.000 0.001 -0.007
7 7 4pz 0.01438 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10768 0.00113 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00265 -0.000 -0.000 0.003
7 Total 7.03144 0.07825 0.000 0.000 -0.078
8 1 4s 1.87171 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00501 0.000 -0.000 0.005
8 3 4py 1.39584 0.07768 0.000 0.000 -0.078
8 4 4pz 1.69978 0.02192 -0.005 0.000 -0.021
8 5 4px 1.81008 0.02977 0.004 -0.000 0.029
8 6 4py 0.14477 0.00488 -0.000 0.000 0.005
8 7 4pz 0.01436 0.00777 0.001 -0.000 -0.008
8 8 4px -0.00312 0.01074 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01203 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01267 0.00243 0.000 -0.000 0.002
8 Total 7.03132 0.07832 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 187
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452836 0.000000 0.000000
-3.226418 5.588320 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452836 6.452836 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.7953
<dSpData1D:S at geom step 187
<sparsity:sparsity for geom step 187
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 188
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 187
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00106 -0.00054 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.972 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202960 -3933.202440 -3933.202440 0.000347 -4.710122 0.005291
spin moment: {S} , |S| = { -0.00106 -0.00054 6.00345 } 6.00345
scf: 2 -3933.202297 -3933.202390 -3933.202390 0.000564 -4.709477 0.024400
spin moment: {S} , |S| = { -0.00106 -0.00054 6.00345 } 6.00345
scf: 3 -3933.202433 -3933.202443 -3933.202443 0.000524 -4.709582 0.000635
spin moment: {S} , |S| = { -0.00106 -0.00054 6.00345 } 6.00345
scf: 4 -3933.202443 -3933.202443 -3933.202443 0.000012 -4.709577 0.000274
spin moment: {S} , |S| = { -0.00106 -0.00054 6.00345 } 6.00345
scf: 5 -3933.202443 -3933.202443 -3933.202443 0.000012 -4.709575 0.000099
spin moment: {S} , |S| = { -0.00106 -0.00054 6.00345 } 6.00345
scf: 6 -3933.202442 -3933.202443 -3933.202443 0.000005 -4.710084 0.000066
spin moment: {S} , |S| = { -0.00106 -0.00054 6.00345 } 6.00345
scf: 7 -3933.202443 -3933.202443 -3933.202443 0.000002 -4.710085 0.000042
spin moment: {S} , |S| = { -0.00106 -0.00054 6.00345 } 6.00345
scf: 8 -3933.202443 -3933.202443 -3933.202443 0.000002 -4.710086 0.000016
spin moment: {S} , |S| = { -0.00106 -0.00054 6.00345 } 6.00345
scf: 9 -3933.202443 -3933.202443 -3933.202443 0.000001 -4.710085 0.000006
spin moment: {S} , |S| = { -0.00105 -0.00054 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007205
max |H_out - H_in| (eV) : 0.0000055447
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2024
spin moment: {S} , |S| = { -0.00105 -0.00054 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.006071 -0.002164 -0.000454
2 0.005418 0.001054 -0.009319
3 0.003478 -0.001757 0.002803
4 0.000696 0.004101 0.003834
5 0.001193 -0.001693 -0.000546
6 0.000572 -0.002606 0.000589
7 0.001935 0.002354 0.000154
8 0.001574 -0.003378 0.004836
----------------------------------------
Tot 0.008796 -0.004089 0.001897
----------------------------------------
Max 0.009319
Res 0.003371 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.009319 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.01 0.06 -0.06 0.01 0.00 0.07
(Free)E + p*V (eV/cell) -3933.1995
Target enthalpy (eV/cell) -3933.2024
siesta: Stress tensor (static) (eV/Ang**3):
-0.000007 0.000042 0.000001
0.000042 0.000036 0.000005
0.000001 0.000005 -0.000037
siesta: Pressure (static): 0.00429824 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000007 0.000042 0.000001
0.000042 0.000036 0.000005
0.000001 0.000005 -0.000037
siesta: Pressure (total): 0.00429824 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26126 0.03212 -0.000 -0.000 0.032
1 2 4s 0.84814 0.04263 -0.000 -0.000 0.043
1 3 4py 0.21169 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21818 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21178 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.11919 0.68294 0.008 -0.000 0.683
1 7 3dyz 1.01979 0.40977 -0.009 -0.000 0.410
1 8 3dz2 1.19346 0.93755 -0.000 -0.000 0.938
1 9 3dxz 1.01979 0.40932 0.009 -0.000 0.409
1 10 3dx2-y2 1.11928 0.68349 -0.008 -0.000 0.683
1 11 3dxy -0.15809 0.01812 -0.004 0.000 -0.018
1 12 3dyz -0.18204 0.00564 0.004 0.000 0.004
1 13 3dz2 -0.11349 0.02337 0.000 -0.000 -0.023
1 14 3dxz -0.18229 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15804 0.01822 0.004 -0.000 -0.018
1 Total 5.90610 3.23655 -0.001 -0.000 3.237
2 1 4s -0.26096 0.03212 -0.000 -0.000 0.032
2 2 4s 0.84773 0.04267 -0.000 -0.000 0.043
2 3 4py 0.21175 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21819 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21179 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11911 0.68296 0.008 -0.000 0.683
2 7 3dyz 1.01985 0.40990 -0.009 -0.000 0.410
2 8 3dz2 1.19325 0.93751 -0.000 -0.000 0.938
2 9 3dxz 1.01967 0.40937 0.009 -0.000 0.409
2 10 3dx2-y2 1.11921 0.68348 -0.008 -0.000 0.683
2 11 3dxy -0.15807 0.01811 -0.004 -0.000 -0.018
2 12 3dyz -0.18211 0.00562 0.004 -0.000 0.004
2 13 3dz2 -0.11332 0.02327 -0.000 0.000 -0.023
2 14 3dxz -0.18218 0.00561 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15797 0.01816 0.004 0.000 -0.018
2 Total 5.90594 3.23695 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81205 6.47350 -0.001 -0.001 6.474
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87173 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00499 -0.000 0.000 0.005
3 3 4py 1.70729 0.00485 0.000 0.004 0.003
3 4 4pz 1.69846 0.02228 0.003 -0.004 -0.022
3 5 4px 1.49973 0.05078 -0.002 -0.000 -0.051
3 6 4py 0.03366 0.00688 0.000 -0.001 -0.007
3 7 4pz 0.01471 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10766 0.00105 0.000 -0.000 0.001
3 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01207 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00264 -0.000 0.000 0.003
3 Total 7.03119 0.07833 0.000 -0.000 -0.078
4 1 4s 1.87174 0.01134 0.000 0.000 -0.011
4 2 4s 0.04354 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70764 0.00484 0.000 -0.004 0.003
4 4 4pz 1.69884 0.02236 0.003 0.004 -0.022
4 5 4px 1.50006 0.05091 -0.002 0.000 -0.051
4 6 4py 0.03346 0.00688 0.000 0.001 -0.007
4 7 4pz 0.01447 0.00775 -0.001 -0.001 -0.008
4 8 4px 0.10740 0.00111 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00264 -0.000 -0.000 0.003
4 Total 7.03149 0.07849 0.000 0.000 -0.078
5 1 4s 1.87168 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00499 0.000 -0.000 0.005
5 3 4py 1.39628 0.07775 0.000 0.000 -0.078
5 4 4pz 1.69950 0.02208 -0.005 0.000 -0.021
5 5 4px 1.81024 0.02970 0.004 -0.000 0.029
5 6 4py 0.14433 0.00490 -0.000 -0.000 0.005
5 7 4pz 0.01432 0.00778 0.001 0.000 -0.008
5 8 4px -0.00317 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00242 0.000 -0.000 0.002
5 Total 7.03114 0.07865 -0.001 0.000 -0.079
6 1 4s 1.87176 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70662 0.00473 0.000 0.004 0.003
6 4 4pz 1.69947 0.02184 0.003 -0.004 -0.021
6 5 4px 1.49953 0.05089 -0.002 -0.000 -0.051
6 6 4py 0.03382 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01450 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10781 0.00110 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
6 Total 7.03138 0.07812 0.000 -0.000 -0.078
7 1 4s 1.87177 0.01136 0.000 0.000 -0.011
7 2 4s 0.04353 0.00501 -0.000 -0.000 0.005
7 3 4py 1.70683 0.00473 0.000 -0.004 0.003
7 4 4pz 1.69978 0.02194 0.003 0.004 -0.021
7 5 4px 1.49979 0.05100 -0.002 0.000 -0.051
7 6 4py 0.03371 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01429 0.00777 -0.001 -0.001 -0.008
7 8 4px 0.10758 0.00115 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00946 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00265 -0.000 -0.000 0.003
7 Total 7.03159 0.07830 0.000 0.000 -0.078
8 1 4s 1.87167 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04358 0.00500 0.000 -0.000 0.005
8 3 4py 1.39552 0.07761 0.000 0.000 -0.078
8 4 4pz 1.69964 0.02185 -0.005 0.000 -0.021
8 5 4px 1.80994 0.02982 0.004 -0.000 0.029
8 6 4py 0.14498 0.00484 -0.000 0.000 0.005
8 7 4pz 0.01447 0.00779 0.001 -0.000 -0.008
8 8 4px -0.00303 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00977 0.00231 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01268 0.00244 0.000 -0.000 0.002
8 Total 7.03116 0.07818 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 188
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452841 0.000000 0.000000
-3.226420 5.588324 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452841 6.452841 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.7970
<dSpData1D:S at geom step 188
<sparsity:sparsity for geom step 188
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 189
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 188
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00105 -0.00054 6.00345 } 6.00345
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1449.969 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202424 -3933.202443 -3933.202443 0.000013 -4.709585 0.000189
spin moment: {S} , |S| = { -0.00105 -0.00054 6.00345 } 6.00345
scf: 2 -3933.202443 -3933.202443 -3933.202443 0.000020 -4.709588 0.000782
spin moment: {S} , |S| = { -0.00105 -0.00054 6.00345 } 6.00345
scf: 3 -3933.202443 -3933.202443 -3933.202443 0.000018 -4.709586 0.000022
spin moment: {S} , |S| = { -0.00105 -0.00054 6.00345 } 6.00345
scf: 4 -3933.202443 -3933.202443 -3933.202443 0.000000 -4.709586 0.000010
spin moment: {S} , |S| = { -0.00105 -0.00054 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000004655
max |H_out - H_in| (eV) : 0.0000097034
SCF cycle converged after 4 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2024
spin moment: {S} , |S| = { -0.00105 -0.00054 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.005978 -0.002215 -0.000410
2 0.005332 0.001162 -0.009068
3 0.003401 -0.001799 0.002776
4 0.000880 0.004075 0.003728
5 0.001161 -0.001660 -0.000568
6 0.000531 -0.002585 0.000597
7 0.001964 0.002310 0.000190
8 0.001514 -0.003378 0.004767
----------------------------------------
Tot 0.008805 -0.004089 0.002012
----------------------------------------
Max 0.009068
Res 0.003317 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.009068 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.01 0.06 -0.06 0.01 0.00 0.07
(Free)E + p*V (eV/cell) -3933.1994
Target enthalpy (eV/cell) -3933.2024
siesta: Stress tensor (static) (eV/Ang**3):
-0.000008 0.000042 0.000002
0.000042 0.000036 0.000005
0.000002 0.000005 -0.000037
siesta: Pressure (static): 0.00452888 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000008 0.000042 0.000002
0.000042 0.000036 0.000005
0.000002 0.000005 -0.000037
siesta: Pressure (total): 0.00452888 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26125 0.03212 -0.000 -0.000 0.032
1 2 4s 0.84813 0.04263 -0.000 -0.000 0.043
1 3 4py 0.21169 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21818 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21178 0.03214 0.000 -0.000 0.032
1 6 3dxy 1.11919 0.68294 0.008 -0.000 0.683
1 7 3dyz 1.01979 0.40977 -0.009 -0.000 0.410
1 8 3dz2 1.19346 0.93755 -0.000 -0.000 0.938
1 9 3dxz 1.01979 0.40932 0.009 -0.000 0.409
1 10 3dx2-y2 1.11928 0.68349 -0.008 -0.000 0.683
1 11 3dxy -0.15809 0.01812 -0.004 0.000 -0.018
1 12 3dyz -0.18204 0.00564 0.004 0.000 0.004
1 13 3dz2 -0.11348 0.02337 0.000 -0.000 -0.023
1 14 3dxz -0.18229 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15804 0.01822 0.004 -0.000 -0.018
1 Total 5.90610 3.23656 -0.001 -0.000 3.237
2 1 4s -0.26097 0.03212 -0.000 -0.000 0.032
2 2 4s 0.84774 0.04267 -0.000 -0.000 0.043
2 3 4py 0.21175 0.03215 -0.000 -0.000 0.032
2 4 4pz 0.21819 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21178 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11912 0.68296 0.008 -0.000 0.683
2 7 3dyz 1.01985 0.40990 -0.009 -0.000 0.410
2 8 3dz2 1.19326 0.93751 -0.000 -0.000 0.938
2 9 3dxz 1.01966 0.40936 0.009 -0.000 0.409
2 10 3dx2-y2 1.11921 0.68348 -0.008 -0.000 0.683
2 11 3dxy -0.15807 0.01811 -0.004 -0.000 -0.018
2 12 3dyz -0.18211 0.00562 0.004 -0.000 0.004
2 13 3dz2 -0.11332 0.02327 -0.000 0.000 -0.023
2 14 3dxz -0.18217 0.00561 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15797 0.01816 0.004 0.000 -0.018
2 Total 5.90595 3.23694 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81205 6.47350 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87173 0.01133 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00499 -0.000 0.000 0.005
3 3 4py 1.70729 0.00485 0.000 0.004 0.003
3 4 4pz 1.69846 0.02228 0.003 -0.004 -0.022
3 5 4px 1.49973 0.05079 -0.002 -0.000 -0.051
3 6 4py 0.03366 0.00688 0.000 -0.001 -0.007
3 7 4pz 0.01471 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10766 0.00105 0.000 -0.000 0.001
3 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01207 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00264 -0.000 0.000 0.003
3 Total 7.03119 0.07833 0.000 -0.000 -0.078
4 1 4s 1.87174 0.01134 0.000 0.000 -0.011
4 2 4s 0.04354 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70763 0.00484 0.000 -0.004 0.003
4 4 4pz 1.69884 0.02236 0.003 0.004 -0.022
4 5 4px 1.50004 0.05091 -0.002 0.000 -0.051
4 6 4py 0.03346 0.00688 0.000 0.001 -0.007
4 7 4pz 0.01447 0.00775 -0.001 -0.001 -0.008
4 8 4px 0.10741 0.00111 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00249 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00264 -0.000 -0.000 0.003
4 Total 7.03148 0.07848 0.000 0.000 -0.078
5 1 4s 1.87168 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04358 0.00499 0.000 -0.000 0.005
5 3 4py 1.39627 0.07775 0.000 0.000 -0.078
5 4 4pz 1.69950 0.02208 -0.005 0.000 -0.021
5 5 4px 1.81025 0.02970 0.004 -0.000 0.029
5 6 4py 0.14433 0.00490 -0.000 -0.000 0.005
5 7 4pz 0.01432 0.00778 0.001 0.000 -0.008
5 8 4px -0.00317 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00242 0.000 -0.000 0.002
5 Total 7.03115 0.07865 -0.001 0.000 -0.079
6 1 4s 1.87176 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04354 0.00500 -0.000 0.000 0.005
6 3 4py 1.70662 0.00474 0.000 0.004 0.003
6 4 4pz 1.69947 0.02184 0.003 -0.004 -0.021
6 5 4px 1.49953 0.05089 -0.002 -0.000 -0.051
6 6 4py 0.03382 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01450 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10781 0.00110 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
6 Total 7.03138 0.07812 0.000 -0.000 -0.078
7 1 4s 1.87177 0.01136 0.000 0.000 -0.011
7 2 4s 0.04353 0.00501 -0.000 -0.000 0.005
7 3 4py 1.70683 0.00473 0.000 -0.004 0.003
7 4 4pz 1.69978 0.02194 0.003 0.004 -0.021
7 5 4px 1.49979 0.05100 -0.002 0.000 -0.051
7 6 4py 0.03371 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01429 0.00777 -0.001 -0.001 -0.008
7 8 4px 0.10758 0.00114 0.000 0.000 0.001
7 9 4Pdxy 0.01231 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00946 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00265 -0.000 -0.000 0.003
7 Total 7.03158 0.07830 0.000 0.000 -0.078
8 1 4s 1.87167 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00501 0.000 -0.000 0.005
8 3 4py 1.39553 0.07761 0.000 0.000 -0.078
8 4 4pz 1.69964 0.02186 -0.005 0.000 -0.021
8 5 4px 1.80995 0.02981 0.004 -0.000 0.029
8 6 4py 0.14498 0.00484 -0.000 0.000 0.005
8 7 4pz 0.01447 0.00779 0.001 -0.000 -0.008
8 8 4px -0.00303 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00977 0.00231 -0.000 -0.000 0.002
8 11 4Pdz2 0.01204 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01268 0.00244 0.000 -0.000 0.002
8 Total 7.03116 0.07818 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 31. Mean atomic displacement = 0.0014
====================================
Begin CG opt. move = 189
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452452 0.000000 0.000000
-3.226226 5.587987 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452452 6.452452 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.6667
<dSpData1D:S at geom step 189
<sparsity:sparsity for geom step 189
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 190
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 189
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00105 -0.00054 6.00342 } 6.00342
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.144 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201552 -3933.202455 -3933.202455 0.000912 -4.709410 0.004327
spin moment: {S} , |S| = { -0.00105 -0.00054 6.00345 } 6.00345
scf: 2 -3933.202374 -3933.202422 -3933.202422 0.000378 -4.709286 0.016574
spin moment: {S} , |S| = { -0.00104 -0.00054 6.00345 } 6.00345
scf: 3 -3933.202437 -3933.202457 -3933.202457 0.000309 -4.709381 0.000423
spin moment: {S} , |S| = { -0.00104 -0.00054 6.00345 } 6.00345
scf: 4 -3933.202457 -3933.202457 -3933.202457 0.000009 -4.709374 0.000195
spin moment: {S} , |S| = { -0.00104 -0.00054 6.00345 } 6.00345
scf: 5 -3933.202457 -3933.202457 -3933.202457 0.000011 -4.709368 0.000076
spin moment: {S} , |S| = { -0.00104 -0.00054 6.00345 } 6.00345
scf: 6 -3933.202457 -3933.202457 -3933.202457 0.000004 -4.709366 0.000039
spin moment: {S} , |S| = { -0.00104 -0.00054 6.00345 } 6.00345
scf: 7 -3933.202457 -3933.202457 -3933.202457 0.000002 -4.709364 0.000030
spin moment: {S} , |S| = { -0.00104 -0.00054 6.00345 } 6.00345
scf: 8 -3933.202457 -3933.202457 -3933.202457 0.000002 -4.709363 0.000008
spin moment: {S} , |S| = { -0.00104 -0.00054 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000018727
max |H_out - H_in| (eV) : 0.0000082428
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00104 -0.00054 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.002552 -0.002863 0.001341
2 0.003001 -0.000538 -0.001609
3 0.003364 -0.001565 0.002306
4 -0.001220 0.005156 0.003045
5 0.001006 -0.001822 -0.001378
6 0.002496 -0.003088 -0.001186
7 0.000354 0.002904 -0.000525
8 0.001166 -0.002179 0.003699
----------------------------------------
Tot 0.007615 -0.003994 0.005694
----------------------------------------
Max 0.005156
Res 0.002388 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.005156 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.01 0.05 -0.06 0.01 -0.00 0.07
(Free)E + p*V (eV/cell) -3933.1992
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000007 0.000041 -0.000002
0.000041 0.000033 0.000005
-0.000001 0.000005 -0.000035
siesta: Pressure (static): 0.00481376 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000007 0.000041 -0.000002
0.000041 0.000033 0.000005
-0.000001 0.000005 -0.000035
siesta: Pressure (total): 0.00481376 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26148 0.03214 -0.000 -0.000 0.032
1 2 4s 0.84839 0.04260 -0.000 -0.000 0.043
1 3 4py 0.21168 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21818 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21176 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11923 0.68302 0.008 -0.000 0.683
1 7 3dyz 1.01982 0.40968 -0.009 -0.000 0.410
1 8 3dz2 1.19357 0.93758 -0.000 -0.000 0.938
1 9 3dxz 1.01979 0.40931 0.009 -0.000 0.409
1 10 3dx2-y2 1.11931 0.68347 -0.008 -0.000 0.683
1 11 3dxy -0.15811 0.01816 -0.004 0.000 -0.018
1 12 3dyz -0.18210 0.00563 0.004 0.000 0.004
1 13 3dz2 -0.11357 0.02342 0.000 -0.000 -0.023
1 14 3dxz -0.18227 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15806 0.01824 0.004 -0.000 -0.018
1 Total 5.90615 3.23641 -0.001 -0.000 3.236
2 1 4s -0.26102 0.03214 -0.000 -0.000 0.032
2 2 4s 0.84774 0.04266 -0.000 -0.000 0.043
2 3 4py 0.21173 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21820 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21181 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11908 0.68299 0.008 -0.000 0.683
2 7 3dyz 1.01977 0.40985 -0.009 -0.000 0.410
2 8 3dz2 1.19324 0.93751 -0.000 -0.000 0.938
2 9 3dxz 1.01973 0.40943 0.009 -0.000 0.409
2 10 3dx2-y2 1.11924 0.68351 -0.008 -0.000 0.683
2 11 3dxy -0.15802 0.01809 -0.004 -0.000 -0.018
2 12 3dyz -0.18205 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11330 0.02326 -0.000 0.000 -0.023
2 14 3dxz -0.18225 0.00559 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15801 0.01818 0.004 0.000 -0.018
2 Total 5.90589 3.23703 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81204 6.47345 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87173 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04355 0.00499 -0.000 0.000 0.005
3 3 4py 1.70719 0.00482 0.000 0.004 0.003
3 4 4pz 1.69865 0.02222 0.003 -0.004 -0.022
3 5 4px 1.49977 0.05079 -0.002 -0.000 -0.051
3 6 4py 0.03368 0.00688 0.000 -0.001 -0.007
3 7 4pz 0.01465 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10762 0.00106 0.000 -0.000 0.001
3 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00264 -0.000 0.000 0.003
3 Total 7.03123 0.07831 0.000 -0.000 -0.078
4 1 4s 1.87175 0.01134 0.000 0.000 -0.011
4 2 4s 0.04353 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70746 0.00485 0.000 -0.004 0.003
4 4 4pz 1.69881 0.02232 0.003 0.004 -0.022
4 5 4px 1.50002 0.05089 -0.002 0.000 -0.051
4 6 4py 0.03355 0.00689 0.000 0.001 -0.007
4 7 4pz 0.01451 0.00776 -0.001 -0.001 -0.008
4 8 4px 0.10744 0.00110 0.000 0.000 0.001
4 9 4Pdxy 0.01231 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
4 Total 7.03144 0.07843 0.000 0.000 -0.078
5 1 4s 1.87167 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04357 0.00499 0.000 -0.000 0.005
5 3 4py 1.39615 0.07771 0.000 0.000 -0.078
5 4 4pz 1.69946 0.02203 -0.005 0.000 -0.021
5 5 4px 1.81016 0.02972 0.004 -0.000 0.029
5 6 4py 0.14443 0.00488 -0.000 -0.000 0.005
5 7 4pz 0.01437 0.00779 0.001 0.000 -0.008
5 8 4px -0.00312 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00978 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00247 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01270 0.00242 0.000 -0.000 0.002
5 Total 7.03109 0.07856 -0.001 0.000 -0.079
6 1 4s 1.87179 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04352 0.00500 -0.000 0.000 0.005
6 3 4py 1.70670 0.00471 0.000 0.004 0.003
6 4 4pz 1.69952 0.02190 0.003 -0.004 -0.021
6 5 4px 1.49978 0.05094 -0.002 -0.000 -0.051
6 6 4py 0.03377 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01443 0.00778 -0.001 0.001 -0.008
6 8 4px 0.10763 0.00112 0.000 -0.000 0.001
6 9 4Pdxy 0.01232 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
6 Total 7.03147 0.07824 0.000 -0.000 -0.078
7 1 4s 1.87179 0.01136 0.000 0.000 -0.011
7 2 4s 0.04352 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70691 0.00473 0.000 -0.004 0.003
7 4 4pz 1.69964 0.02196 0.003 0.004 -0.021
7 5 4px 1.49981 0.05097 -0.002 0.000 -0.051
7 6 4py 0.03367 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01433 0.00777 -0.001 -0.001 -0.008
7 8 4px 0.10758 0.00113 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00946 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00265 -0.000 -0.000 0.003
7 Total 7.03156 0.07830 0.000 0.000 -0.078
8 1 4s 1.87169 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04357 0.00500 0.000 -0.000 0.005
8 3 4py 1.39568 0.07760 0.000 0.000 -0.078
8 4 4pz 1.69956 0.02187 -0.005 0.000 -0.021
8 5 4px 1.80997 0.02981 0.004 -0.000 0.029
8 6 4py 0.14490 0.00485 -0.000 0.000 0.005
8 7 4pz 0.01448 0.00779 0.001 -0.000 -0.008
8 8 4px -0.00305 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00231 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01268 0.00244 0.000 -0.000 0.002
8 Total 7.03118 0.07819 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 190
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.452063 0.000000 0.000000
-3.226032 5.587651 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.452063 6.452063 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.5364
<dSpData1D:S at geom step 190
<sparsity:sparsity for geom step 190
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 191
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 190
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00104 -0.00054 6.00342 } 6.00342
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.319 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201554 -3933.202460 -3933.202460 0.000296 -4.709164 0.004336
spin moment: {S} , |S| = { -0.00104 -0.00054 6.00345 } 6.00345
scf: 2 -3933.202379 -3933.202427 -3933.202427 0.000378 -4.708973 0.016604
spin moment: {S} , |S| = { -0.00103 -0.00053 6.00345 } 6.00345
scf: 3 -3933.202443 -3933.202462 -3933.202462 0.000309 -4.709116 0.000424
spin moment: {S} , |S| = { -0.00103 -0.00054 6.00345 } 6.00345
scf: 4 -3933.202463 -3933.202462 -3933.202462 0.000010 -4.709106 0.000197
spin moment: {S} , |S| = { -0.00103 -0.00053 6.00345 } 6.00345
scf: 5 -3933.202462 -3933.202462 -3933.202462 0.000011 -4.709097 0.000078
spin moment: {S} , |S| = { -0.00103 -0.00053 6.00345 } 6.00345
scf: 6 -3933.202462 -3933.202462 -3933.202462 0.000004 -4.709095 0.000040
spin moment: {S} , |S| = { -0.00103 -0.00053 6.00345 } 6.00345
scf: 7 -3933.202462 -3933.202462 -3933.202462 0.000002 -4.709094 0.000031
spin moment: {S} , |S| = { -0.00103 -0.00053 6.00345 } 6.00345
scf: 8 -3933.202462 -3933.202462 -3933.202462 0.000002 -4.709093 0.000009
spin moment: {S} , |S| = { -0.00103 -0.00053 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000019288
max |H_out - H_in| (eV) : 0.0000085040
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00103 -0.00053 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.000600 -0.003456 0.003104
2 0.000266 -0.002024 0.006291
3 0.003324 -0.001332 0.001839
4 -0.003324 0.006242 0.002361
5 0.000850 -0.001985 -0.002186
6 0.004457 -0.003590 -0.002966
7 -0.001255 0.003499 -0.001238
8 0.000822 -0.000979 0.002636
----------------------------------------
Tot 0.005740 -0.003626 0.009841
----------------------------------------
Max 0.006291
Res 0.002975 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.006291 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.01 0.05 -0.05 0.01 -0.01 0.06
(Free)E + p*V (eV/cell) -3933.1988
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000007 0.000040 -0.000005
0.000040 0.000029 0.000005
-0.000005 0.000005 -0.000032
siesta: Pressure (static): 0.00542201 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000007 0.000040 -0.000005
0.000040 0.000029 0.000005
-0.000005 0.000005 -0.000032
siesta: Pressure (total): 0.00542201 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26172 0.03216 -0.000 -0.000 0.032
1 2 4s 0.84865 0.04256 -0.000 -0.000 0.043
1 3 4py 0.21168 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21174 0.03212 0.000 -0.000 0.032
1 6 3dxy 1.11927 0.68310 0.008 -0.000 0.683
1 7 3dyz 1.01985 0.40959 -0.009 -0.000 0.410
1 8 3dz2 1.19368 0.93761 -0.000 -0.000 0.938
1 9 3dxz 1.01979 0.40930 0.009 -0.000 0.409
1 10 3dx2-y2 1.11934 0.68345 -0.008 -0.000 0.683
1 11 3dxy -0.15813 0.01819 -0.004 0.000 -0.018
1 12 3dyz -0.18216 0.00562 0.004 0.000 0.004
1 13 3dz2 -0.11365 0.02347 0.000 -0.000 -0.023
1 14 3dxz -0.18225 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15809 0.01825 0.004 -0.000 -0.018
1 Total 5.90619 3.23626 -0.001 -0.000 3.236
2 1 4s -0.26107 0.03216 -0.000 -0.000 0.032
2 2 4s 0.84774 0.04266 -0.000 -0.000 0.043
2 3 4py 0.21171 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21822 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21185 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11905 0.68302 0.008 -0.000 0.683
2 7 3dyz 1.01969 0.40981 -0.009 -0.000 0.410
2 8 3dz2 1.19322 0.93751 -0.000 -0.000 0.938
2 9 3dxz 1.01979 0.40949 0.009 -0.000 0.409
2 10 3dx2-y2 1.11926 0.68355 -0.008 -0.000 0.683
2 11 3dxy -0.15797 0.01807 -0.004 -0.000 -0.018
2 12 3dyz -0.18199 0.00564 0.004 -0.000 0.004
2 13 3dz2 -0.11328 0.02325 -0.000 0.000 -0.023
2 14 3dxz -0.18234 0.00558 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15805 0.01820 0.004 0.000 -0.018
2 Total 5.90583 3.23713 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81202 6.47339 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87173 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04354 0.00499 -0.000 0.000 0.005
3 3 4py 1.70710 0.00480 0.000 0.004 0.003
3 4 4pz 1.69884 0.02215 0.003 -0.004 -0.022
3 5 4px 1.49980 0.05079 -0.002 -0.000 -0.051
3 6 4py 0.03369 0.00688 0.000 -0.001 -0.007
3 7 4pz 0.01460 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10758 0.00106 0.000 -0.000 0.001
3 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03128 0.07828 0.000 -0.000 -0.078
4 1 4s 1.87175 0.01134 0.000 0.000 -0.011
4 2 4s 0.04353 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70729 0.00486 0.000 -0.004 0.003
4 4 4pz 1.69879 0.02227 0.003 0.004 -0.022
4 5 4px 1.50000 0.05088 -0.002 0.000 -0.051
4 6 4py 0.03364 0.00690 0.000 0.001 -0.007
4 7 4pz 0.01455 0.00777 -0.001 -0.001 -0.008
4 8 4px 0.10746 0.00110 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00264 -0.000 -0.000 0.003
4 Total 7.03139 0.07837 0.000 0.000 -0.078
5 1 4s 1.87167 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04357 0.00499 0.000 -0.000 0.005
5 3 4py 1.39602 0.07767 0.000 0.000 -0.078
5 4 4pz 1.69941 0.02199 -0.005 0.000 -0.021
5 5 4px 1.81007 0.02975 0.004 -0.000 0.029
5 6 4py 0.14452 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01442 0.00780 0.001 0.000 -0.008
5 8 4px -0.00308 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00978 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00862 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01271 0.00243 0.000 -0.000 0.002
5 Total 7.03104 0.07846 -0.001 0.000 -0.078
6 1 4s 1.87183 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04351 0.00500 -0.000 0.000 0.005
6 3 4py 1.70678 0.00469 0.000 0.004 0.003
6 4 4pz 1.69957 0.02195 0.003 -0.004 -0.021
6 5 4px 1.50003 0.05099 -0.002 -0.000 -0.051
6 6 4py 0.03371 0.00685 0.000 -0.001 -0.007
6 7 4pz 0.01436 0.00777 -0.001 0.001 -0.008
6 8 4px 0.10746 0.00114 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
6 Total 7.03155 0.07836 0.000 -0.000 -0.078
7 1 4s 1.87180 0.01135 0.000 0.000 -0.011
7 2 4s 0.04351 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70698 0.00473 0.000 -0.004 0.003
7 4 4pz 1.69950 0.02198 0.003 0.004 -0.021
7 5 4px 1.49984 0.05093 -0.002 0.000 -0.051
7 6 4py 0.03362 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01437 0.00777 -0.001 -0.001 -0.008
7 8 4px 0.10758 0.00112 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00946 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00265 -0.000 -0.000 0.003
7 Total 7.03153 0.07830 0.000 0.000 -0.078
8 1 4s 1.87170 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39583 0.07759 0.000 0.000 -0.078
8 4 4pz 1.69948 0.02188 -0.005 -0.000 -0.021
8 5 4px 1.80999 0.02981 0.004 -0.000 0.029
8 6 4py 0.14482 0.00485 -0.000 -0.000 0.005
8 7 4pz 0.01449 0.00779 0.001 0.000 -0.008
8 8 4px -0.00307 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03119 0.07819 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 191
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.451674 0.000000 0.000000
-3.225837 5.587314 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451674 6.451674 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.4060
<dSpData1D:S at geom step 191
<sparsity:sparsity for geom step 191
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 192
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 191
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00103 -0.00053 6.00341 } 6.00341
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.494 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201548 -3933.202458 -3933.202458 0.000296 -4.709198 0.004336
spin moment: {S} , |S| = { -0.00103 -0.00053 6.00345 } 6.00345
scf: 2 -3933.202376 -3933.202425 -3933.202425 0.000378 -4.708503 0.016606
spin moment: {S} , |S| = { -0.00103 -0.00053 6.00345 } 6.00345
scf: 3 -3933.202441 -3933.202460 -3933.202460 0.000309 -4.709151 0.000424
spin moment: {S} , |S| = { -0.00103 -0.00053 6.00345 } 6.00345
scf: 4 -3933.202460 -3933.202460 -3933.202460 0.000010 -4.709141 0.000197
spin moment: {S} , |S| = { -0.00103 -0.00053 6.00345 } 6.00345
scf: 5 -3933.202460 -3933.202460 -3933.202460 0.000011 -4.709132 0.000078
spin moment: {S} , |S| = { -0.00103 -0.00053 6.00345 } 6.00345
scf: 6 -3933.202460 -3933.202460 -3933.202460 0.000004 -4.709130 0.000040
spin moment: {S} , |S| = { -0.00103 -0.00053 6.00345 } 6.00345
scf: 7 -3933.202460 -3933.202460 -3933.202460 0.000002 -4.709129 0.000031
spin moment: {S} , |S| = { -0.00102 -0.00053 6.00345 } 6.00345
scf: 8 -3933.202460 -3933.202460 -3933.202460 0.000002 -4.709128 0.000009
spin moment: {S} , |S| = { -0.00102 -0.00053 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000019308
max |H_out - H_in| (eV) : 0.0000085176
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00102 -0.00053 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.003561 -0.003909 0.004875
2 -0.001600 -0.003720 0.014294
3 0.003281 -0.001098 0.001371
4 -0.005427 0.007328 0.001676
5 0.000693 -0.002143 -0.002995
6 0.006417 -0.004096 -0.004742
7 -0.002864 0.004094 -0.001948
8 0.000475 0.000217 0.001573
----------------------------------------
Tot 0.004535 -0.003327 0.014104
----------------------------------------
Max 0.014294
Res 0.004556 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.014294 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.01 0.04 -0.05 0.01 -0.01 0.06
(Free)E + p*V (eV/cell) -3933.1982
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000007 0.000039 -0.000008
0.000039 0.000025 0.000005
-0.000008 0.000005 -0.000030
siesta: Pressure (static): 0.00635250 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000007 0.000039 -0.000008
0.000039 0.000025 0.000005
-0.000008 0.000005 -0.000030
siesta: Pressure (total): 0.00635250 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26195 0.03218 -0.000 -0.000 0.032
1 2 4s 0.84890 0.04253 -0.000 -0.000 0.043
1 3 4py 0.21167 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21172 0.03212 0.000 -0.000 0.032
1 6 3dxy 1.11932 0.68318 0.008 -0.000 0.683
1 7 3dyz 1.01988 0.40951 -0.009 -0.000 0.409
1 8 3dz2 1.19379 0.93763 -0.000 -0.000 0.938
1 9 3dxz 1.01979 0.40929 0.009 -0.000 0.409
1 10 3dx2-y2 1.11938 0.68343 -0.008 -0.000 0.683
1 11 3dxy -0.15815 0.01823 -0.004 0.000 -0.018
1 12 3dyz -0.18221 0.00561 0.004 0.000 0.004
1 13 3dz2 -0.11373 0.02351 0.000 -0.000 -0.024
1 14 3dxz -0.18223 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15811 0.01826 0.004 -0.000 -0.018
1 Total 5.90623 3.23611 -0.001 -0.000 3.236
2 1 4s -0.26112 0.03217 -0.000 -0.000 0.032
2 2 4s 0.84774 0.04265 -0.000 -0.000 0.043
2 3 4py 0.21169 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21823 0.02615 -0.000 -0.000 0.026
2 5 4px 0.21188 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11902 0.68305 0.008 -0.000 0.683
2 7 3dyz 1.01961 0.40976 -0.009 -0.000 0.410
2 8 3dz2 1.19320 0.93751 -0.000 -0.000 0.938
2 9 3dxz 1.01986 0.40955 0.009 -0.000 0.409
2 10 3dx2-y2 1.11928 0.68358 -0.008 -0.000 0.684
2 11 3dxy -0.15792 0.01806 -0.004 -0.000 -0.018
2 12 3dyz -0.18192 0.00565 0.004 -0.000 0.004
2 13 3dz2 -0.11326 0.02323 0.000 0.000 -0.023
2 14 3dxz -0.18242 0.00556 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15808 0.01822 0.004 0.000 -0.018
2 Total 5.90578 3.23723 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81201 6.47334 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87174 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00499 -0.000 0.000 0.005
3 3 4py 1.70700 0.00477 0.000 0.004 0.003
3 4 4pz 1.69903 0.02209 0.003 -0.004 -0.022
3 5 4px 1.49984 0.05079 -0.002 -0.000 -0.051
3 6 4py 0.03370 0.00688 0.000 -0.001 -0.007
3 7 4pz 0.01454 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10755 0.00107 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03132 0.07826 0.000 -0.000 -0.078
4 1 4s 1.87176 0.01134 0.000 0.000 -0.011
4 2 4s 0.04352 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70711 0.00486 0.000 -0.004 0.003
4 4 4pz 1.69876 0.02223 0.003 0.004 -0.022
4 5 4px 1.49998 0.05086 -0.002 0.000 -0.051
4 6 4py 0.03373 0.00692 0.000 0.001 -0.007
4 7 4pz 0.01459 0.00778 -0.001 -0.001 -0.008
4 8 4px 0.10748 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00265 -0.000 -0.000 0.003
4 Total 7.03134 0.07831 0.000 0.000 -0.078
5 1 4s 1.87166 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04357 0.00499 0.000 -0.000 0.005
5 3 4py 1.39589 0.07763 0.000 0.000 -0.078
5 4 4pz 1.69936 0.02194 -0.005 0.000 -0.021
5 5 4px 1.80999 0.02977 0.004 -0.000 0.029
5 6 4py 0.14461 0.00484 -0.000 -0.000 0.005
5 7 4pz 0.01448 0.00781 0.001 0.000 -0.008
5 8 4px -0.00303 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00978 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00862 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01271 0.00243 0.000 -0.000 0.002
5 Total 7.03098 0.07837 -0.001 0.000 -0.078
6 1 4s 1.87186 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04350 0.00500 -0.000 0.000 0.005
6 3 4py 1.70685 0.00467 0.000 0.004 0.003
6 4 4pz 1.69962 0.02201 0.003 -0.004 -0.021
6 5 4px 1.50028 0.05104 -0.002 -0.000 -0.051
6 6 4py 0.03366 0.00684 0.000 -0.001 -0.007
6 7 4pz 0.01429 0.00776 -0.001 0.001 -0.008
6 8 4px 0.10728 0.00117 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00249 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01202 0.00247 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00264 -0.000 0.000 0.003
6 Total 7.03164 0.07848 0.000 -0.000 -0.078
7 1 4s 1.87182 0.01135 0.000 0.000 -0.011
7 2 4s 0.04351 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70706 0.00473 0.000 -0.004 0.003
7 4 4pz 1.69937 0.02200 0.003 0.004 -0.021
7 5 4px 1.49987 0.05090 -0.002 0.000 -0.051
7 6 4py 0.03358 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01441 0.00777 -0.001 -0.001 -0.008
7 8 4px 0.10757 0.00111 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00946 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00264 -0.000 -0.000 0.003
7 Total 7.03151 0.07829 0.000 0.000 -0.078
8 1 4s 1.87172 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39598 0.07759 0.000 0.000 -0.078
8 4 4pz 1.69940 0.02189 -0.005 -0.000 -0.021
8 5 4px 1.81002 0.02981 0.004 -0.000 0.029
8 6 4py 0.14474 0.00486 -0.000 -0.000 0.005
8 7 4pz 0.01450 0.00779 0.001 0.000 -0.008
8 8 4px -0.00310 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03120 0.07819 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 192
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.451976 0.000000 0.000000
-3.225988 5.587575 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451976 6.451976 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.5071
<dSpData1D:S at geom step 192
<sparsity:sparsity for geom step 192
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 193
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 192
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00102 -0.00053 6.00347 } 6.00347
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.358 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203162 -3933.202462 -3933.202462 0.000229 -4.708930 0.003361
spin moment: {S} , |S| = { -0.00102 -0.00053 6.00345 } 6.00345
scf: 2 -3933.202372 -3933.202441 -3933.202441 0.000294 -4.709598 0.012875
spin moment: {S} , |S| = { -0.00102 -0.00053 6.00345 } 6.00345
scf: 3 -3933.202486 -3933.202463 -3933.202463 0.000241 -4.708967 0.000329
spin moment: {S} , |S| = { -0.00102 -0.00053 6.00345 } 6.00345
scf: 4 -3933.202462 -3933.202463 -3933.202463 0.000007 -4.709482 0.000152
spin moment: {S} , |S| = { -0.00102 -0.00053 6.00345 } 6.00345
scf: 5 -3933.202463 -3933.202463 -3933.202463 0.000009 -4.708982 0.000058
spin moment: {S} , |S| = { -0.00102 -0.00053 6.00345 } 6.00345
scf: 6 -3933.202463 -3933.202463 -3933.202463 0.000003 -4.708983 0.000031
spin moment: {S} , |S| = { -0.00102 -0.00053 6.00345 } 6.00345
scf: 7 -3933.202463 -3933.202463 -3933.202463 0.000002 -4.708985 0.000022
spin moment: {S} , |S| = { -0.00102 -0.00052 6.00345 } 6.00345
scf: 8 -3933.202463 -3933.202463 -3933.202463 0.000001 -4.708985 0.000008
spin moment: {S} , |S| = { -0.00102 -0.00052 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000014317
max |H_out - H_in| (eV) : 0.0000078798
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00102 -0.00052 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 0.001273 -0.003569 0.003497
2 -0.000284 -0.002366 0.008096
3 0.003318 -0.001285 0.001737
4 -0.003792 0.006484 0.002206
5 0.000817 -0.002023 -0.002368
6 0.004895 -0.003703 -0.003364
7 -0.001613 0.003635 -0.001396
8 0.000739 -0.000708 0.002401
----------------------------------------
Tot 0.005353 -0.003533 0.010809
----------------------------------------
Max 0.008096
Res 0.003283 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.008096 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.01 0.05 -0.05 0.01 -0.01 0.06
(Free)E + p*V (eV/cell) -3933.1987
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000007 0.000039 -0.000005
0.000040 0.000028 0.000005
-0.000005 0.000005 -0.000032
siesta: Pressure (static): 0.00559871 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000007 0.000039 -0.000005
0.000040 0.000028 0.000005
-0.000005 0.000005 -0.000032
siesta: Pressure (total): 0.00559871 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26177 0.03216 -0.000 -0.000 0.032
1 2 4s 0.84870 0.04255 -0.000 -0.000 0.043
1 3 4py 0.21168 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21819 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21173 0.03212 0.000 -0.000 0.032
1 6 3dxy 1.11928 0.68312 0.008 -0.000 0.683
1 7 3dyz 1.01986 0.40957 -0.009 -0.000 0.409
1 8 3dz2 1.19370 0.93761 -0.000 -0.000 0.938
1 9 3dxz 1.01979 0.40930 0.009 -0.000 0.409
1 10 3dx2-y2 1.11935 0.68344 -0.008 -0.000 0.683
1 11 3dxy -0.15813 0.01820 -0.004 0.000 -0.018
1 12 3dyz -0.18217 0.00562 0.004 0.000 0.004
1 13 3dz2 -0.11367 0.02348 0.000 -0.000 -0.023
1 14 3dxz -0.18225 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15809 0.01825 0.004 -0.000 -0.018
1 Total 5.90620 3.23622 -0.001 -0.000 3.236
2 1 4s -0.26108 0.03216 -0.000 -0.000 0.032
2 2 4s 0.84774 0.04265 -0.000 -0.000 0.043
2 3 4py 0.21170 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21822 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21185 0.03215 0.000 -0.000 0.032
2 6 3dxy 1.11904 0.68303 0.008 -0.000 0.683
2 7 3dyz 1.01967 0.40979 -0.009 -0.000 0.410
2 8 3dz2 1.19321 0.93751 -0.000 -0.000 0.938
2 9 3dxz 1.01981 0.40951 0.009 -0.000 0.409
2 10 3dx2-y2 1.11926 0.68355 -0.008 -0.000 0.684
2 11 3dxy -0.15796 0.01807 -0.004 -0.000 -0.018
2 12 3dyz -0.18197 0.00564 0.004 -0.000 0.004
2 13 3dz2 -0.11327 0.02324 -0.000 0.000 -0.023
2 14 3dxz -0.18235 0.00557 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15805 0.01821 0.004 0.000 -0.018
2 Total 5.90582 3.23715 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81202 6.47338 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87173 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04354 0.00499 -0.000 0.000 0.005
3 3 4py 1.70708 0.00479 0.000 0.004 0.003
3 4 4pz 1.69888 0.02214 0.003 -0.004 -0.022
3 5 4px 1.49981 0.05079 -0.002 -0.000 -0.051
3 6 4py 0.03369 0.00688 0.000 -0.001 -0.007
3 7 4pz 0.01459 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10758 0.00107 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03129 0.07828 0.000 -0.000 -0.078
4 1 4s 1.87176 0.01134 0.000 0.000 -0.011
4 2 4s 0.04353 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70725 0.00486 0.000 -0.004 0.003
4 4 4pz 1.69878 0.02226 0.003 0.004 -0.022
4 5 4px 1.50000 0.05087 -0.002 0.000 -0.051
4 6 4py 0.03366 0.00691 0.000 0.001 -0.007
4 7 4pz 0.01456 0.00777 -0.001 -0.001 -0.008
4 8 4px 0.10747 0.00110 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00265 -0.000 -0.000 0.003
4 Total 7.03138 0.07835 0.000 0.000 -0.078
5 1 4s 1.87166 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04357 0.00499 0.000 -0.000 0.005
5 3 4py 1.39599 0.07766 0.000 0.000 -0.078
5 4 4pz 1.69940 0.02198 -0.005 0.000 -0.021
5 5 4px 1.81005 0.02975 0.004 -0.000 0.029
5 6 4py 0.14454 0.00485 -0.000 -0.000 0.005
5 7 4pz 0.01444 0.00780 0.001 0.000 -0.008
5 8 4px -0.00307 0.01074 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00978 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00862 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01271 0.00243 0.000 -0.000 0.002
5 Total 7.03102 0.07844 -0.001 0.000 -0.078
6 1 4s 1.87184 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04351 0.00500 -0.000 0.000 0.005
6 3 4py 1.70679 0.00469 0.000 0.004 0.003
6 4 4pz 1.69958 0.02197 0.003 -0.004 -0.021
6 5 4px 1.50009 0.05100 -0.002 -0.000 -0.051
6 6 4py 0.03370 0.00685 0.000 -0.001 -0.007
6 7 4pz 0.01435 0.00777 -0.001 0.001 -0.008
6 8 4px 0.10742 0.00115 0.000 -0.000 0.001
6 9 4Pdxy 0.01231 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00888 0.00144 0.000 -0.000 0.001
6 11 4Pdz2 0.01203 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00946 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00264 -0.000 0.000 0.003
6 Total 7.03157 0.07838 0.000 -0.000 -0.078
7 1 4s 1.87180 0.01135 0.000 0.000 -0.011
7 2 4s 0.04351 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70700 0.00473 0.000 -0.004 0.003
7 4 4pz 1.69947 0.02198 0.003 0.004 -0.021
7 5 4px 1.49985 0.05093 -0.002 0.000 -0.051
7 6 4py 0.03361 0.00685 0.000 0.001 -0.007
7 7 4pz 0.01438 0.00777 -0.001 -0.001 -0.008
7 8 4px 0.10758 0.00112 0.000 0.000 0.001
7 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01203 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00946 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01161 0.00264 -0.000 -0.000 0.003
7 Total 7.03153 0.07829 0.000 0.000 -0.078
8 1 4s 1.87170 0.01136 -0.000 0.000 -0.011
8 2 4s 0.04356 0.00500 0.000 -0.000 0.005
8 3 4py 1.39587 0.07759 0.000 0.000 -0.078
8 4 4pz 1.69946 0.02188 -0.005 -0.000 -0.021
8 5 4px 1.81000 0.02981 0.004 -0.000 0.029
8 6 4py 0.14480 0.00485 -0.000 -0.000 0.005
8 7 4pz 0.01449 0.00779 0.001 0.000 -0.008
8 8 4px -0.00308 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00116 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03119 0.07819 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.001 6.003
cgvc: Finished line minimization 32. Mean atomic displacement = 0.0017
====================================
Begin CG opt. move = 193
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.451368 0.000000 0.000000
-3.225684 5.587048 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451368 6.451368 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.3032
<dSpData1D:S at geom step 193
<sparsity:sparsity for geom step 193
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 194
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 193
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00102 -0.00052 6.00335 } 6.00335
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.632 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.199660 -3933.202477 -3933.202477 0.000453 -4.708694 0.004007
spin moment: {S} , |S| = { -0.00102 -0.00052 6.00344 } 6.00344
scf: 2 -3933.202361 -3933.202432 -3933.202432 0.000525 -4.707979 0.022017
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
scf: 3 -3933.202459 -3933.202479 -3933.202479 0.000483 -4.708641 0.000519
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
scf: 4 -3933.202479 -3933.202479 -3933.202479 0.000008 -4.708629 0.000196
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
scf: 5 -3933.202479 -3933.202479 -3933.202479 0.000013 -4.708607 0.000103
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
scf: 6 -3933.202479 -3933.202479 -3933.202479 0.000003 -4.708602 0.000055
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
scf: 7 -3933.202479 -3933.202479 -3933.202479 0.000003 -4.708595 0.000045
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
scf: 8 -3933.202479 -3933.202479 -3933.202479 0.000003 -4.708592 0.000011
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
scf: 9 -3933.202479 -3933.202479 -3933.202479 0.000001 -4.708593 0.000006
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000009093
max |H_out - H_in| (eV) : 0.0000064571
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 0.002031 -0.002280 -0.002049
2 -0.001537 -0.003019 0.003434
3 0.001903 -0.000943 0.001865
4 -0.002234 0.004724 0.002685
5 0.000877 -0.001511 -0.001263
6 0.003325 -0.002734 -0.001372
7 -0.000786 0.001375 0.000308
8 0.000707 0.001048 0.002692
----------------------------------------
Tot 0.004286 -0.003339 0.006300
----------------------------------------
Max 0.004724
Res 0.002197 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.004724 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.02 0.03 -0.05 0.01 -0.01 0.06
(Free)E + p*V (eV/cell) -3933.1919
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000015 0.000038 -0.000004
0.000038 0.000020 0.000003
-0.000004 0.000003 -0.000034
siesta: Pressure (static): 0.01568258 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000015 0.000038 -0.000004
0.000038 0.000020 0.000003
-0.000004 0.000003 -0.000034
siesta: Pressure (total): 0.01568258 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26175 0.03218 -0.000 -0.000 0.032
1 2 4s 0.84866 0.04255 -0.000 -0.000 0.043
1 3 4py 0.21168 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21820 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21173 0.03212 0.000 -0.000 0.032
1 6 3dxy 1.11931 0.68320 0.008 -0.000 0.683
1 7 3dyz 1.01984 0.40955 -0.009 -0.000 0.409
1 8 3dz2 1.19371 0.93763 -0.000 -0.000 0.938
1 9 3dxz 1.01980 0.40934 0.009 -0.000 0.409
1 10 3dx2-y2 1.11938 0.68346 -0.008 -0.000 0.683
1 11 3dxy -0.15814 0.01823 -0.004 0.000 -0.018
1 12 3dyz -0.18219 0.00561 0.004 0.000 0.004
1 13 3dz2 -0.11367 0.02349 0.000 -0.000 -0.023
1 14 3dxz -0.18225 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15813 0.01827 0.004 -0.000 -0.018
1 Total 5.90620 3.23629 -0.001 -0.000 3.236
2 1 4s -0.26139 0.03218 -0.000 -0.000 0.032
2 2 4s 0.84816 0.04260 -0.000 -0.000 0.043
2 3 4py 0.21168 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21822 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21182 0.03214 0.000 -0.000 0.032
2 6 3dxy 1.11915 0.68311 0.008 -0.000 0.683
2 7 3dyz 1.01972 0.40967 -0.009 -0.000 0.410
2 8 3dz2 1.19346 0.93758 -0.000 -0.000 0.938
2 9 3dxz 1.01984 0.40943 0.009 -0.000 0.409
2 10 3dx2-y2 1.11937 0.68356 -0.008 -0.000 0.684
2 11 3dxy -0.15803 0.01814 -0.004 -0.000 -0.018
2 12 3dyz -0.18203 0.00563 0.004 -0.000 0.004
2 13 3dz2 -0.11347 0.02337 0.000 0.000 -0.023
2 14 3dxz -0.18236 0.00557 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15813 0.01827 0.004 0.000 -0.018
2 Total 5.90600 3.23677 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81220 6.47306 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87174 0.01134 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00499 -0.000 0.000 0.005
3 3 4py 1.70704 0.00477 0.000 0.004 0.003
3 4 4pz 1.69898 0.02212 0.003 -0.004 -0.022
3 5 4px 1.49992 0.05081 -0.002 -0.000 -0.051
3 6 4py 0.03366 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01453 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10749 0.00108 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00264 -0.000 0.000 0.003
3 Total 7.03130 0.07831 0.000 -0.000 -0.078
4 1 4s 1.87177 0.01134 0.000 0.000 -0.011
4 2 4s 0.04352 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70725 0.00483 0.000 -0.004 0.003
4 4 4pz 1.69878 0.02224 0.003 0.004 -0.022
4 5 4px 1.50010 0.05084 -0.002 0.000 -0.051
4 6 4py 0.03362 0.00689 0.000 0.001 -0.007
4 7 4pz 0.01455 0.00777 -0.001 -0.001 -0.008
4 8 4px 0.10742 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01232 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00264 -0.000 -0.000 0.003
4 Total 7.03139 0.07835 0.000 0.000 -0.078
5 1 4s 1.87169 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04356 0.00499 0.000 -0.000 0.005
5 3 4py 1.39614 0.07762 0.000 0.000 -0.078
5 4 4pz 1.69927 0.02198 -0.005 0.000 -0.021
5 5 4px 1.81010 0.02979 0.004 -0.000 0.029
5 6 4py 0.14449 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01447 0.00780 0.001 0.000 -0.008
5 8 4px -0.00310 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00862 0.00116 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01271 0.00243 0.000 -0.000 0.002
5 Total 7.03106 0.07837 -0.001 0.000 -0.078
6 1 4s 1.87180 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04351 0.00500 -0.000 0.000 0.005
6 3 4py 1.70669 0.00470 0.000 0.004 0.003
6 4 4pz 1.69959 0.02192 0.003 -0.004 -0.021
6 5 4px 1.49995 0.05095 -0.002 -0.000 -0.051
6 6 4py 0.03374 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01437 0.00778 -0.001 0.001 -0.008
6 8 4px 0.10748 0.00113 0.000 -0.000 0.001
6 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01204 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01162 0.00265 -0.000 0.000 0.003
6 Total 7.03148 0.07830 0.000 -0.000 -0.078
7 1 4s 1.87178 0.01135 0.000 0.000 -0.011
7 2 4s 0.04351 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70685 0.00475 0.000 -0.004 0.003
7 4 4pz 1.69938 0.02194 0.003 0.004 -0.021
7 5 4px 1.49975 0.05085 -0.002 0.000 -0.051
7 6 4py 0.03370 0.00687 0.000 0.001 -0.007
7 7 4pz 0.01445 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10764 0.00110 0.000 0.000 0.001
7 9 4Pdxy 0.01233 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
7 Total 7.03141 0.07818 0.000 0.000 -0.078
8 1 4s 1.87170 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00500 0.000 -0.000 0.005
8 3 4py 1.39587 0.07755 0.000 0.000 -0.078
8 4 4pz 1.69939 0.02185 -0.005 -0.000 -0.021
8 5 4px 1.80997 0.02984 0.004 -0.000 0.030
8 6 4py 0.14480 0.00484 -0.000 -0.000 0.005
8 7 4pz 0.01453 0.00780 0.001 0.000 -0.008
8 8 4px -0.00306 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00244 0.000 -0.000 0.002
8 Total 7.03116 0.07811 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 194
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.450759 0.000000 0.000000
-3.225380 5.586522 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.450759 6.450759 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.0994
<dSpData1D:S at geom step 194
<sparsity:sparsity for geom step 194
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 195
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 194
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00334 } 6.00334
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.905 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.199663 -3933.202486 -3933.202486 0.000453 -4.707801 0.004006
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
scf: 2 -3933.202371 -3933.202441 -3933.202441 0.000531 -4.707087 0.022210
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
scf: 3 -3933.202467 -3933.202488 -3933.202488 0.000488 -4.707748 0.000520
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
scf: 4 -3933.202488 -3933.202488 -3933.202488 0.000008 -4.707736 0.000196
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
scf: 5 -3933.202488 -3933.202488 -3933.202488 0.000013 -4.707715 0.000104
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
scf: 6 -3933.202488 -3933.202488 -3933.202488 0.000003 -4.707710 0.000055
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
scf: 7 -3933.202488 -3933.202488 -3933.202488 0.000003 -4.707703 0.000045
spin moment: {S} , |S| = { -0.00101 -0.00052 6.00344 } 6.00344
scf: 8 -3933.202488 -3933.202488 -3933.202488 0.000003 -4.707700 0.000011
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
scf: 9 -3933.202488 -3933.202488 -3933.202488 0.000001 -4.707700 0.000006
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000009163
max |H_out - H_in| (eV) : 0.0000064428
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 0.002565 -0.000842 -0.007654
2 -0.001982 -0.004134 -0.001603
3 0.000490 -0.000601 0.001997
4 -0.000673 0.002965 0.003163
5 0.000939 -0.001002 -0.000160
6 0.001748 -0.001764 0.000623
7 0.000042 -0.000887 0.002017
8 0.000675 0.002810 0.002987
----------------------------------------
Tot 0.003805 -0.003453 0.001370
----------------------------------------
Max 0.007654
Res 0.002449 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.007654 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.02 -0.06 0.00 -0.00 0.06
(Free)E + p*V (eV/cell) -3933.1848
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000024 0.000037 -0.000003
0.000037 0.000012 0.000001
-0.000003 0.000001 -0.000037
siesta: Pressure (static): 0.02621400 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000024 0.000037 -0.000003
0.000037 0.000012 0.000001
-0.000003 0.000001 -0.000037
siesta: Pressure (total): 0.02621400 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26172 0.03219 -0.000 -0.000 0.032
1 2 4s 0.84861 0.04254 -0.000 -0.000 0.043
1 3 4py 0.21169 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21822 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21174 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11935 0.68328 0.008 -0.000 0.683
1 7 3dyz 1.01982 0.40952 -0.009 -0.000 0.409
1 8 3dz2 1.19373 0.93765 -0.000 -0.000 0.938
1 9 3dxz 1.01982 0.40937 0.009 -0.000 0.409
1 10 3dx2-y2 1.11940 0.68348 -0.008 -0.000 0.683
1 11 3dxy -0.15816 0.01825 -0.004 0.000 -0.018
1 12 3dyz -0.18220 0.00560 0.004 0.000 0.004
1 13 3dz2 -0.11368 0.02350 0.000 -0.000 -0.023
1 14 3dxz -0.18226 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15816 0.01829 0.004 -0.000 -0.018
1 Total 5.90620 3.23635 -0.001 -0.000 3.236
2 1 4s -0.26170 0.03219 -0.000 -0.000 0.032
2 2 4s 0.84858 0.04255 -0.000 -0.000 0.043
2 3 4py 0.21166 0.03212 -0.000 -0.000 0.032
2 4 4pz 0.21822 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21178 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11926 0.68319 0.008 -0.000 0.683
2 7 3dyz 1.01976 0.40955 -0.009 -0.000 0.409
2 8 3dz2 1.19371 0.93765 -0.000 -0.000 0.938
2 9 3dxz 1.01987 0.40936 0.009 -0.000 0.409
2 10 3dx2-y2 1.11947 0.68357 -0.008 -0.000 0.684
2 11 3dxy -0.15810 0.01821 -0.004 -0.000 -0.018
2 12 3dyz -0.18209 0.00561 0.004 -0.000 0.004
2 13 3dz2 -0.11367 0.02349 0.000 0.000 -0.023
2 14 3dxz -0.18237 0.00557 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15821 0.01833 0.004 0.000 -0.018
2 Total 5.90618 3.23638 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81238 6.47273 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87175 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00499 -0.000 0.000 0.005
3 3 4py 1.70701 0.00474 0.000 0.004 0.003
3 4 4pz 1.69908 0.02210 0.003 -0.004 -0.022
3 5 4px 1.50004 0.05084 -0.002 -0.000 -0.051
3 6 4py 0.03364 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01447 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10740 0.00109 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00264 -0.000 0.000 0.003
3 Total 7.03132 0.07834 0.000 -0.000 -0.078
4 1 4s 1.87179 0.01134 0.000 0.000 -0.011
4 2 4s 0.04351 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70724 0.00480 0.000 -0.004 0.003
4 4 4pz 1.69877 0.02223 0.003 0.004 -0.022
4 5 4px 1.50020 0.05081 -0.002 0.000 -0.051
4 6 4py 0.03358 0.00688 0.000 0.001 -0.007
4 7 4pz 0.01454 0.00777 -0.001 -0.001 -0.008
4 8 4px 0.10737 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
4 Total 7.03140 0.07835 0.000 0.000 -0.078
5 1 4s 1.87171 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04355 0.00499 0.000 -0.000 0.005
5 3 4py 1.39630 0.07759 0.000 0.000 -0.078
5 4 4pz 1.69915 0.02198 -0.005 -0.000 -0.021
5 5 4px 1.81014 0.02982 0.004 -0.000 0.030
5 6 4py 0.14443 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01451 0.00780 0.001 0.000 -0.008
5 8 4px -0.00313 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01271 0.00243 0.000 -0.000 0.002
5 Total 7.03110 0.07831 -0.001 0.000 -0.078
6 1 4s 1.87176 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04352 0.00500 -0.000 0.000 0.005
6 3 4py 1.70658 0.00471 0.000 0.004 0.003
6 4 4pz 1.69960 0.02187 0.003 -0.004 -0.021
6 5 4px 1.49981 0.05089 -0.002 -0.000 -0.051
6 6 4py 0.03379 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01439 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10754 0.00111 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
6 Total 7.03138 0.07821 0.000 -0.000 -0.078
7 1 4s 1.87175 0.01135 0.000 0.000 -0.011
7 2 4s 0.04352 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70669 0.00476 0.000 -0.004 0.003
7 4 4pz 1.69928 0.02190 0.003 0.004 -0.021
7 5 4px 1.49966 0.05078 -0.002 0.000 -0.051
7 6 4py 0.03378 0.00689 0.000 0.001 -0.007
7 7 4pz 0.01452 0.00780 -0.001 -0.001 -0.008
7 8 4px 0.10770 0.00107 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01164 0.00265 -0.000 -0.000 0.003
7 Total 7.03130 0.07807 0.000 0.000 -0.078
8 1 4s 1.87170 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04355 0.00500 0.000 -0.000 0.005
8 3 4py 1.39587 0.07750 0.000 0.000 -0.078
8 4 4pz 1.69932 0.02182 -0.005 -0.000 -0.021
8 5 4px 1.80994 0.02987 0.004 -0.000 0.030
8 6 4py 0.14480 0.00482 -0.000 -0.000 0.005
8 7 4pz 0.01457 0.00781 0.001 0.000 -0.008
8 8 4px -0.00305 0.01076 -0.001 0.000 -0.011
8 9 4Pdxy 0.01129 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00244 0.000 -0.000 0.002
8 Total 7.03113 0.07803 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 195
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.450151 0.000000 0.000000
-3.225076 5.585995 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.450151 6.450151 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1080.8955
<dSpData1D:S at geom step 195
<sparsity:sparsity for geom step 195
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 196
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 195
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00334 } 6.00334
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1451.179 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.199659 -3933.202487 -3933.202487 0.000454 -4.706914 0.004004
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
scf: 2 -3933.202373 -3933.202442 -3933.202442 0.000530 -4.706205 0.022189
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00343 } 6.00343
scf: 3 -3933.202468 -3933.202489 -3933.202489 0.000488 -4.706862 0.000520
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
scf: 4 -3933.202489 -3933.202489 -3933.202489 0.000008 -4.706850 0.000196
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
scf: 5 -3933.202489 -3933.202489 -3933.202489 0.000013 -4.706828 0.000104
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
scf: 6 -3933.202489 -3933.202489 -3933.202489 0.000003 -4.706823 0.000055
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
scf: 7 -3933.202489 -3933.202489 -3933.202489 0.000003 -4.706816 0.000045
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
scf: 8 -3933.202489 -3933.202489 -3933.202489 0.000003 -4.706813 0.000011
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
scf: 9 -3933.202489 -3933.202489 -3933.202489 0.000001 -4.706814 0.000006
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000009166
max |H_out - H_in| (eV) : 0.0000064304
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 0.003607 0.000493 -0.013210
2 -0.003378 -0.004967 -0.006651
3 -0.000918 -0.000261 0.002123
4 0.000885 0.001209 0.003637
5 0.001003 -0.000493 0.000945
6 0.000168 -0.000790 0.002619
7 0.000875 -0.003153 0.003729
8 0.000648 0.004580 0.003290
----------------------------------------
Tot 0.002889 -0.003383 -0.003518
----------------------------------------
Max 0.013210
Res 0.003848 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.013210 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.00 -0.06 -0.00 -0.00 0.06
(Free)E + p*V (eV/cell) -3933.1774
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000033 0.000035 -0.000001
0.000035 0.000003 -0.000001
-0.000001 -0.000001 -0.000040
siesta: Pressure (static): 0.03718615 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000033 0.000035 -0.000001
0.000035 0.000003 -0.000001
-0.000001 -0.000001 -0.000040
siesta: Pressure (total): 0.03718615 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26170 0.03220 -0.000 -0.000 0.032
1 2 4s 0.84857 0.04254 -0.000 -0.000 0.043
1 3 4py 0.21170 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21823 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21174 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11938 0.68336 0.008 -0.000 0.683
1 7 3dyz 1.01980 0.40950 -0.009 -0.000 0.409
1 8 3dz2 1.19374 0.93767 -0.000 -0.000 0.938
1 9 3dxz 1.01983 0.40941 0.009 -0.000 0.409
1 10 3dx2-y2 1.11943 0.68349 -0.008 -0.000 0.683
1 11 3dxy -0.15817 0.01827 -0.004 0.000 -0.018
1 12 3dyz -0.18222 0.00558 0.004 0.000 0.004
1 13 3dz2 -0.11369 0.02351 0.000 -0.000 -0.024
1 14 3dxz -0.18226 0.00558 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15819 0.01832 0.004 -0.000 -0.018
1 Total 5.90619 3.23642 -0.001 -0.000 3.236
2 1 4s -0.26201 0.03220 -0.000 -0.000 0.032
2 2 4s 0.84901 0.04249 -0.000 -0.000 0.042
2 3 4py 0.21164 0.03211 -0.000 -0.000 0.032
2 4 4pz 0.21822 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21174 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11938 0.68326 0.008 -0.000 0.683
2 7 3dyz 1.01980 0.40943 -0.009 -0.000 0.409
2 8 3dz2 1.19396 0.93772 -0.000 -0.000 0.938
2 9 3dxz 1.01991 0.40929 0.009 -0.000 0.409
2 10 3dx2-y2 1.11958 0.68358 -0.008 -0.000 0.684
2 11 3dxy -0.15816 0.01828 -0.004 -0.000 -0.018
2 12 3dyz -0.18215 0.00559 0.004 -0.000 0.004
2 13 3dz2 -0.11387 0.02362 0.000 0.000 -0.024
2 14 3dxz -0.18238 0.00557 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15829 0.01838 0.004 0.000 -0.018
2 Total 5.90637 3.23600 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81256 6.47241 -0.001 -0.001 6.472
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87176 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04352 0.00500 -0.000 0.000 0.005
3 3 4py 1.70697 0.00472 0.000 0.004 0.003
3 4 4pz 1.69918 0.02208 0.003 -0.004 -0.022
3 5 4px 1.50015 0.05086 -0.002 -0.000 -0.051
3 6 4py 0.03361 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01442 0.00777 -0.001 0.001 -0.008
3 8 4px 0.10732 0.00111 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00249 -0.000 0.000 0.002
3 10 4Pdyz 0.00889 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00264 -0.000 0.000 0.003
3 Total 7.03133 0.07837 0.000 -0.000 -0.078
4 1 4s 1.87181 0.01134 0.000 0.000 -0.011
4 2 4s 0.04350 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70724 0.00477 0.000 -0.004 0.003
4 4 4pz 1.69877 0.02221 0.003 0.004 -0.022
4 5 4px 1.50030 0.05078 -0.002 0.000 -0.051
4 6 4py 0.03354 0.00687 0.000 0.001 -0.007
4 7 4pz 0.01453 0.00777 -0.001 -0.001 -0.008
4 8 4px 0.10732 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
4 Total 7.03140 0.07834 0.000 0.000 -0.078
5 1 4s 1.87173 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04354 0.00499 0.000 -0.000 0.005
5 3 4py 1.39645 0.07755 0.000 0.000 -0.078
5 4 4pz 1.69903 0.02198 -0.005 -0.000 -0.021
5 5 4px 1.81019 0.02985 0.004 -0.000 0.030
5 6 4py 0.14438 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01455 0.00780 0.001 0.000 -0.008
5 8 4px -0.00316 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01271 0.00243 0.000 -0.000 0.002
5 Total 7.03113 0.07824 -0.001 0.000 -0.078
6 1 4s 1.87173 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70648 0.00471 0.000 0.004 0.003
6 4 4pz 1.69960 0.02182 0.003 -0.004 -0.021
6 5 4px 1.49967 0.05084 -0.002 -0.000 -0.051
6 6 4py 0.03383 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01441 0.00780 -0.001 0.001 -0.008
6 8 4px 0.10761 0.00109 0.000 -0.000 0.001
6 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01164 0.00265 -0.000 0.000 0.003
6 Total 7.03128 0.07812 0.000 -0.000 -0.078
7 1 4s 1.87172 0.01135 0.000 0.000 -0.011
7 2 4s 0.04352 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70653 0.00478 0.000 -0.004 0.003
7 4 4pz 1.69919 0.02185 0.003 0.004 -0.021
7 5 4px 1.49956 0.05071 -0.002 0.000 -0.051
7 6 4py 0.03386 0.00690 0.000 0.001 -0.007
7 7 4pz 0.01458 0.00782 -0.001 -0.001 -0.008
7 8 4px 0.10777 0.00105 0.000 0.000 0.001
7 9 4Pdxy 0.01235 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01207 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01165 0.00265 -0.000 -0.000 0.003
7 Total 7.03118 0.07797 0.000 0.000 -0.078
8 1 4s 1.87170 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00499 0.000 -0.000 0.005
8 3 4py 1.39587 0.07746 0.000 0.000 -0.077
8 4 4pz 1.69926 0.02179 -0.005 -0.000 -0.021
8 5 4px 1.80991 0.02989 0.004 -0.000 0.030
8 6 4py 0.14480 0.00481 -0.000 -0.000 0.005
8 7 4pz 0.01461 0.00782 0.001 0.000 -0.008
8 8 4px -0.00303 0.01077 -0.001 0.000 -0.011
8 9 4Pdxy 0.01129 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01207 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01271 0.00244 0.000 -0.000 0.002
8 Total 7.03110 0.07795 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.001 6.003
====================================
Begin CG opt. move = 196
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.450492 0.000000 0.000000
-3.225246 5.586290 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.450492 6.450492 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.0097
<dSpData1D:S at geom step 196
<sparsity:sparsity for geom step 196
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 197
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 196
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00349 } 6.00349
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1451.025 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.204069 -3933.202489 -3933.202489 0.000254 -4.706970 0.002237
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
scf: 2 -3933.202427 -3933.202474 -3933.202474 0.000289 -4.707594 0.012159
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
scf: 3 -3933.202505 -3933.202489 -3933.202489 0.000266 -4.706999 0.000292
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
scf: 4 -3933.202489 -3933.202489 -3933.202489 0.000004 -4.707005 0.000110
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
scf: 5 -3933.202489 -3933.202489 -3933.202489 0.000007 -4.707017 0.000057
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
scf: 6 -3933.202489 -3933.202489 -3933.202489 0.000001 -4.707020 0.000031
spin moment: {S} , |S| = { -0.00100 -0.00051 6.00344 } 6.00344
scf: 7 -3933.202489 -3933.202489 -3933.202489 0.000002 -4.707024 0.000025
spin moment: {S} , |S| = { -0.00100 -0.00050 6.00344 } 6.00344
scf: 8 -3933.202489 -3933.202489 -3933.202489 0.000002 -4.707026 0.000008
spin moment: {S} , |S| = { -0.00100 -0.00050 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000016555
max |H_out - H_in| (eV) : 0.0000076190
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00100 -0.00050 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 0.002947 -0.000229 -0.010067
2 -0.002517 -0.004531 -0.003843
3 -0.000127 -0.000454 0.002052
4 0.000016 0.002195 0.003371
5 0.000966 -0.000779 0.000324
6 0.001056 -0.001336 0.001500
7 0.000410 -0.001880 0.002767
8 0.000657 0.003589 0.003118
----------------------------------------
Tot 0.003407 -0.003425 -0.000778
----------------------------------------
Max 0.010067
Res 0.002983 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.010067 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.01 -0.06 0.00 -0.00 0.06
(Free)E + p*V (eV/cell) -3933.1816
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000028 0.000036 -0.000002
0.000036 0.000008 0.000000
-0.000002 0.000000 -0.000038
siesta: Pressure (static): 0.03094896 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000028 0.000036 -0.000002
0.000036 0.000008 0.000000
-0.000002 0.000000 -0.000038
siesta: Pressure (total): 0.03094896 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26171 0.03220 -0.000 -0.000 0.032
1 2 4s 0.84859 0.04254 -0.000 -0.000 0.043
1 3 4py 0.21170 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21822 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21174 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11936 0.68331 0.008 -0.000 0.683
1 7 3dyz 1.01981 0.40951 -0.009 -0.000 0.409
1 8 3dz2 1.19373 0.93766 -0.000 -0.000 0.938
1 9 3dxz 1.01982 0.40939 0.009 -0.000 0.409
1 10 3dx2-y2 1.11942 0.68348 -0.008 -0.000 0.683
1 11 3dxy -0.15816 0.01826 -0.004 0.000 -0.018
1 12 3dyz -0.18221 0.00559 0.004 0.000 0.004
1 13 3dz2 -0.11369 0.02350 0.000 -0.000 -0.024
1 14 3dxz -0.18226 0.00558 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15817 0.01830 0.004 -0.000 -0.018
1 Total 5.90619 3.23638 -0.001 -0.000 3.236
2 1 4s -0.26184 0.03220 -0.000 -0.000 0.032
2 2 4s 0.84877 0.04252 -0.000 -0.000 0.043
2 3 4py 0.21165 0.03212 -0.000 -0.000 0.032
2 4 4pz 0.21822 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21176 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11931 0.68322 0.008 -0.000 0.683
2 7 3dyz 1.01978 0.40949 -0.009 -0.000 0.409
2 8 3dz2 1.19382 0.93768 -0.000 -0.000 0.938
2 9 3dxz 1.01989 0.40933 0.009 -0.000 0.409
2 10 3dx2-y2 1.11952 0.68357 -0.008 -0.000 0.684
2 11 3dxy -0.15813 0.01824 -0.004 -0.000 -0.018
2 12 3dyz -0.18212 0.00560 0.004 -0.000 0.004
2 13 3dz2 -0.11376 0.02355 0.000 0.000 -0.024
2 14 3dxz -0.18237 0.00557 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15824 0.01835 0.004 0.000 -0.018
2 Total 5.90626 3.23621 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81246 6.47259 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87175 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00499 -0.000 0.000 0.005
3 3 4py 1.70699 0.00473 0.000 0.004 0.003
3 4 4pz 1.69913 0.02209 0.003 -0.004 -0.022
3 5 4px 1.50009 0.05085 -0.002 -0.000 -0.051
3 6 4py 0.03363 0.00686 0.000 -0.001 -0.007
3 7 4pz 0.01445 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10737 0.00110 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00264 -0.000 0.000 0.003
3 Total 7.03133 0.07835 0.000 -0.000 -0.078
4 1 4s 1.87180 0.01134 0.000 0.000 -0.011
4 2 4s 0.04350 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70724 0.00479 0.000 -0.004 0.003
4 4 4pz 1.69877 0.02222 0.003 0.004 -0.022
4 5 4px 1.50024 0.05079 -0.002 0.000 -0.051
4 6 4py 0.03356 0.00687 0.000 0.001 -0.007
4 7 4pz 0.01454 0.00777 -0.001 -0.001 -0.008
4 8 4px 0.10735 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
4 Total 7.03140 0.07834 0.000 0.000 -0.078
5 1 4s 1.87172 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04354 0.00499 0.000 -0.000 0.005
5 3 4py 1.39637 0.07757 0.000 0.000 -0.078
5 4 4pz 1.69910 0.02198 -0.005 -0.000 -0.021
5 5 4px 1.81016 0.02984 0.004 -0.000 0.030
5 6 4py 0.14441 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01453 0.00780 0.001 0.000 -0.008
5 8 4px -0.00314 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01271 0.00243 0.000 -0.000 0.002
5 Total 7.03111 0.07828 -0.001 0.000 -0.078
6 1 4s 1.87175 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04352 0.00500 -0.000 0.000 0.005
6 3 4py 1.70654 0.00471 0.000 0.004 0.003
6 4 4pz 1.69960 0.02185 0.003 -0.004 -0.021
6 5 4px 1.49975 0.05087 -0.002 -0.000 -0.051
6 6 4py 0.03381 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01440 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10757 0.00110 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
6 Total 7.03134 0.07817 0.000 -0.000 -0.078
7 1 4s 1.87174 0.01135 0.000 0.000 -0.011
7 2 4s 0.04352 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70662 0.00477 0.000 -0.004 0.003
7 4 4pz 1.69924 0.02188 0.003 0.004 -0.021
7 5 4px 1.49961 0.05075 -0.002 0.000 -0.051
7 6 4py 0.03381 0.00689 0.000 0.001 -0.007
7 7 4pz 0.01455 0.00781 -0.001 -0.001 -0.008
7 8 4px 0.10773 0.00106 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01164 0.00265 -0.000 -0.000 0.003
7 Total 7.03125 0.07803 0.000 0.000 -0.078
8 1 4s 1.87170 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04354 0.00500 0.000 -0.000 0.005
8 3 4py 1.39587 0.07748 0.000 0.000 -0.077
8 4 4pz 1.69929 0.02180 -0.005 -0.000 -0.021
8 5 4px 1.80992 0.02988 0.004 -0.000 0.030
8 6 4py 0.14480 0.00482 -0.000 -0.000 0.005
8 7 4pz 0.01459 0.00781 0.001 0.000 -0.008
8 8 4px -0.00304 0.01076 -0.001 0.000 -0.011
8 9 4Pdxy 0.01129 0.00273 -0.000 -0.000 0.003
8 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00862 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01271 0.00244 0.000 -0.000 0.002
8 Total 7.03112 0.07799 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.001 6.003
cgvc: Finished line minimization 33. Mean atomic displacement = 0.0018
====================================
Begin CG opt. move = 197
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.450133 0.000000 0.000000
-3.225066 5.585979 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.450133 6.450133 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1080.8894
<dSpData1D:S at geom step 197
<sparsity:sparsity for geom step 197
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 198
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 197
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00339 } 6.00339
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1451.187 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201199 -3933.202488 -3933.202488 0.000431 -4.706822 0.009647
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
scf: 2 -3933.201883 -3933.202297 -3933.202297 0.000868 -4.706747 0.039391
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
scf: 3 -3933.202513 -3933.202498 -3933.202498 0.000711 -4.706790 0.000592
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
scf: 4 -3933.202498 -3933.202498 -3933.202498 0.000013 -4.706783 0.000342
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
scf: 5 -3933.202498 -3933.202498 -3933.202498 0.000015 -4.706772 0.000117
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
scf: 6 -3933.202498 -3933.202498 -3933.202498 0.000006 -4.706768 0.000050
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
scf: 7 -3933.202498 -3933.202498 -3933.202498 0.000002 -4.706766 0.000040
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
scf: 8 -3933.202498 -3933.202498 -3933.202498 0.000002 -4.706764 0.000014
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
scf: 9 -3933.202498 -3933.202498 -3933.202498 0.000001 -4.706764 0.000022
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
scf: 10 -3933.202498 -3933.202498 -3933.202498 0.000001 -4.706764 0.000003
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000005013
max |H_out - H_in| (eV) : 0.0000033488
SCF cycle converged after 10 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 0.000167 0.002202 0.004816
2 -0.001701 -0.003359 0.003184
3 0.000174 -0.001280 -0.001545
4 0.002425 0.000629 0.001214
5 0.000055 -0.000525 -0.000851
6 -0.000812 -0.001679 0.000608
7 0.002716 -0.002387 0.000079
8 -0.000818 0.003702 -0.000385
----------------------------------------
Tot 0.002206 -0.002696 0.007119
----------------------------------------
Max 0.004816
Res 0.002007 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.004816 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.01 -0.06 -0.00 0.00 0.06
(Free)E + p*V (eV/cell) -3933.1791
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000033 0.000035 0.000002
0.000035 0.000006 -0.000001
0.000002 -0.000001 -0.000038
siesta: Pressure (static): 0.03474001 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000033 0.000035 0.000002
0.000035 0.000006 -0.000001
0.000002 -0.000001 -0.000038
siesta: Pressure (total): 0.03474001 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26167 0.03221 -0.000 -0.000 0.032
1 2 4s 0.84850 0.04254 -0.000 -0.000 0.043
1 3 4py 0.21171 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21824 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21174 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11936 0.68337 0.008 -0.000 0.683
1 7 3dyz 1.01979 0.40950 -0.009 -0.000 0.409
1 8 3dz2 1.19369 0.93766 -0.000 -0.000 0.938
1 9 3dxz 1.01982 0.40943 0.009 -0.000 0.409
1 10 3dx2-y2 1.11940 0.68349 -0.008 -0.000 0.683
1 11 3dxy -0.15814 0.01825 -0.004 0.000 -0.018
1 12 3dyz -0.18222 0.00558 0.004 0.000 0.004
1 13 3dz2 -0.11365 0.02348 0.000 -0.000 -0.023
1 14 3dxz -0.18226 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15817 0.01831 0.004 -0.000 -0.018
1 Total 5.90614 3.23652 -0.001 -0.000 3.237
2 1 4s -0.26210 0.03221 -0.000 -0.000 0.032
2 2 4s 0.84910 0.04248 -0.000 -0.000 0.042
2 3 4py 0.21165 0.03212 -0.000 -0.000 0.032
2 4 4pz 0.21822 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21171 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11940 0.68331 0.008 -0.000 0.683
2 7 3dyz 1.01984 0.40941 -0.009 -0.000 0.409
2 8 3dz2 1.19399 0.93772 -0.000 -0.000 0.938
2 9 3dxz 1.01987 0.40926 0.009 -0.000 0.409
2 10 3dx2-y2 1.11956 0.68354 -0.008 -0.000 0.683
2 11 3dxy -0.15819 0.01830 -0.004 -0.000 -0.018
2 12 3dyz -0.18222 0.00558 0.004 -0.000 0.004
2 13 3dz2 -0.11389 0.02363 0.000 0.000 -0.024
2 14 3dxz -0.18232 0.00558 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15826 0.01837 0.004 0.000 -0.018
2 Total 5.90637 3.23595 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81251 6.47246 -0.001 -0.001 6.472
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87171 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04354 0.00499 -0.000 0.000 0.005
3 3 4py 1.70670 0.00475 0.000 0.004 0.003
3 4 4pz 1.69918 0.02196 0.003 -0.004 -0.021
3 5 4px 1.49966 0.05080 -0.002 -0.000 -0.051
3 6 4py 0.03377 0.00688 0.000 -0.001 -0.007
3 7 4pz 0.01452 0.00780 -0.001 0.001 -0.008
3 8 4px 0.10762 0.00107 0.000 -0.000 0.001
3 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01165 0.00265 -0.000 0.000 0.003
3 Total 7.03115 0.07819 0.000 -0.000 -0.078
4 1 4s 1.87178 0.01134 0.000 0.000 -0.011
4 2 4s 0.04350 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70705 0.00476 0.000 -0.004 0.003
4 4 4pz 1.69901 0.02209 0.003 0.004 -0.022
4 5 4px 1.50004 0.05074 -0.002 0.000 -0.051
4 6 4py 0.03361 0.00687 0.000 0.001 -0.007
4 7 4pz 0.01451 0.00778 -0.001 -0.001 -0.008
4 8 4px 0.10747 0.00107 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
4 Total 7.03138 0.07823 0.000 0.000 -0.078
5 1 4s 1.87172 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00499 0.000 -0.000 0.005
5 3 4py 1.39622 0.07750 0.000 0.000 -0.077
5 4 4pz 1.69912 0.02189 -0.005 -0.000 -0.021
5 5 4px 1.81009 0.02987 0.004 -0.000 0.030
5 6 4py 0.14454 0.00483 -0.000 -0.000 0.005
5 7 4pz 0.01457 0.00781 0.001 0.000 -0.008
5 8 4px -0.00311 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01271 0.00243 0.000 -0.000 0.002
5 Total 7.03113 0.07811 -0.001 0.000 -0.078
6 1 4s 1.87174 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70666 0.00470 0.000 0.004 0.003
6 4 4pz 1.69944 0.02190 0.003 -0.004 -0.021
6 5 4px 1.49983 0.05085 -0.002 -0.000 -0.051
6 6 4py 0.03374 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01442 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10752 0.00109 0.000 -0.000 0.001
6 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
6 Total 7.03128 0.07822 0.000 -0.000 -0.078
7 1 4s 1.87177 0.01135 0.000 0.000 -0.011
7 2 4s 0.04351 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70674 0.00475 0.000 -0.004 0.003
7 4 4pz 1.69915 0.02199 0.003 0.004 -0.021
7 5 4px 1.50002 0.05077 -0.002 0.000 -0.051
7 6 4py 0.03374 0.00689 0.000 0.001 -0.007
7 7 4pz 0.01450 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10749 0.00109 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01164 0.00265 -0.000 -0.000 0.003
7 Total 7.03133 0.07816 0.000 0.000 -0.078
8 1 4s 1.87176 0.01134 -0.000 0.000 -0.011
8 2 4s 0.04352 0.00499 0.000 -0.000 0.005
8 3 4py 1.39631 0.07752 0.000 0.000 -0.078
8 4 4pz 1.69913 0.02192 -0.005 0.000 -0.021
8 5 4px 1.81014 0.02988 0.004 -0.000 0.030
8 6 4py 0.14452 0.00484 -0.000 -0.000 0.005
8 7 4pz 0.01456 0.00780 0.001 0.000 -0.008
8 8 4px -0.00313 0.01076 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00243 0.000 -0.000 0.002
8 Total 7.03123 0.07813 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.000 6.003
====================================
Begin CG opt. move = 198
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.450175 0.000000 0.000000
-3.225088 5.586016 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.450175 6.450175 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1080.9035
<dSpData1D:S at geom step 198
<sparsity:sparsity for geom step 198
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 199
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 198
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1451.168 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202646 -3933.202497 -3933.202497 0.000051 -4.706728 0.001133
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
scf: 2 -3933.202486 -3933.202495 -3933.202495 0.000102 -4.706743 0.004628
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
scf: 3 -3933.202500 -3933.202498 -3933.202498 0.000084 -4.706731 0.000073
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
scf: 4 -3933.202498 -3933.202498 -3933.202498 0.000001 -4.706732 0.000040
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
scf: 5 -3933.202498 -3933.202498 -3933.202498 0.000002 -4.706733 0.000014
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
scf: 6 -3933.202498 -3933.202498 -3933.202498 0.000001 -4.706734 0.000006
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007223
max |H_out - H_in| (eV) : 0.0000057922
SCF cycle converged after 6 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 0.000582 0.001855 0.003051
2 -0.001777 -0.003527 0.002372
3 0.000139 -0.001183 -0.001122
4 0.002141 0.000814 0.001468
5 0.000162 -0.000555 -0.000714
6 -0.000592 -0.001639 0.000712
7 0.002444 -0.002327 0.000394
8 -0.000647 0.003687 0.000027
----------------------------------------
Tot 0.002452 -0.002875 0.006187
----------------------------------------
Max 0.003687
Res 0.001760 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.003687 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.05 0.01 -0.06 -0.00 0.00 0.06
(Free)E + p*V (eV/cell) -3933.1794
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000033 0.000035 0.000001
0.000035 0.000006 -0.000001
0.000001 -0.000001 -0.000038
siesta: Pressure (static): 0.03425444 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000033 0.000035 0.000001
0.000035 0.000006 -0.000001
0.000001 -0.000001 -0.000038
siesta: Pressure (total): 0.03425444 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26167 0.03221 -0.000 -0.000 0.032
1 2 4s 0.84851 0.04254 -0.000 -0.000 0.043
1 3 4py 0.21171 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21824 0.02614 -0.000 -0.000 0.026
1 5 4px 0.21174 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11936 0.68337 0.008 -0.000 0.683
1 7 3dyz 1.01979 0.40950 -0.009 -0.000 0.409
1 8 3dz2 1.19369 0.93766 -0.000 -0.000 0.938
1 9 3dxz 1.01982 0.40943 0.009 -0.000 0.409
1 10 3dx2-y2 1.11940 0.68349 -0.008 -0.000 0.683
1 11 3dxy -0.15815 0.01825 -0.004 0.000 -0.018
1 12 3dyz -0.18222 0.00558 0.004 0.000 0.004
1 13 3dz2 -0.11365 0.02349 0.000 -0.000 -0.023
1 14 3dxz -0.18226 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15817 0.01831 0.004 -0.000 -0.018
1 Total 5.90614 3.23650 -0.001 -0.000 3.237
2 1 4s -0.26207 0.03221 -0.000 -0.000 0.032
2 2 4s 0.84906 0.04248 -0.000 -0.000 0.042
2 3 4py 0.21165 0.03212 -0.000 -0.000 0.032
2 4 4pz 0.21822 0.02612 -0.000 -0.000 0.026
2 5 4px 0.21171 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11939 0.68330 0.008 -0.000 0.683
2 7 3dyz 1.01983 0.40942 -0.009 -0.000 0.409
2 8 3dz2 1.19397 0.93772 -0.000 -0.000 0.938
2 9 3dxz 1.01988 0.40927 0.009 -0.000 0.409
2 10 3dx2-y2 1.11955 0.68354 -0.008 -0.000 0.683
2 11 3dxy -0.15818 0.01830 -0.004 -0.000 -0.018
2 12 3dyz -0.18221 0.00559 0.004 -0.000 0.004
2 13 3dz2 -0.11388 0.02362 0.000 0.000 -0.024
2 14 3dxz -0.18232 0.00558 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15826 0.01837 0.004 0.000 -0.018
2 Total 5.90636 3.23597 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81250 6.47247 -0.001 -0.001 6.472
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87171 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04354 0.00499 -0.000 0.000 0.005
3 3 4py 1.70673 0.00475 0.000 0.004 0.003
3 4 4pz 1.69918 0.02198 0.003 -0.004 -0.021
3 5 4px 1.49971 0.05080 -0.002 -0.000 -0.051
3 6 4py 0.03375 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01451 0.00780 -0.001 0.001 -0.008
3 8 4px 0.10759 0.00107 0.000 -0.000 0.001
3 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00265 -0.000 0.000 0.003
3 Total 7.03117 0.07821 0.000 -0.000 -0.078
4 1 4s 1.87178 0.01134 0.000 0.000 -0.011
4 2 4s 0.04350 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70707 0.00476 0.000 -0.004 0.003
4 4 4pz 1.69898 0.02210 0.003 0.004 -0.022
4 5 4px 1.50006 0.05075 -0.002 0.000 -0.051
4 6 4py 0.03360 0.00687 0.000 0.001 -0.007
4 7 4pz 0.01451 0.00778 -0.001 -0.001 -0.008
4 8 4px 0.10746 0.00107 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
4 Total 7.03138 0.07824 0.000 0.000 -0.078
5 1 4s 1.87172 0.01134 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00499 0.000 -0.000 0.005
5 3 4py 1.39623 0.07751 0.000 0.000 -0.078
5 4 4pz 1.69912 0.02190 -0.005 -0.000 -0.021
5 5 4px 1.81010 0.02986 0.004 -0.000 0.030
5 6 4py 0.14453 0.00483 -0.000 -0.000 0.005
5 7 4pz 0.01457 0.00781 0.001 0.000 -0.008
5 8 4px -0.00312 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01129 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01271 0.00243 0.000 -0.000 0.002
5 Total 7.03113 0.07813 -0.001 0.000 -0.078
6 1 4s 1.87174 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70664 0.00470 0.000 0.004 0.003
6 4 4pz 1.69946 0.02189 0.003 -0.004 -0.021
6 5 4px 1.49982 0.05085 -0.002 -0.000 -0.051
6 6 4py 0.03374 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01442 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10753 0.00109 0.000 -0.000 0.001
6 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
6 Total 7.03129 0.07822 0.000 -0.000 -0.078
7 1 4s 1.87177 0.01135 0.000 0.000 -0.011
7 2 4s 0.04351 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70673 0.00476 0.000 -0.004 0.003
7 4 4pz 1.69916 0.02197 0.003 0.004 -0.021
7 5 4px 1.49997 0.05077 -0.002 0.000 -0.051
7 6 4py 0.03375 0.00689 0.000 0.001 -0.007
7 7 4pz 0.01451 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10752 0.00108 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01164 0.00265 -0.000 -0.000 0.003
7 Total 7.03132 0.07814 0.000 0.000 -0.078
8 1 4s 1.87175 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04353 0.00499 0.000 -0.000 0.005
8 3 4py 1.39626 0.07752 0.000 0.000 -0.078
8 4 4pz 1.69915 0.02191 -0.005 0.000 -0.021
8 5 4px 1.81012 0.02988 0.004 -0.000 0.030
8 6 4py 0.14456 0.00484 -0.000 -0.000 0.005
8 7 4pz 0.01457 0.00780 0.001 0.000 -0.008
8 8 4px -0.00312 0.01076 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00249 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00243 0.000 -0.000 0.002
8 Total 7.03122 0.07811 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.000 6.003
cgvc: Finished line minimization 34. Mean atomic displacement = 0.0016
====================================
Begin CG opt. move = 199
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.450503 0.000000 0.000000
-3.225252 5.586300 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.450503 6.450503 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.0135
<dSpData1D:S at geom step 199
<sparsity:sparsity for geom step 199
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 200
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 199
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00099 -0.00050 6.00353 } 6.00353
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1451.020 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.205430 -3933.202503 -3933.202503 0.000366 -4.707599 0.002582
spin moment: {S} , |S| = { -0.00098 -0.00050 6.00344 } 6.00344
scf: 2 -3933.202443 -3933.202485 -3933.202485 0.000423 -4.707609 0.016427
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
scf: 3 -3933.202507 -3933.202504 -3933.202504 0.000378 -4.707605 0.000453
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
scf: 4 -3933.202504 -3933.202504 -3933.202504 0.000009 -4.707613 0.000141
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
scf: 5 -3933.202504 -3933.202504 -3933.202504 0.000005 -4.707620 0.000089
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
scf: 6 -3933.202504 -3933.202504 -3933.202504 0.000006 -4.707634 0.000057
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
scf: 7 -3933.202504 -3933.202504 -3933.202504 0.000003 -4.707638 0.000022
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
scf: 8 -3933.202504 -3933.202504 -3933.202504 0.000001 -4.707639 0.000015
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
scf: 9 -3933.202504 -3933.202504 -3933.202504 0.000001 -4.707638 0.000003
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000008226
max |H_out - H_in| (eV) : 0.0000033748
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 -0.000702 0.001476 0.000997
2 0.000871 -0.000004 -0.000938
3 -0.000572 -0.000159 -0.000107
4 0.001135 -0.000355 0.001979
5 0.001487 -0.000610 0.001828
6 -0.000720 -0.001148 0.000963
7 -0.000074 -0.000079 -0.000703
8 -0.000551 -0.000310 -0.001283
----------------------------------------
Tot 0.000873 -0.001189 0.002737
----------------------------------------
Max 0.001979
Res 0.000963 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.001979 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.03 -0.05 0.00 0.01 0.06
(Free)E + p*V (eV/cell) -3933.1897
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000026 0.000036 0.000004
0.000036 0.000020 0.000000
0.000004 0.000000 -0.000029
siesta: Pressure (static): 0.01903330 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000026 0.000036 0.000004
0.000036 0.000020 0.000000
0.000004 0.000000 -0.000029
siesta: Pressure (total): 0.01903330 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26183 0.03222 -0.000 -0.000 0.032
1 2 4s 0.84864 0.04253 -0.000 -0.000 0.043
1 3 4py 0.21173 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21823 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21171 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11934 0.68338 0.008 -0.000 0.683
1 7 3dyz 1.01981 0.40947 -0.009 -0.000 0.409
1 8 3dz2 1.19367 0.93764 -0.000 -0.000 0.938
1 9 3dxz 1.01981 0.40944 0.009 -0.000 0.409
1 10 3dx2-y2 1.11933 0.68344 -0.008 -0.000 0.683
1 11 3dxy -0.15811 0.01823 -0.004 0.000 -0.018
1 12 3dyz -0.18224 0.00559 0.004 0.000 0.004
1 13 3dz2 -0.11364 0.02347 0.000 -0.000 -0.023
1 14 3dxz -0.18225 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15813 0.01828 0.004 0.000 -0.018
1 Total 5.90608 3.23649 -0.001 -0.000 3.236
2 1 4s -0.26192 0.03222 -0.000 -0.000 0.032
2 2 4s 0.84875 0.04252 -0.000 -0.000 0.043
2 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21823 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21170 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11935 0.68339 0.008 -0.000 0.683
2 7 3dyz 1.01985 0.40947 -0.009 -0.000 0.409
2 8 3dz2 1.19373 0.93765 -0.000 -0.000 0.938
2 9 3dxz 1.01979 0.40939 0.009 -0.000 0.409
2 10 3dx2-y2 1.11936 0.68342 -0.008 -0.000 0.683
2 11 3dxy -0.15814 0.01826 -0.004 0.000 -0.018
2 12 3dyz -0.18228 0.00558 0.004 0.000 0.004
2 13 3dz2 -0.11368 0.02349 0.000 0.000 -0.023
2 14 3dxz -0.18221 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15813 0.01827 0.004 0.000 -0.018
2 Total 5.90612 3.23638 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81220 6.47287 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87174 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00500 -0.000 0.000 0.005
3 3 4py 1.70668 0.00474 0.000 0.004 0.003
3 4 4pz 1.69918 0.02197 0.003 -0.004 -0.021
3 5 4px 1.49972 0.05084 -0.002 -0.000 -0.051
3 6 4py 0.03377 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01452 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10761 0.00108 0.000 -0.000 0.001
3 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00265 -0.000 0.000 0.003
3 Total 7.03119 0.07825 0.000 -0.000 -0.078
4 1 4s 1.87179 0.01135 0.000 0.000 -0.011
4 2 4s 0.04351 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70701 0.00474 0.000 -0.004 0.003
4 4 4pz 1.69913 0.02206 0.003 0.004 -0.021
4 5 4px 1.50003 0.05081 -0.002 0.000 -0.051
4 6 4py 0.03362 0.00686 0.000 0.001 -0.007
4 7 4pz 0.01448 0.00778 -0.001 -0.001 -0.008
4 8 4px 0.10746 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
4 Total 7.03141 0.07827 0.000 0.000 -0.078
5 1 4s 1.87178 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04351 0.00499 0.000 -0.000 0.005
5 3 4py 1.39649 0.07758 0.000 0.000 -0.078
5 4 4pz 1.69920 0.02200 -0.005 0.000 -0.021
5 5 4px 1.81030 0.02983 0.004 -0.000 0.030
5 6 4py 0.14438 0.00487 -0.000 -0.000 0.005
5 7 4pz 0.01448 0.00779 0.001 0.000 -0.008
5 8 4px -0.00321 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01270 0.00243 0.000 -0.000 0.002
5 Total 7.03133 0.07828 -0.001 0.000 -0.078
6 1 4s 1.87173 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70663 0.00471 0.000 0.004 0.003
6 4 4pz 1.69934 0.02190 0.003 -0.004 -0.021
6 5 4px 1.49962 0.05084 -0.002 -0.000 -0.051
6 6 4py 0.03377 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01449 0.00780 -0.001 0.001 -0.008
6 8 4px 0.10766 0.00108 0.000 -0.000 0.001
6 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01164 0.00265 -0.000 0.000 0.003
6 Total 7.03119 0.07821 0.000 -0.000 -0.078
7 1 4s 1.87177 0.01135 0.000 0.000 -0.011
7 2 4s 0.04351 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70686 0.00475 0.000 -0.004 0.003
7 4 4pz 1.69916 0.02202 0.003 0.004 -0.021
7 5 4px 1.49989 0.05080 -0.002 0.000 -0.051
7 6 4py 0.03370 0.00687 0.000 0.001 -0.007
7 7 4pz 0.01450 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10754 0.00108 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
7 Total 7.03134 0.07822 0.000 0.000 -0.078
8 1 4s 1.87178 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04351 0.00500 0.000 -0.000 0.005
8 3 4py 1.39638 0.07756 0.000 0.000 -0.078
8 4 4pz 1.69919 0.02198 -0.005 0.000 -0.021
8 5 4px 1.81030 0.02986 0.004 -0.000 0.030
8 6 4py 0.14446 0.00486 -0.000 -0.000 0.005
8 7 4pz 0.01451 0.00779 0.001 -0.000 -0.008
8 8 4px -0.00320 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03134 0.07822 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.000 6.003
====================================
Begin CG opt. move = 200
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.450867 0.000000 0.000000
-3.225434 5.586615 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.450867 6.450867 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.1355
<dSpData1D:S at geom step 200
<sparsity:sparsity for geom step 200
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 201
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 200
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00355 } 6.00355
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.856 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.205736 -3933.202495 -3933.202495 0.000406 -4.708429 0.002860
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00345 } 6.00345
scf: 2 -3933.202421 -3933.202473 -3933.202473 0.000471 -4.708490 0.018199
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00345 } 6.00345
scf: 3 -3933.202501 -3933.202496 -3933.202496 0.000421 -4.708448 0.000503
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00345 } 6.00345
scf: 4 -3933.202496 -3933.202496 -3933.202496 0.000010 -4.708461 0.000156
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00345 } 6.00345
scf: 5 -3933.202496 -3933.202496 -3933.202496 0.000006 -4.708469 0.000099
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00345 } 6.00345
scf: 6 -3933.202496 -3933.202496 -3933.202496 0.000006 -4.708483 0.000062
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00345 } 6.00345
scf: 7 -3933.202496 -3933.202496 -3933.202496 0.000003 -4.708487 0.000024
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00345 } 6.00345
scf: 8 -3933.202496 -3933.202496 -3933.202496 0.000001 -4.708488 0.000016
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00345 } 6.00345
scf: 9 -3933.202496 -3933.202496 -3933.202496 0.000001 -4.708487 0.000004
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00345 } 6.00345
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000008600
max |H_out - H_in| (eV) : 0.0000037547
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00345 } 6.00345
siesta: Atomic forces (eV/Ang):
1 -0.002046 0.000979 -0.001359
2 0.003394 0.004000 -0.004494
3 -0.001363 0.000979 0.001021
4 0.000020 -0.001645 0.002546
5 0.002955 -0.000670 0.004640
6 -0.000861 -0.000603 0.001238
7 -0.002868 0.002418 -0.001921
8 -0.000441 -0.004741 -0.002729
----------------------------------------
Tot -0.001211 0.000717 -0.001057
----------------------------------------
Max 0.004741
Res 0.002492 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.004741 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.06 -0.03 0.00 0.01 0.06
(Free)E + p*V (eV/cell) -3933.2006
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000020 0.000037 0.000008
0.000037 0.000035 0.000002
0.000008 0.000002 -0.000020
siesta: Pressure (static): 0.00275051 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000020 0.000037 0.000008
0.000037 0.000035 0.000002
0.000008 0.000002 -0.000020
siesta: Pressure (total): 0.00275051 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26201 0.03222 -0.000 -0.000 0.032
1 2 4s 0.84879 0.04252 -0.000 -0.000 0.043
1 3 4py 0.21174 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21823 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21169 0.03212 0.000 -0.000 0.032
1 6 3dxy 1.11931 0.68340 0.008 -0.000 0.683
1 7 3dyz 1.01982 0.40943 -0.009 -0.000 0.409
1 8 3dz2 1.19365 0.93761 -0.000 -0.000 0.938
1 9 3dxz 1.01979 0.40945 0.009 -0.000 0.409
1 10 3dx2-y2 1.11926 0.68337 -0.008 -0.000 0.683
1 11 3dxy -0.15806 0.01820 -0.004 -0.000 -0.018
1 12 3dyz -0.18226 0.00559 0.004 0.000 0.004
1 13 3dz2 -0.11362 0.02344 0.000 -0.000 -0.023
1 14 3dxz -0.18223 0.00560 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15809 0.01825 0.004 0.000 -0.018
1 Total 5.90601 3.23648 -0.001 -0.000 3.236
2 1 4s -0.26175 0.03222 -0.000 -0.000 0.032
2 2 4s 0.84842 0.04256 -0.000 -0.000 0.043
2 3 4py 0.21180 0.03214 -0.000 -0.000 0.032
2 4 4pz 0.21824 0.02614 -0.000 -0.000 0.026
2 5 4px 0.21168 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11930 0.68349 0.008 -0.000 0.683
2 7 3dyz 1.01986 0.40952 -0.009 -0.000 0.409
2 8 3dz2 1.19347 0.93757 -0.000 -0.000 0.938
2 9 3dxz 1.01969 0.40952 0.009 -0.000 0.409
2 10 3dx2-y2 1.11915 0.68329 -0.008 -0.000 0.683
2 11 3dxy -0.15809 0.01821 -0.004 0.000 -0.018
2 12 3dyz -0.18237 0.00558 0.004 0.000 0.004
2 13 3dz2 -0.11347 0.02335 0.000 0.000 -0.023
2 14 3dxz -0.18208 0.00562 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15799 0.01817 0.004 0.000 -0.018
2 Total 5.90586 3.23684 -0.001 -0.000 3.237
----------------------------------------------------------------
Total 11.81187 6.47332 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87177 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00500 -0.000 0.000 0.005
3 3 4py 1.70663 0.00472 0.000 0.004 0.003
3 4 4pz 1.69919 0.02197 0.003 -0.004 -0.021
3 5 4px 1.49974 0.05088 -0.002 -0.000 -0.051
3 6 4py 0.03380 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01453 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10762 0.00110 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03121 0.07829 0.000 -0.000 -0.078
4 1 4s 1.87180 0.01135 0.000 0.000 -0.011
4 2 4s 0.04351 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70694 0.00472 0.000 -0.004 0.003
4 4 4pz 1.69930 0.02200 0.003 0.004 -0.021
4 5 4px 1.49998 0.05088 -0.002 0.000 -0.051
4 6 4py 0.03364 0.00685 0.000 0.001 -0.007
4 7 4pz 0.01443 0.00778 -0.001 -0.001 -0.008
4 8 4px 0.10747 0.00111 0.000 0.000 0.001
4 9 4Pdxy 0.01233 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01204 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01162 0.00264 -0.000 -0.000 0.003
4 Total 7.03144 0.07830 0.000 0.000 -0.078
5 1 4s 1.87186 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04349 0.00500 0.000 -0.000 0.005
5 3 4py 1.39677 0.07766 0.000 0.000 -0.078
5 4 4pz 1.69929 0.02210 -0.005 0.000 -0.022
5 5 4px 1.81051 0.02979 0.004 -0.000 0.029
5 6 4py 0.14422 0.00491 -0.000 -0.000 0.005
5 7 4pz 0.01439 0.00776 0.001 0.000 -0.008
5 8 4px -0.00331 0.01073 -0.001 0.000 -0.011
5 9 4Pdxy 0.01127 0.00271 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01204 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01268 0.00242 0.000 -0.000 0.002
5 Total 7.03156 0.07845 -0.001 0.000 -0.078
6 1 4s 1.87172 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04354 0.00499 -0.000 0.000 0.005
6 3 4py 1.70661 0.00473 0.000 0.004 0.003
6 4 4pz 1.69921 0.02190 0.003 -0.004 -0.021
6 5 4px 1.49940 0.05083 -0.002 -0.000 -0.051
6 6 4py 0.03379 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01457 0.00781 -0.001 0.001 -0.008
6 8 4px 0.10780 0.00106 0.000 -0.000 0.001
6 9 4Pdxy 0.01235 0.00251 -0.000 0.000 0.003
6 10 4Pdyz 0.00891 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01206 0.00249 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01164 0.00265 -0.000 0.000 0.003
6 Total 7.03109 0.07821 0.000 -0.000 -0.078
7 1 4s 1.87178 0.01135 0.000 0.000 -0.011
7 2 4s 0.04352 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70700 0.00474 0.000 -0.004 0.003
7 4 4pz 1.69916 0.02206 0.003 0.004 -0.021
7 5 4px 1.49981 0.05084 -0.002 0.000 -0.051
7 6 4py 0.03366 0.00686 0.000 0.001 -0.007
7 7 4pz 0.01449 0.00778 -0.001 -0.001 -0.008
7 8 4px 0.10756 0.00108 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.002
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01162 0.00265 -0.000 -0.000 0.003
7 Total 7.03137 0.07831 0.000 0.000 -0.078
8 1 4s 1.87181 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04350 0.00500 0.000 -0.000 0.005
8 3 4py 1.39652 0.07760 0.000 0.000 -0.078
8 4 4pz 1.69925 0.02206 -0.005 0.000 -0.021
8 5 4px 1.81050 0.02983 0.004 -0.000 0.030
8 6 4py 0.14436 0.00488 -0.000 0.000 0.005
8 7 4pz 0.01444 0.00778 0.001 -0.000 -0.008
8 8 4px -0.00329 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01127 0.00271 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00860 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01268 0.00243 0.000 -0.000 0.002
8 Total 7.03147 0.07834 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00345 -0.001 -0.000 6.003
====================================
Begin CG opt. move = 201
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.450539 0.000000 0.000000
-3.225269 5.586330 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.450539 6.450539 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.0253
<dSpData1D:S at geom step 201
<sparsity:sparsity for geom step 201
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 202
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 201
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00335 } 6.00335
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1451.004 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.199572 -3933.202503 -3933.202503 0.000367 -4.707697 0.002572
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
scf: 2 -3933.202447 -3933.202485 -3933.202485 0.000427 -4.707643 0.016442
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
scf: 3 -3933.202504 -3933.202504 -3933.202504 0.000382 -4.707679 0.000453
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
scf: 4 -3933.202504 -3933.202504 -3933.202504 0.000009 -4.707668 0.000142
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
scf: 5 -3933.202504 -3933.202504 -3933.202504 0.000005 -4.707660 0.000089
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
scf: 6 -3933.202504 -3933.202504 -3933.202504 0.000006 -4.707648 0.000054
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
scf: 7 -3933.202504 -3933.202504 -3933.202504 0.000004 -4.707643 0.000024
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
scf: 8 -3933.202504 -3933.202504 -3933.202504 0.000000 -4.707643 0.000015
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
scf: 9 -3933.202504 -3933.202504 -3933.202504 0.000001 -4.707644 0.000003
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010350
max |H_out - H_in| (eV) : 0.0000032788
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 -0.000850 0.001436 0.000775
2 0.001139 0.000388 -0.001278
3 -0.000648 -0.000049 0.000001
4 0.001029 -0.000478 0.002034
5 0.001628 -0.000616 0.002101
6 -0.000733 -0.001097 0.000990
7 -0.000345 0.000166 -0.000822
8 -0.000543 -0.000742 -0.001424
----------------------------------------
Tot 0.000677 -0.000992 0.002376
----------------------------------------
Max 0.002101
Res 0.001044 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.002101 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.03 -0.05 0.00 0.01 0.06
(Free)E + p*V (eV/cell) -3933.1908
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000026 0.000036 0.000005
0.000036 0.000021 0.000000
0.000005 0.000000 -0.000028
siesta: Pressure (static): 0.01741463 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000026 0.000036 0.000005
0.000036 0.000021 0.000000
0.000005 0.000000 -0.000028
siesta: Pressure (total): 0.01741463 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26185 0.03222 -0.000 -0.000 0.032
1 2 4s 0.84866 0.04253 -0.000 -0.000 0.043
1 3 4py 0.21173 0.03212 -0.000 -0.000 0.032
1 4 4pz 0.21823 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21171 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11933 0.68338 0.008 -0.000 0.683
1 7 3dyz 1.01981 0.40946 -0.009 -0.000 0.409
1 8 3dz2 1.19367 0.93764 -0.000 -0.000 0.938
1 9 3dxz 1.01981 0.40944 0.009 -0.000 0.409
1 10 3dx2-y2 1.11933 0.68343 -0.008 -0.000 0.683
1 11 3dxy -0.15810 0.01822 -0.004 0.000 -0.018
1 12 3dyz -0.18224 0.00559 0.004 0.000 0.004
1 13 3dz2 -0.11363 0.02346 0.000 -0.000 -0.023
1 14 3dxz -0.18224 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15813 0.01828 0.004 0.000 -0.018
1 Total 5.90607 3.23649 -0.001 -0.000 3.236
2 1 4s -0.26190 0.03222 -0.000 -0.000 0.032
2 2 4s 0.84872 0.04252 -0.000 -0.000 0.043
2 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21823 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21170 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11934 0.68340 0.008 -0.000 0.683
2 7 3dyz 1.01985 0.40947 -0.009 -0.000 0.409
2 8 3dz2 1.19371 0.93764 -0.000 -0.000 0.938
2 9 3dxz 1.01978 0.40940 0.009 -0.000 0.409
2 10 3dx2-y2 1.11934 0.68341 -0.008 -0.000 0.683
2 11 3dxy -0.15813 0.01825 -0.004 0.000 -0.018
2 12 3dyz -0.18229 0.00558 0.004 0.000 0.004
2 13 3dz2 -0.11366 0.02348 0.000 0.000 -0.023
2 14 3dxz -0.18220 0.00560 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15812 0.01826 0.004 0.000 -0.018
2 Total 5.90610 3.23643 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81217 6.47292 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87174 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00500 -0.000 0.000 0.005
3 3 4py 1.70668 0.00473 0.000 0.004 0.003
3 4 4pz 1.69918 0.02197 0.003 -0.004 -0.021
3 5 4px 1.49972 0.05084 -0.002 -0.000 -0.051
3 6 4py 0.03378 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01452 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10761 0.00108 0.000 -0.000 0.001
3 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01164 0.00265 -0.000 0.000 0.003
3 Total 7.03119 0.07825 0.000 -0.000 -0.078
4 1 4s 1.87179 0.01135 0.000 0.000 -0.011
4 2 4s 0.04351 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70700 0.00474 0.000 -0.004 0.003
4 4 4pz 1.69915 0.02205 0.003 0.004 -0.021
4 5 4px 1.50002 0.05081 -0.002 0.000 -0.051
4 6 4py 0.03362 0.00686 0.000 0.001 -0.007
4 7 4pz 0.01447 0.00778 -0.001 -0.001 -0.008
4 8 4px 0.10746 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.002
4 10 4Pdyz 0.00889 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00264 -0.000 -0.000 0.003
4 Total 7.03141 0.07827 0.000 0.000 -0.078
5 1 4s 1.87179 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04351 0.00499 0.000 -0.000 0.005
5 3 4py 1.39651 0.07759 0.000 0.000 -0.078
5 4 4pz 1.69921 0.02201 -0.005 0.000 -0.021
5 5 4px 1.81032 0.02983 0.004 -0.000 0.030
5 6 4py 0.14436 0.00487 -0.000 -0.000 0.005
5 7 4pz 0.01447 0.00778 0.001 0.000 -0.008
5 8 4px -0.00322 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00229 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03135 0.07830 -0.001 0.000 -0.078
6 1 4s 1.87173 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70663 0.00472 0.000 0.004 0.003
6 4 4pz 1.69933 0.02190 0.003 -0.004 -0.021
6 5 4px 1.49960 0.05084 -0.002 -0.000 -0.051
6 6 4py 0.03377 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01450 0.00780 -0.001 0.001 -0.008
6 8 4px 0.10767 0.00108 0.000 -0.000 0.001
6 9 4Pdxy 0.01235 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01206 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01164 0.00265 -0.000 0.000 0.003
6 Total 7.03118 0.07821 0.000 -0.000 -0.078
7 1 4s 1.87178 0.01135 0.000 0.000 -0.011
7 2 4s 0.04351 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70687 0.00475 0.000 -0.004 0.003
7 4 4pz 1.69916 0.02202 0.003 0.004 -0.021
7 5 4px 1.49989 0.05081 -0.002 0.000 -0.051
7 6 4py 0.03370 0.00687 0.000 0.001 -0.007
7 7 4pz 0.01450 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10754 0.00108 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
7 Total 7.03135 0.07823 0.000 0.000 -0.078
8 1 4s 1.87178 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04351 0.00500 0.000 -0.000 0.005
8 3 4py 1.39639 0.07756 0.000 0.000 -0.078
8 4 4pz 1.69920 0.02199 -0.005 0.000 -0.021
8 5 4px 1.81032 0.02986 0.004 -0.000 0.030
8 6 4py 0.14445 0.00486 -0.000 0.000 0.005
8 7 4pz 0.01450 0.00779 0.001 -0.000 -0.008
8 8 4px -0.00321 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03135 0.07823 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.000 6.003
cgvc: Finished line minimization 35. Mean atomic displacement = 0.0016
====================================
Begin CG opt. move = 202
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.450938 0.000000 0.000000
-3.225469 5.586676 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.450938 6.450938 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.1590
<dSpData1D:S at geom step 202
<sparsity:sparsity for geom step 202
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 203
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 202
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00098 -0.00049 6.00341 } 6.00341
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.825 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.201227 -3933.202493 -3933.202493 0.000436 -4.707585 0.009019
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 2 -3933.202238 -3933.202433 -3933.202433 0.000497 -4.708404 0.027050
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 3 -3933.202556 -3933.202498 -3933.202498 0.000471 -4.707648 0.001189
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 4 -3933.202497 -3933.202498 -3933.202498 0.000022 -4.707665 0.000395
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 5 -3933.202499 -3933.202498 -3933.202498 0.000019 -4.707670 0.000118
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 6 -3933.202499 -3933.202498 -3933.202498 0.000008 -4.707672 0.000099
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 7 -3933.202498 -3933.202498 -3933.202498 0.000005 -4.707675 0.000054
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 8 -3933.202498 -3933.202498 -3933.202498 0.000004 -4.707675 0.000017
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 9 -3933.202498 -3933.202498 -3933.202498 0.000001 -4.707676 0.000009
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000008806
max |H_out - H_in| (eV) : 0.0000085257
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 0.007005 -0.004757 -0.001645
2 -0.003455 0.001506 0.007762
3 -0.000926 0.000843 0.000641
4 -0.000654 0.002229 -0.003169
5 -0.001599 0.001898 -0.001804
6 0.002101 -0.000269 -0.000744
7 -0.002909 0.000148 0.001010
8 0.000324 -0.002101 0.000134
----------------------------------------
Tot -0.000113 -0.000504 0.002185
----------------------------------------
Max 0.007762
Res 0.002849 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.007762 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.03 -0.07 0.01 -0.01 0.07
(Free)E + p*V (eV/cell) -3933.1842
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000027 0.000042 -0.000004
0.000042 0.000019 0.000009
-0.000004 0.000009 -0.000042
siesta: Pressure (static): 0.02707454 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000027 0.000042 -0.000004
0.000042 0.000019 0.000009
-0.000004 0.000009 -0.000042
siesta: Pressure (total): 0.02707454 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26171 0.03217 -0.000 -0.000 0.032
1 2 4s 0.84868 0.04254 -0.000 -0.000 0.043
1 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21820 0.02612 -0.000 -0.000 0.026
1 5 4px 0.21169 0.03212 0.000 -0.000 0.032
1 6 3dxy 1.11942 0.68340 0.008 -0.000 0.683
1 7 3dyz 1.01986 0.40938 -0.009 -0.000 0.409
1 8 3dz2 1.19380 0.93766 -0.000 -0.000 0.938
1 9 3dxz 1.01981 0.40949 0.009 -0.000 0.409
1 10 3dx2-y2 1.11942 0.68329 -0.008 -0.000 0.683
1 11 3dxy -0.15818 0.01828 -0.004 -0.000 -0.018
1 12 3dyz -0.18225 0.00560 0.004 0.000 0.004
1 13 3dz2 -0.11375 0.02354 0.000 0.000 -0.024
1 14 3dxz -0.18220 0.00558 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15822 0.01830 0.004 -0.000 -0.018
1 Total 5.90631 3.23617 -0.001 -0.000 3.236
2 1 4s -0.26147 0.03217 -0.000 -0.000 0.032
2 2 4s 0.84836 0.04258 -0.000 -0.000 0.043
2 3 4py 0.21175 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21821 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21172 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11942 0.68343 0.008 -0.000 0.683
2 7 3dyz 1.01978 0.40940 -0.009 -0.000 0.409
2 8 3dz2 1.19363 0.93763 -0.000 -0.000 0.938
2 9 3dxz 1.01984 0.40961 0.009 -0.000 0.410
2 10 3dx2-y2 1.11932 0.68327 -0.008 -0.000 0.683
2 11 3dxy -0.15814 0.01825 -0.004 -0.000 -0.018
2 12 3dyz -0.18220 0.00561 0.004 0.000 0.004
2 13 3dz2 -0.11361 0.02346 0.000 0.000 -0.023
2 14 3dxz -0.18222 0.00558 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15818 0.01828 0.004 -0.000 -0.018
2 Total 5.90619 3.23648 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81250 6.47264 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87176 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04352 0.00500 -0.000 0.000 0.005
3 3 4py 1.70689 0.00473 0.000 0.004 0.003
3 4 4pz 1.69950 0.02196 0.003 -0.004 -0.021
3 5 4px 1.49989 0.05092 -0.002 -0.000 -0.051
3 6 4py 0.03365 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01437 0.00778 -0.001 0.001 -0.008
3 8 4px 0.10747 0.00112 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.002
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03142 0.07830 0.000 -0.000 -0.078
4 1 4s 1.87168 0.01134 0.000 0.000 -0.011
4 2 4s 0.04355 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70650 0.00483 0.000 -0.004 0.003
4 4 4pz 1.69895 0.02189 0.003 0.004 -0.021
4 5 4px 1.49941 0.05077 -0.002 0.000 -0.051
4 6 4py 0.03395 0.00691 0.000 0.001 -0.007
4 7 4pz 0.01468 0.00782 -0.001 -0.001 -0.008
4 8 4px 0.10782 0.00105 0.000 0.000 0.001
4 9 4Pdxy 0.01235 0.00251 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01207 0.00249 0.000 0.000 0.002
4 12 4Pdxz 0.00949 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01164 0.00266 -0.000 -0.000 0.003
4 Total 7.03101 0.07799 0.000 0.000 -0.078
5 1 4s 1.87172 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00500 0.000 -0.000 0.005
5 3 4py 1.39610 0.07756 0.000 0.000 -0.078
5 4 4pz 1.69925 0.02200 -0.005 0.000 -0.021
5 5 4px 1.81040 0.02990 0.004 -0.000 0.030
5 6 4py 0.14458 0.00485 -0.000 -0.000 0.005
5 7 4pz 0.01447 0.00779 0.001 0.000 -0.008
5 8 4px -0.00322 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03126 0.07822 -0.001 0.000 -0.078
6 1 4s 1.87176 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70691 0.00475 0.000 0.004 0.003
6 4 4pz 1.69934 0.02201 0.003 -0.004 -0.021
6 5 4px 1.49983 0.05092 -0.002 -0.000 -0.051
6 6 4py 0.03366 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01442 0.00778 -0.001 0.001 -0.008
6 8 4px 0.10750 0.00111 0.000 -0.000 0.001
6 9 4Pdxy 0.01233 0.00250 -0.000 0.000 0.002
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00264 -0.000 0.000 0.003
6 Total 7.03134 0.07832 0.000 -0.000 -0.078
7 1 4s 1.87171 0.01134 0.000 0.000 -0.011
7 2 4s 0.04354 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70681 0.00481 0.000 -0.004 0.003
7 4 4pz 1.69891 0.02196 0.003 0.004 -0.021
7 5 4px 1.49952 0.05078 -0.002 0.000 -0.051
7 6 4py 0.03379 0.00689 0.000 0.001 -0.007
7 7 4pz 0.01465 0.00780 -0.001 -0.001 -0.008
7 8 4px 0.10776 0.00106 0.000 0.000 0.001
7 9 4Pdxy 0.01235 0.00251 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01207 0.00249 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
7 Total 7.03112 0.07808 0.000 0.000 -0.078
8 1 4s 1.87174 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04353 0.00500 0.000 -0.000 0.005
8 3 4py 1.39642 0.07760 0.000 0.000 -0.078
8 4 4pz 1.69934 0.02202 -0.005 -0.000 -0.021
8 5 4px 1.81043 0.02984 0.004 -0.000 0.030
8 6 4py 0.14440 0.00488 -0.000 -0.000 0.005
8 7 4pz 0.01440 0.00778 0.001 0.000 -0.008
8 8 4px -0.00328 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03136 0.07831 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.000 6.003
====================================
Begin CG opt. move = 203
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.450677 0.000000 0.000000
-3.225339 5.586450 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.450677 6.450677 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.0718
<dSpData1D:S at geom step 203
<sparsity:sparsity for geom step 203
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 204
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 203
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.942 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203318 -3933.202503 -3933.202503 0.000284 -4.707771 0.005891
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 2 -3933.202453 -3933.202477 -3933.202477 0.000325 -4.707080 0.017690
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 3 -3933.202477 -3933.202505 -3933.202505 0.000310 -4.707730 0.000775
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 4 -3933.202506 -3933.202505 -3933.202505 0.000015 -4.707719 0.000255
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 5 -3933.202505 -3933.202505 -3933.202505 0.000012 -4.707716 0.000077
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 6 -3933.202505 -3933.202505 -3933.202505 0.000005 -4.707715 0.000063
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 7 -3933.202505 -3933.202505 -3933.202505 0.000003 -4.707713 0.000034
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 8 -3933.202505 -3933.202505 -3933.202505 0.000003 -4.707713 0.000013
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 9 -3933.202505 -3933.202505 -3933.202505 0.000001 -4.707712 0.000006
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000005971
max |H_out - H_in| (eV) : 0.0000056643
SCF cycle converged after 9 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 0.001882 -0.000733 -0.000078
2 -0.000436 0.000766 0.001876
3 -0.000746 0.000260 0.000224
4 0.000443 0.000461 0.000231
5 0.000509 0.000259 0.000746
6 0.000252 -0.000808 0.000385
7 -0.001237 0.000158 -0.000185
8 -0.000242 -0.001214 -0.000883
----------------------------------------
Tot 0.000424 -0.000851 0.002315
----------------------------------------
Max 0.001882
Res 0.000795 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.001882 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.03 -0.05 0.01 0.00 0.06
(Free)E + p*V (eV/cell) -3933.1885
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000026 0.000038 0.000002
0.000038 0.000020 0.000003
0.000002 0.000003 -0.000033
siesta: Pressure (static): 0.02071377 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000026 0.000038 0.000002
0.000038 0.000020 0.000003
0.000002 0.000003 -0.000033
siesta: Pressure (total): 0.02071377 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26180 0.03220 -0.000 -0.000 0.032
1 2 4s 0.84867 0.04253 -0.000 -0.000 0.043
1 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21822 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21170 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11937 0.68339 0.008 -0.000 0.683
1 7 3dyz 1.01983 0.40943 -0.009 -0.000 0.409
1 8 3dz2 1.19372 0.93765 -0.000 -0.000 0.938
1 9 3dxz 1.01981 0.40945 0.009 -0.000 0.409
1 10 3dx2-y2 1.11936 0.68338 -0.008 -0.000 0.683
1 11 3dxy -0.15813 0.01825 -0.004 0.000 -0.018
1 12 3dyz -0.18224 0.00559 0.004 0.000 0.004
1 13 3dz2 -0.11367 0.02349 0.000 -0.000 -0.023
1 14 3dxz -0.18223 0.00559 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15816 0.01828 0.004 0.000 -0.018
1 Total 5.90616 3.23637 -0.001 -0.000 3.236
2 1 4s -0.26175 0.03220 -0.000 -0.000 0.032
2 2 4s 0.84859 0.04254 -0.000 -0.000 0.043
2 3 4py 0.21174 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21822 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21170 0.03212 0.000 -0.000 0.032
2 6 3dxy 1.11937 0.68341 0.008 -0.000 0.683
2 7 3dyz 1.01982 0.40945 -0.009 -0.000 0.409
2 8 3dz2 1.19368 0.93764 -0.000 -0.000 0.938
2 9 3dxz 1.01980 0.40947 0.009 -0.000 0.409
2 10 3dx2-y2 1.11933 0.68336 -0.008 -0.000 0.683
2 11 3dxy -0.15813 0.01825 -0.004 0.000 -0.018
2 12 3dyz -0.18226 0.00559 0.004 0.000 0.004
2 13 3dz2 -0.11364 0.02347 0.000 0.000 -0.023
2 14 3dxz -0.18220 0.00559 -0.004 0.000 0.004
2 15 3dx2-y2 -0.15814 0.01827 0.004 0.000 -0.018
2 Total 5.90613 3.23645 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81229 6.47282 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87175 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00500 -0.000 0.000 0.005
3 3 4py 1.70675 0.00473 0.000 0.004 0.003
3 4 4pz 1.69929 0.02197 0.003 -0.004 -0.021
3 5 4px 1.49978 0.05087 -0.002 -0.000 -0.051
3 6 4py 0.03373 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01447 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10756 0.00110 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03127 0.07827 0.000 -0.000 -0.078
4 1 4s 1.87175 0.01135 0.000 0.000 -0.011
4 2 4s 0.04352 0.00499 -0.000 -0.000 0.005
4 3 4py 1.70683 0.00477 0.000 -0.004 0.003
4 4 4pz 1.69908 0.02199 0.003 0.004 -0.021
4 5 4px 1.49981 0.05080 -0.002 0.000 -0.051
4 6 4py 0.03374 0.00688 0.000 0.001 -0.007
4 7 4pz 0.01455 0.00779 -0.001 -0.001 -0.008
4 8 4px 0.10759 0.00108 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
4 Total 7.03127 0.07817 0.000 0.000 -0.078
5 1 4s 1.87177 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04352 0.00500 0.000 -0.000 0.005
5 3 4py 1.39637 0.07758 0.000 0.000 -0.078
5 4 4pz 1.69922 0.02201 -0.005 0.000 -0.021
5 5 4px 1.81035 0.02985 0.004 -0.000 0.030
5 6 4py 0.14444 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01447 0.00779 0.001 0.000 -0.008
5 8 4px -0.00322 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03132 0.07827 -0.001 0.000 -0.078
6 1 4s 1.87174 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70673 0.00473 0.000 0.004 0.003
6 4 4pz 1.69933 0.02194 0.003 -0.004 -0.021
6 5 4px 1.49968 0.05087 -0.002 -0.000 -0.051
6 6 4py 0.03373 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01447 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10761 0.00109 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01164 0.00265 -0.000 0.000 0.003
6 Total 7.03124 0.07825 0.000 -0.000 -0.078
7 1 4s 1.87175 0.01135 0.000 0.000 -0.011
7 2 4s 0.04352 0.00499 -0.000 -0.000 0.005
7 3 4py 1.70685 0.00477 0.000 -0.004 0.003
7 4 4pz 1.69907 0.02200 0.003 0.004 -0.021
7 5 4px 1.49976 0.05080 -0.002 0.000 -0.051
7 6 4py 0.03373 0.00688 0.000 0.001 -0.007
7 7 4pz 0.01455 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10762 0.00107 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
7 Total 7.03127 0.07817 0.000 0.000 -0.078
8 1 4s 1.87177 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04352 0.00500 0.000 -0.000 0.005
8 3 4py 1.39640 0.07757 0.000 0.000 -0.078
8 4 4pz 1.69925 0.02200 -0.005 0.000 -0.021
8 5 4px 1.81036 0.02985 0.004 -0.000 0.030
8 6 4py 0.14444 0.00487 -0.000 -0.000 0.005
8 7 4pz 0.01447 0.00779 0.001 0.000 -0.008
8 8 4px -0.00323 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03135 0.07826 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.000 6.003
cgvc: Finished line minimization 36. Mean atomic displacement = 0.0005
====================================
Begin CG opt. move = 204
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.450883 0.000000 0.000000
-3.225441 5.586628 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.450883 6.450883 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.1407
<dSpData1D:S at geom step 204
<sparsity:sparsity for geom step 204
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 205
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 204
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.850 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202214 -3933.202505 -3933.202505 0.000210 -4.707451 0.001825
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 2 -3933.202475 -3933.202503 -3933.202503 0.000078 -4.708133 0.004877
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 3 -3933.202527 -3933.202505 -3933.202505 0.000080 -4.707492 0.000282
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 4 -3933.202504 -3933.202505 -3933.202505 0.000004 -4.707504 0.000076
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 5 -3933.202505 -3933.202505 -3933.202505 0.000004 -4.707505 0.000042
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 6 -3933.202505 -3933.202505 -3933.202505 0.000004 -4.707506 0.000031
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 7 -3933.202505 -3933.202505 -3933.202505 0.000001 -4.707507 0.000016
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 8 -3933.202505 -3933.202505 -3933.202505 0.000001 -4.707507 0.000005
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000012551
max |H_out - H_in| (eV) : 0.0000049562
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 -0.001138 0.000093 -0.000333
2 0.000260 -0.000543 -0.001504
3 0.000681 0.000669 0.000024
4 -0.000493 0.000341 0.000144
5 -0.000525 0.000929 -0.000421
6 0.000001 -0.000507 0.000709
7 0.000249 -0.000567 0.000019
8 0.000690 -0.001039 0.001016
----------------------------------------
Tot -0.000275 -0.000624 -0.000347
----------------------------------------
Max 0.001504
Res 0.000658 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.001504 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.03 -0.06 0.01 -0.00 0.06
(Free)E + p*V (eV/cell) -3933.1866
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000025 0.000040 -0.000002
0.000040 0.000019 0.000005
-0.000002 0.000005 -0.000038
siesta: Pressure (static): 0.02360733 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000025 0.000040 -0.000002
0.000040 0.000019 0.000005
-0.000002 0.000005 -0.000038
siesta: Pressure (total): 0.02360733 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26167 0.03218 -0.000 -0.000 0.032
1 2 4s 0.84857 0.04255 -0.000 -0.000 0.043
1 3 4py 0.21171 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21821 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21172 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11938 0.68338 0.008 -0.000 0.683
1 7 3dyz 1.01981 0.40942 -0.009 -0.000 0.409
1 8 3dz2 1.19371 0.93764 -0.000 -0.000 0.938
1 9 3dxz 1.01983 0.40950 0.009 -0.000 0.409
1 10 3dx2-y2 1.11938 0.68334 -0.008 -0.000 0.683
1 11 3dxy -0.15813 0.01825 -0.004 0.000 -0.018
1 12 3dyz -0.18222 0.00560 0.004 0.000 0.004
1 13 3dz2 -0.11367 0.02349 0.000 0.000 -0.023
1 14 3dxz -0.18223 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15820 0.01829 0.004 0.000 -0.018
1 Total 5.90621 3.23634 -0.001 -0.000 3.236
2 1 4s -0.26163 0.03218 -0.000 -0.000 0.032
2 2 4s 0.84852 0.04256 -0.000 -0.000 0.043
2 3 4py 0.21172 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21821 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21173 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11938 0.68339 0.008 -0.000 0.683
2 7 3dyz 1.01978 0.40942 -0.009 -0.000 0.409
2 8 3dz2 1.19369 0.93764 -0.000 -0.000 0.938
2 9 3dxz 1.01985 0.40953 0.009 -0.000 0.409
2 10 3dx2-y2 1.11936 0.68333 -0.008 -0.000 0.683
2 11 3dxy -0.15813 0.01825 -0.004 0.000 -0.018
2 12 3dyz -0.18221 0.00560 0.004 0.000 0.004
2 13 3dz2 -0.11365 0.02348 0.000 0.000 -0.023
2 14 3dxz -0.18223 0.00559 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15818 0.01828 0.004 0.000 -0.018
2 Total 5.90619 3.23639 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81241 6.47274 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87175 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00500 -0.000 0.000 0.005
3 3 4py 1.70680 0.00474 0.000 0.004 0.003
3 4 4pz 1.69924 0.02198 0.003 -0.004 -0.021
3 5 4px 1.49975 0.05085 -0.002 -0.000 -0.051
3 6 4py 0.03371 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01449 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10759 0.00109 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03126 0.07826 0.000 -0.000 -0.078
4 1 4s 1.87174 0.01135 0.000 0.000 -0.011
4 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70682 0.00476 0.000 -0.004 0.003
4 4 4pz 1.69918 0.02200 0.003 0.004 -0.021
4 5 4px 1.49986 0.05083 -0.002 0.000 -0.051
4 6 4py 0.03373 0.00688 0.000 0.001 -0.007
4 7 4pz 0.01450 0.00779 -0.001 -0.001 -0.008
4 8 4px 0.10754 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
4 Total 7.03130 0.07821 0.000 0.000 -0.078
5 1 4s 1.87174 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00500 0.000 -0.000 0.005
5 3 4py 1.39626 0.07756 0.000 0.000 -0.078
5 4 4pz 1.69918 0.02199 -0.005 0.000 -0.021
5 5 4px 1.81032 0.02987 0.004 -0.000 0.030
5 6 4py 0.14451 0.00485 -0.000 -0.000 0.005
5 7 4pz 0.01450 0.00779 0.001 0.000 -0.008
5 8 4px -0.00320 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03126 0.07823 -0.001 0.000 -0.078
6 1 4s 1.87174 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70671 0.00473 0.000 0.004 0.003
6 4 4pz 1.69930 0.02194 0.003 -0.004 -0.021
6 5 4px 1.49970 0.05085 -0.002 -0.000 -0.051
6 6 4py 0.03375 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01449 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10762 0.00109 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
6 Total 7.03124 0.07823 0.000 -0.000 -0.078
7 1 4s 1.87174 0.01135 0.000 0.000 -0.011
7 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70681 0.00476 0.000 -0.004 0.003
7 4 4pz 1.69919 0.02199 0.003 0.004 -0.021
7 5 4px 1.49984 0.05082 -0.002 0.000 -0.051
7 6 4py 0.03374 0.00688 0.000 0.001 -0.007
7 7 4pz 0.01450 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10756 0.00109 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
7 Total 7.03131 0.07818 0.000 0.000 -0.078
8 1 4s 1.87173 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04353 0.00500 0.000 -0.000 0.005
8 3 4py 1.39618 0.07755 0.000 0.000 -0.078
8 4 4pz 1.69919 0.02197 -0.005 0.000 -0.021
8 5 4px 1.81028 0.02988 0.004 -0.000 0.030
8 6 4py 0.14457 0.00485 -0.000 -0.000 0.005
8 7 4pz 0.01451 0.00779 0.001 0.000 -0.008
8 8 4px -0.00318 0.01076 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00977 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01270 0.00243 0.000 -0.000 0.002
8 Total 7.03123 0.07820 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.000 6.003
====================================
Begin CG opt. move = 205
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.450826 0.000000 0.000000
-3.225413 5.586579 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.450826 6.450826 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.1217
<dSpData1D:S at geom step 205
<sparsity:sparsity for geom step 205
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 206
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 205
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.875 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202586 -3933.202505 -3933.202505 0.000058 -4.707479 0.000506
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 2 -3933.202512 -3933.202505 -3933.202505 0.000022 -4.707417 0.001351
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 3 -3933.202499 -3933.202505 -3933.202505 0.000023 -4.707464 0.000079
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 4 -3933.202506 -3933.202505 -3933.202505 0.000001 -4.707459 0.000020
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 5 -3933.202505 -3933.202505 -3933.202505 0.000001 -4.707459 0.000011
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
scf: 6 -3933.202505 -3933.202505 -3933.202505 0.000001 -4.707459 0.000008
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000009897
max |H_out - H_in| (eV) : 0.0000083224
SCF cycle converged after 6 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00098 -0.00048 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 -0.000303 -0.000133 -0.000260
2 0.000066 -0.000179 -0.000569
3 0.000286 0.000557 0.000079
4 -0.000233 0.000376 0.000170
5 -0.000238 0.000744 -0.000099
6 0.000070 -0.000592 0.000620
7 -0.000164 -0.000368 -0.000039
8 0.000431 -0.001089 0.000489
----------------------------------------
Tot -0.000085 -0.000683 0.000391
----------------------------------------
Max 0.001089
Res 0.000423 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.001089 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.04 0.03 -0.06 0.01 -0.00 0.06
(Free)E + p*V (eV/cell) -3933.1871
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000025 0.000039 -0.000001
0.000039 0.000019 0.000005
-0.000001 0.000005 -0.000037
siesta: Pressure (static): 0.02279151 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000025 0.000039 -0.000001
0.000039 0.000019 0.000005
-0.000001 0.000005 -0.000037
siesta: Pressure (total): 0.02279151 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26170 0.03219 -0.000 -0.000 0.032
1 2 4s 0.84860 0.04255 -0.000 -0.000 0.043
1 3 4py 0.21172 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21821 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21172 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11937 0.68338 0.008 -0.000 0.683
1 7 3dyz 1.01981 0.40942 -0.009 -0.000 0.409
1 8 3dz2 1.19371 0.93765 -0.000 -0.000 0.938
1 9 3dxz 1.01982 0.40949 0.009 -0.000 0.409
1 10 3dx2-y2 1.11938 0.68335 -0.008 -0.000 0.683
1 11 3dxy -0.15813 0.01825 -0.004 0.000 -0.018
1 12 3dyz -0.18223 0.00559 0.004 0.000 0.004
1 13 3dz2 -0.11367 0.02349 0.000 0.000 -0.023
1 14 3dxz -0.18223 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15819 0.01829 0.004 0.000 -0.018
1 Total 5.90620 3.23635 -0.001 -0.000 3.236
2 1 4s -0.26167 0.03219 -0.000 -0.000 0.032
2 2 4s 0.84854 0.04255 -0.000 -0.000 0.043
2 3 4py 0.21172 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21821 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21172 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11938 0.68339 0.008 -0.000 0.683
2 7 3dyz 1.01979 0.40942 -0.009 -0.000 0.409
2 8 3dz2 1.19369 0.93764 -0.000 -0.000 0.938
2 9 3dxz 1.01983 0.40951 0.009 -0.000 0.409
2 10 3dx2-y2 1.11935 0.68333 -0.008 -0.000 0.683
2 11 3dxy -0.15813 0.01825 -0.004 0.000 -0.018
2 12 3dyz -0.18223 0.00560 0.004 0.000 0.004
2 13 3dz2 -0.11365 0.02348 0.000 0.000 -0.023
2 14 3dxz -0.18222 0.00559 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15817 0.01828 0.004 0.000 -0.018
2 Total 5.90618 3.23640 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81237 6.47276 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87175 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00500 -0.000 0.000 0.005
3 3 4py 1.70679 0.00474 0.000 0.004 0.003
3 4 4pz 1.69925 0.02198 0.003 -0.004 -0.021
3 5 4px 1.49976 0.05086 -0.002 -0.000 -0.051
3 6 4py 0.03372 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01448 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10758 0.00109 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03126 0.07826 0.000 -0.000 -0.078
4 1 4s 1.87175 0.01135 0.000 0.000 -0.011
4 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70682 0.00476 0.000 -0.004 0.003
4 4 4pz 1.69915 0.02200 0.003 0.004 -0.021
4 5 4px 1.49984 0.05082 -0.002 0.000 -0.051
4 6 4py 0.03373 0.00688 0.000 0.001 -0.007
4 7 4pz 0.01451 0.00779 -0.001 -0.001 -0.008
4 8 4px 0.10755 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
4 Total 7.03129 0.07820 0.000 0.000 -0.078
5 1 4s 1.87175 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00500 0.000 -0.000 0.005
5 3 4py 1.39629 0.07756 0.000 0.000 -0.078
5 4 4pz 1.69920 0.02200 -0.005 0.000 -0.021
5 5 4px 1.81033 0.02987 0.004 -0.000 0.030
5 6 4py 0.14449 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01449 0.00779 0.001 0.000 -0.008
5 8 4px -0.00320 0.01076 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03127 0.07824 -0.001 0.000 -0.078
6 1 4s 1.87174 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70671 0.00473 0.000 0.004 0.003
6 4 4pz 1.69931 0.02194 0.003 -0.004 -0.021
6 5 4px 1.49969 0.05086 -0.002 -0.000 -0.051
6 6 4py 0.03375 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01448 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10762 0.00109 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01164 0.00265 -0.000 0.000 0.003
6 Total 7.03124 0.07824 0.000 -0.000 -0.078
7 1 4s 1.87175 0.01135 0.000 0.000 -0.011
7 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70682 0.00477 0.000 -0.004 0.003
7 4 4pz 1.69916 0.02199 0.003 0.004 -0.021
7 5 4px 1.49982 0.05081 -0.002 0.000 -0.051
7 6 4py 0.03374 0.00688 0.000 0.001 -0.007
7 7 4pz 0.01451 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10757 0.00108 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
7 Total 7.03130 0.07818 0.000 0.000 -0.078
8 1 4s 1.87174 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04353 0.00500 0.000 -0.000 0.005
8 3 4py 1.39624 0.07755 0.000 0.000 -0.078
8 4 4pz 1.69921 0.02198 -0.005 0.000 -0.021
8 5 4px 1.81030 0.02987 0.004 -0.000 0.030
8 6 4py 0.14453 0.00485 -0.000 -0.000 0.005
8 7 4pz 0.01450 0.00779 0.001 0.000 -0.008
8 8 4px -0.00319 0.01076 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01206 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03127 0.07821 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.000 6.003
cgvc: Finished line minimization 37. Mean atomic displacement = 0.0004
====================================
Begin CG opt. move = 206
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.451087 0.000000 0.000000
-3.225543 5.586805 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451087 6.451087 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.2091
<dSpData1D:S at geom step 206
<sparsity:sparsity for geom step 206
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 207
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 206
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00349 } 6.00349
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.758 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.203987 -3933.202504 -3933.202504 0.000171 -4.708056 0.001979
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
scf: 2 -3933.202463 -3933.202495 -3933.202495 0.000193 -4.708151 0.008155
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
scf: 3 -3933.202517 -3933.202505 -3933.202505 0.000158 -4.708081 0.000211
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
scf: 4 -3933.202504 -3933.202505 -3933.202505 0.000003 -4.708087 0.000091
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
scf: 5 -3933.202505 -3933.202505 -3933.202505 0.000004 -4.708101 0.000043
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
scf: 6 -3933.202505 -3933.202505 -3933.202505 0.000001 -4.708105 0.000025
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
scf: 7 -3933.202505 -3933.202505 -3933.202505 0.000001 -4.708109 0.000019
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
scf: 8 -3933.202505 -3933.202505 -3933.202505 0.000001 -4.708111 0.000008
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000010650
max |H_out - H_in| (eV) : 0.0000079354
SCF cycle converged after 8 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 -0.000395 -0.000290 0.001858
2 -0.000376 0.000069 0.001031
3 0.000285 0.000540 -0.000209
4 0.000049 0.000034 -0.000181
5 -0.000083 0.000313 -0.000106
6 0.000118 -0.000840 -0.000313
7 0.000726 -0.000523 -0.000482
8 -0.000634 0.000167 -0.000477
----------------------------------------
Tot -0.000311 -0.000531 0.001121
----------------------------------------
Max 0.001858
Res 0.000577 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.001858 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.04 -0.06 0.00 -0.00 0.06
(Free)E + p*V (eV/cell) -3933.1919
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000020 0.000039 -0.000000
0.000039 0.000025 0.000002
-0.000000 0.000002 -0.000035
siesta: Pressure (static): 0.01578171 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000020 0.000039 -0.000000
0.000039 0.000025 0.000002
-0.000000 0.000002 -0.000035
siesta: Pressure (total): 0.01578171 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26161 0.03218 -0.000 -0.000 0.032
1 2 4s 0.84845 0.04257 -0.000 -0.000 0.043
1 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21821 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21173 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11933 0.68334 0.008 -0.000 0.683
1 7 3dyz 1.01981 0.40948 -0.009 -0.000 0.409
1 8 3dz2 1.19361 0.93761 -0.000 -0.000 0.938
1 9 3dxz 1.01980 0.40951 0.009 -0.000 0.409
1 10 3dx2-y2 1.11933 0.68334 -0.008 -0.000 0.683
1 11 3dxy -0.15811 0.01822 -0.004 0.000 -0.018
1 12 3dyz -0.18222 0.00560 0.004 0.000 0.004
1 13 3dz2 -0.11359 0.02344 0.000 0.000 -0.023
1 14 3dxz -0.18221 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15815 0.01826 0.004 0.000 -0.018
1 Total 5.90612 3.23650 -0.001 -0.000 3.237
2 1 4s -0.26166 0.03218 -0.000 -0.000 0.032
2 2 4s 0.84852 0.04256 -0.000 -0.000 0.043
2 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21821 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21172 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11934 0.68335 0.008 -0.000 0.683
2 7 3dyz 1.01980 0.40946 -0.009 -0.000 0.409
2 8 3dz2 1.19364 0.93762 -0.000 -0.000 0.938
2 9 3dxz 1.01982 0.40950 0.009 -0.000 0.409
2 10 3dx2-y2 1.11934 0.68333 -0.008 -0.000 0.683
2 11 3dxy -0.15812 0.01823 -0.004 0.000 -0.018
2 12 3dyz -0.18221 0.00560 0.004 0.000 0.004
2 13 3dz2 -0.11362 0.02345 0.000 0.000 -0.023
2 14 3dxz -0.18222 0.00559 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15816 0.01826 0.004 0.000 -0.018
2 Total 5.90614 3.23644 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81226 6.47294 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87175 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00500 -0.000 0.000 0.005
3 3 4py 1.70678 0.00474 0.000 0.004 0.003
3 4 4pz 1.69927 0.02197 0.003 -0.004 -0.021
3 5 4px 1.49971 0.05086 -0.002 -0.000 -0.051
3 6 4py 0.03374 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01449 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10762 0.00109 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03127 0.07825 0.000 -0.000 -0.078
4 1 4s 1.87175 0.01135 0.000 0.000 -0.011
4 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70679 0.00475 0.000 -0.004 0.003
4 4 4pz 1.69920 0.02199 0.003 0.004 -0.021
4 5 4px 1.49977 0.05083 -0.002 0.000 -0.051
4 6 4py 0.03375 0.00687 0.000 0.001 -0.007
4 7 4pz 0.01450 0.00779 -0.001 -0.001 -0.008
4 8 4px 0.10760 0.00108 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
4 Total 7.03128 0.07822 0.000 0.000 -0.078
5 1 4s 1.87175 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00500 0.000 -0.000 0.005
5 3 4py 1.39626 0.07757 0.000 0.000 -0.078
5 4 4pz 1.69924 0.02199 -0.005 0.000 -0.021
5 5 4px 1.81030 0.02986 0.004 -0.000 0.030
5 6 4py 0.14452 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01449 0.00779 0.001 0.000 -0.008
5 8 4px -0.00319 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03129 0.07824 -0.001 0.000 -0.078
6 1 4s 1.87175 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70679 0.00473 0.000 0.004 0.003
6 4 4pz 1.69928 0.02198 0.003 -0.004 -0.021
6 5 4px 1.49979 0.05087 -0.002 -0.000 -0.051
6 6 4py 0.03372 0.00686 0.000 -0.001 -0.007
6 7 4pz 0.01447 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10757 0.00109 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
6 Total 7.03129 0.07828 0.000 -0.000 -0.078
7 1 4s 1.87176 0.01135 0.000 0.000 -0.011
7 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70682 0.00475 0.000 -0.004 0.003
7 4 4pz 1.69917 0.02201 0.003 0.004 -0.021
7 5 4px 1.49986 0.05084 -0.002 0.000 -0.051
7 6 4py 0.03373 0.00687 0.000 0.001 -0.007
7 7 4pz 0.01450 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10755 0.00109 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
7 Total 7.03131 0.07824 0.000 0.000 -0.078
8 1 4s 1.87176 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04353 0.00500 0.000 -0.000 0.005
8 3 4py 1.39634 0.07759 0.000 0.000 -0.078
8 4 4pz 1.69925 0.02200 -0.005 0.000 -0.021
8 5 4px 1.81031 0.02984 0.004 -0.000 0.030
8 6 4py 0.14447 0.00487 -0.000 -0.000 0.005
8 7 4pz 0.01447 0.00778 0.001 0.000 -0.008
8 8 4px -0.00320 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03131 0.07828 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.000 6.003
====================================
Begin CG opt. move = 207
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.451012 0.000000 0.000000
-3.225506 5.586740 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451012 6.451012 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.1841
<dSpData1D:S at geom step 207
<sparsity:sparsity for geom step 207
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 208
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 207
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00343 } 6.00343
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.791 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202080 -3933.202505 -3933.202505 0.000049 -4.708084 0.000565
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
scf: 2 -3933.202505 -3933.202504 -3933.202504 0.000055 -4.708059 0.002330
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
scf: 3 -3933.202502 -3933.202505 -3933.202505 0.000045 -4.708077 0.000060
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
scf: 4 -3933.202505 -3933.202505 -3933.202505 0.000001 -4.708075 0.000026
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
scf: 5 -3933.202505 -3933.202505 -3933.202505 0.000001 -4.708071 0.000011
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
scf: 6 -3933.202505 -3933.202505 -3933.202505 0.000000 -4.708070 0.000006
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000002641
max |H_out - H_in| (eV) : 0.0000064175
SCF cycle converged after 6 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 -0.000368 -0.000245 0.001249
2 -0.000251 -0.000003 0.000571
3 0.000285 0.000548 -0.000127
4 -0.000033 0.000133 -0.000080
5 -0.000129 0.000437 -0.000104
6 0.000106 -0.000769 -0.000043
7 0.000470 -0.000481 -0.000355
8 -0.000326 -0.000193 -0.000200
----------------------------------------
Tot -0.000246 -0.000573 0.000912
----------------------------------------
Max 0.001249
Res 0.000416 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.001249 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.04 -0.06 0.00 -0.00 0.06
(Free)E + p*V (eV/cell) -3933.1905
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000021 0.000039 -0.000000
0.000039 0.000023 0.000003
-0.000000 0.000003 -0.000035
siesta: Pressure (static): 0.01780145 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000021 0.000039 -0.000000
0.000039 0.000023 0.000003
-0.000000 0.000003 -0.000035
siesta: Pressure (total): 0.01780145 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26164 0.03218 -0.000 -0.000 0.032
1 2 4s 0.84850 0.04256 -0.000 -0.000 0.043
1 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21821 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21172 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11934 0.68335 0.008 -0.000 0.683
1 7 3dyz 1.01981 0.40947 -0.009 -0.000 0.409
1 8 3dz2 1.19364 0.93762 -0.000 -0.000 0.938
1 9 3dxz 1.01981 0.40951 0.009 -0.000 0.409
1 10 3dx2-y2 1.11934 0.68334 -0.008 -0.000 0.683
1 11 3dxy -0.15811 0.01823 -0.004 0.000 -0.018
1 12 3dyz -0.18222 0.00560 0.004 0.000 0.004
1 13 3dz2 -0.11361 0.02345 0.000 0.000 -0.023
1 14 3dxz -0.18221 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15816 0.01827 0.004 0.000 -0.018
1 Total 5.90614 3.23647 -0.001 -0.000 3.236
2 1 4s -0.26166 0.03218 -0.000 -0.000 0.032
2 2 4s 0.84853 0.04256 -0.000 -0.000 0.043
2 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21821 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21172 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11935 0.68336 0.008 -0.000 0.683
2 7 3dyz 1.01980 0.40945 -0.009 -0.000 0.409
2 8 3dz2 1.19366 0.93762 -0.000 -0.000 0.938
2 9 3dxz 1.01983 0.40951 0.009 -0.000 0.409
2 10 3dx2-y2 1.11934 0.68333 -0.008 -0.000 0.683
2 11 3dxy -0.15812 0.01823 -0.004 0.000 -0.018
2 12 3dyz -0.18221 0.00560 0.004 0.000 0.004
2 13 3dz2 -0.11363 0.02346 0.000 0.000 -0.023
2 14 3dxz -0.18222 0.00559 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15816 0.01827 0.004 0.000 -0.018
2 Total 5.90615 3.23643 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81229 6.47290 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87175 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00500 -0.000 0.000 0.005
3 3 4py 1.70678 0.00474 0.000 0.004 0.003
3 4 4pz 1.69926 0.02198 0.003 -0.004 -0.021
3 5 4px 1.49972 0.05086 -0.002 -0.000 -0.051
3 6 4py 0.03373 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01448 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10761 0.00109 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03126 0.07826 0.000 -0.000 -0.078
4 1 4s 1.87175 0.01135 0.000 0.000 -0.011
4 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70680 0.00475 0.000 -0.004 0.003
4 4 4pz 1.69918 0.02199 0.003 0.004 -0.021
4 5 4px 1.49979 0.05083 -0.002 0.000 -0.051
4 6 4py 0.03374 0.00687 0.000 0.001 -0.007
4 7 4pz 0.01451 0.00779 -0.001 -0.001 -0.008
4 8 4px 0.10758 0.00108 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00948 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
4 Total 7.03128 0.07822 0.000 0.000 -0.078
5 1 4s 1.87175 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00500 0.000 -0.000 0.005
5 3 4py 1.39627 0.07757 0.000 0.000 -0.078
5 4 4pz 1.69923 0.02199 -0.005 0.000 -0.021
5 5 4px 1.81031 0.02986 0.004 -0.000 0.030
5 6 4py 0.14451 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01449 0.00779 0.001 0.000 -0.008
5 8 4px -0.00320 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03129 0.07824 -0.001 0.000 -0.078
6 1 4s 1.87175 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70676 0.00473 0.000 0.004 0.003
6 4 4pz 1.69929 0.02197 0.003 -0.004 -0.021
6 5 4px 1.49976 0.05087 -0.002 -0.000 -0.051
6 6 4py 0.03373 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01447 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10758 0.00109 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00201 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
6 Total 7.03127 0.07827 0.000 -0.000 -0.078
7 1 4s 1.87175 0.01135 0.000 0.000 -0.011
7 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70682 0.00476 0.000 -0.004 0.003
7 4 4pz 1.69917 0.02201 0.003 0.004 -0.021
7 5 4px 1.49985 0.05083 -0.002 0.000 -0.051
7 6 4py 0.03373 0.00688 0.000 0.001 -0.007
7 7 4pz 0.01450 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10756 0.00109 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
7 Total 7.03131 0.07822 0.000 0.000 -0.078
8 1 4s 1.87175 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04353 0.00500 0.000 -0.000 0.005
8 3 4py 1.39631 0.07758 0.000 0.000 -0.078
8 4 4pz 1.69924 0.02200 -0.005 0.000 -0.021
8 5 4px 1.81031 0.02985 0.004 -0.000 0.030
8 6 4py 0.14448 0.00486 -0.000 -0.000 0.005
8 7 4pz 0.01448 0.00779 0.001 0.000 -0.008
8 8 4px -0.00320 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03130 0.07826 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.000 6.003
cgvc: Finished line minimization 38. Mean atomic displacement = 0.0003
====================================
Begin CG opt. move = 208
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.451115 0.000000 0.000000
-3.225558 5.586830 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451115 6.451115 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.2186
<dSpData1D:S at geom step 208
<sparsity:sparsity for geom step 208
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 209
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 208
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00099 -0.00048 6.00346 } 6.00346
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.745 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202908 -3933.202504 -3933.202504 0.000083 -4.708065 0.001635
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
scf: 2 -3933.202480 -3933.202499 -3933.202499 0.000154 -4.708112 0.006775
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
scf: 3 -3933.202512 -3933.202505 -3933.202505 0.000126 -4.708076 0.000101
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
scf: 4 -3933.202504 -3933.202505 -3933.202505 0.000003 -4.708081 0.000054
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
scf: 5 -3933.202505 -3933.202505 -3933.202505 0.000002 -4.708083 0.000016
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
scf: 6 -3933.202505 -3933.202505 -3933.202505 0.000001 -4.708084 0.000012
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
scf: 7 -3933.202505 -3933.202505 -3933.202505 0.000000 -4.708085 0.000007
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000004973
max |H_out - H_in| (eV) : 0.0000068998
SCF cycle converged after 7 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 0.000297 -0.000265 -0.002015
2 0.000070 -0.000107 -0.000965
3 -0.000131 0.000521 0.000233
4 0.000078 -0.000211 0.000310
5 0.000206 0.000007 0.000426
6 -0.000204 -0.000381 0.000348
7 -0.000095 -0.000347 0.000227
8 -0.000422 0.000268 0.000037
----------------------------------------
Tot -0.000201 -0.000514 -0.001400
----------------------------------------
Max 0.002015
Res 0.000525 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.002015 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.04 -0.06 0.00 0.00 0.06
(Free)E + p*V (eV/cell) -3933.1916
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000020 0.000038 0.000001
0.000038 0.000025 0.000001
0.000001 0.000001 -0.000035
siesta: Pressure (static): 0.01612146 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000020 0.000038 0.000001
0.000038 0.000025 0.000001
0.000001 0.000001 -0.000035
siesta: Pressure (total): 0.01612146 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26160 0.03218 -0.000 -0.000 0.032
1 2 4s 0.84846 0.04257 -0.000 -0.000 0.043
1 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21821 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21172 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11933 0.68333 0.008 -0.000 0.683
1 7 3dyz 1.01981 0.40949 -0.009 -0.000 0.409
1 8 3dz2 1.19362 0.93761 -0.000 -0.000 0.938
1 9 3dxz 1.01980 0.40950 0.009 -0.000 0.409
1 10 3dx2-y2 1.11933 0.68334 -0.008 -0.000 0.683
1 11 3dxy -0.15812 0.01822 -0.004 0.000 -0.018
1 12 3dyz -0.18222 0.00560 0.004 0.000 0.004
1 13 3dz2 -0.11359 0.02344 0.000 0.000 -0.023
1 14 3dxz -0.18221 0.00560 -0.004 0.000 0.004
1 15 3dx2-y2 -0.15815 0.01826 0.004 0.000 -0.018
1 Total 5.90613 3.23649 -0.001 -0.000 3.236
2 1 4s -0.26164 0.03218 -0.000 -0.000 0.032
2 2 4s 0.84850 0.04256 -0.000 -0.000 0.043
2 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21821 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21172 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11934 0.68333 0.008 -0.000 0.683
2 7 3dyz 1.01981 0.40948 -0.009 -0.000 0.409
2 8 3dz2 1.19364 0.93762 -0.000 -0.000 0.938
2 9 3dxz 1.01981 0.40949 0.009 -0.000 0.409
2 10 3dx2-y2 1.11934 0.68334 -0.008 -0.000 0.683
2 11 3dxy -0.15812 0.01823 -0.004 0.000 -0.018
2 12 3dyz -0.18222 0.00560 0.004 0.000 0.004
2 13 3dz2 -0.11361 0.02345 0.000 0.000 -0.023
2 14 3dxz -0.18221 0.00559 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15815 0.01826 0.004 0.000 -0.018
2 Total 5.90614 3.23645 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81227 6.47294 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87175 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00500 -0.000 0.000 0.005
3 3 4py 1.70679 0.00473 0.000 0.004 0.003
3 4 4pz 1.69926 0.02199 0.003 -0.004 -0.021
3 5 4px 1.49980 0.05086 -0.002 -0.000 -0.051
3 6 4py 0.03373 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01447 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10757 0.00109 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03129 0.07827 0.000 -0.000 -0.078
4 1 4s 1.87175 0.01135 0.000 0.000 -0.011
4 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70683 0.00475 0.000 -0.004 0.003
4 4 4pz 1.69919 0.02201 0.003 0.004 -0.021
4 5 4px 1.49982 0.05084 -0.002 0.000 -0.051
4 6 4py 0.03372 0.00687 0.000 0.001 -0.007
4 7 4pz 0.01449 0.00779 -0.001 -0.001 -0.008
4 8 4px 0.10757 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
4 Total 7.03130 0.07825 0.000 0.000 -0.078
5 1 4s 1.87175 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00500 0.000 -0.000 0.005
5 3 4py 1.39632 0.07758 0.000 0.000 -0.078
5 4 4pz 1.69922 0.02201 -0.005 0.000 -0.021
5 5 4px 1.81033 0.02986 0.004 -0.000 0.030
5 6 4py 0.14448 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01448 0.00779 0.001 0.000 -0.008
5 8 4px -0.00320 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03130 0.07827 -0.001 0.000 -0.078
6 1 4s 1.87174 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70675 0.00474 0.000 0.004 0.003
6 4 4pz 1.69927 0.02197 0.003 -0.004 -0.021
6 5 4px 1.49973 0.05085 -0.002 -0.000 -0.051
6 6 4py 0.03375 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01449 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10761 0.00109 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
6 Total 7.03127 0.07824 0.000 -0.000 -0.078
7 1 4s 1.87174 0.01135 0.000 0.000 -0.011
7 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70680 0.00476 0.000 -0.004 0.003
7 4 4pz 1.69919 0.02199 0.003 0.004 -0.021
7 5 4px 1.49975 0.05083 -0.002 0.000 -0.051
7 6 4py 0.03374 0.00687 0.000 0.001 -0.007
7 7 4pz 0.01451 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10761 0.00108 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00948 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
7 Total 7.03128 0.07821 0.000 0.000 -0.078
8 1 4s 1.87175 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04353 0.00500 0.000 -0.000 0.005
8 3 4py 1.39629 0.07758 0.000 0.000 -0.078
8 4 4pz 1.69928 0.02198 -0.005 0.000 -0.021
8 5 4px 1.81028 0.02984 0.004 -0.000 0.030
8 6 4py 0.14450 0.00486 -0.000 -0.000 0.005
8 7 4pz 0.01447 0.00779 0.001 0.000 -0.008
8 8 4px -0.00319 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03130 0.07826 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.000 6.003
====================================
Begin CG opt. move = 209
====================================
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
Time-reversal symmetry not used.
siesta: k-grid: Number of k-points = 8100
siesta: k-points from Monkhorst-Pack grid
siesta: k-cutoff (effective) = 15.000 Ang
siesta: k-point supercell and displacements
siesta: k-grid: 90 0 0 0.000
siesta: k-grid: 0 90 0 0.000
siesta: k-grid: 0 0 1 0.000
superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
superc: Number of atoms, orbitals, and projectors: 392 5292 12152
outcell: Unit cell vectors (Ang):
6.451074 0.000000 0.000000
-3.225537 5.586794 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451074 6.451074 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.2047
<dSpData1D:S at geom step 209
<sparsity:sparsity for geom step 209
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 8>
<dData1D:(new from dSpData1D) n=3337, refcount: 1>
refcount: 1>
new_DM -- step: 210
Re-using DM from previous geometries...
Number of DMs in history: 1
DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
<sparsity:sparsity for geom step 209
nrows_g=108 nrows=4 sparsity=.2861 nnzs=3337, refcount: 10>
<dData2D:(temp array for extrapolation) n=3337 m=8, refcount: 1>
refcount: 1>
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
InitMesh: MESH = 128 x 128 x 720 = 11796480
InitMesh: Mesh cutoff (required, used) = 1300.000 1450.764 Ry
New grid distribution [1]: sub = 2
New grid distribution [2]: sub = 2
New grid distribution [3]: sub = 2
Setting up quadratic distribution...
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
scf: 1 -3933.202342 -3933.202505 -3933.202505 0.000034 -4.708087 0.000659
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
scf: 2 -3933.202504 -3933.202504 -3933.202504 0.000062 -4.708069 0.002727
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
scf: 3 -3933.202503 -3933.202505 -3933.202505 0.000051 -4.708082 0.000041
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
scf: 4 -3933.202505 -3933.202505 -3933.202505 0.000001 -4.708080 0.000022
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
scf: 5 -3933.202505 -3933.202505 -3933.202505 0.000001 -4.708080 0.000006
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000007425
max |H_out - H_in| (eV) : 0.0000064937
SCF cycle converged after 5 iterations
Using DM_out to compute the final energy and forces
siesta: E_KS(eV) = -3933.2025
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
siesta: Atomic forces (eV/Ang):
1 0.000030 -0.000256 -0.000698
2 -0.000061 -0.000066 -0.000347
3 0.000036 0.000533 0.000086
4 0.000035 -0.000067 0.000153
5 0.000066 0.000182 0.000213
6 -0.000076 -0.000543 0.000193
7 0.000135 -0.000401 -0.000009
8 -0.000384 0.000081 -0.000059
----------------------------------------
Tot -0.000220 -0.000538 -0.000468
----------------------------------------
Max 0.000698
Res 0.000271 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000698 constrained
Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.03 0.04 -0.06 0.00 0.00 0.06
(Free)E + p*V (eV/cell) -3933.1912
Target enthalpy (eV/cell) -3933.2025
siesta: Stress tensor (static) (eV/Ang**3):
-0.000021 0.000038 0.000000
0.000038 0.000024 0.000002
0.000000 0.000002 -0.000035
siesta: Pressure (static): 0.01680001 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000021 0.000038 0.000000
0.000038 0.000024 0.000002
0.000000 0.000002 -0.000035
siesta: Pressure (total): 0.01680001 kBar
mulliken: Atomic and Orbital Populations:
Species: Cr
Atom Orb Charge Spin Svec
----------------------------------------------------------------
1 1 4s -0.26162 0.03218 -0.000 -0.000 0.032
1 2 4s 0.84847 0.04256 -0.000 -0.000 0.043
1 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
1 4 4pz 0.21821 0.02613 -0.000 -0.000 0.026
1 5 4px 0.21172 0.03213 0.000 -0.000 0.032
1 6 3dxy 1.11933 0.68334 0.008 -0.000 0.683
1 7 3dyz 1.01981 0.40948 -0.009 -0.000 0.409
1 8 3dz2 1.19363 0.93762 -0.000 -0.000 0.938
1 9 3dxz 1.01980 0.40950 0.009 -0.000 0.409
1 10 3dx2-y2 1.11934 0.68334 -0.008 -0.000 0.683
1 11 3dxy -0.15812 0.01822 -0.004 0.000 -0.018
1 12 3dyz -0.18222 0.00560 0.004 0.000 0.004
1 13 3dz2 -0.11360 0.02344 0.000 0.000 -0.023
1 14 3dxz -0.18221 0.00559 -0.004 -0.000 0.004
1 15 3dx2-y2 -0.15815 0.01826 0.004 0.000 -0.018
1 Total 5.90613 3.23648 -0.001 -0.000 3.236
2 1 4s -0.26165 0.03218 -0.000 -0.000 0.032
2 2 4s 0.84851 0.04256 -0.000 -0.000 0.043
2 3 4py 0.21173 0.03213 -0.000 -0.000 0.032
2 4 4pz 0.21821 0.02613 -0.000 -0.000 0.026
2 5 4px 0.21172 0.03213 0.000 -0.000 0.032
2 6 3dxy 1.11934 0.68334 0.008 -0.000 0.683
2 7 3dyz 1.01980 0.40947 -0.009 -0.000 0.409
2 8 3dz2 1.19365 0.93762 -0.000 -0.000 0.938
2 9 3dxz 1.01982 0.40950 0.009 -0.000 0.409
2 10 3dx2-y2 1.11934 0.68334 -0.008 -0.000 0.683
2 11 3dxy -0.15812 0.01823 -0.004 0.000 -0.018
2 12 3dyz -0.18222 0.00560 0.004 0.000 0.004
2 13 3dz2 -0.11362 0.02345 0.000 0.000 -0.023
2 14 3dxz -0.18222 0.00559 -0.004 -0.000 0.004
2 15 3dx2-y2 -0.15815 0.01827 0.004 0.000 -0.018
2 Total 5.90615 3.23644 -0.001 -0.000 3.236
----------------------------------------------------------------
Total 11.81228 6.47292 -0.001 -0.001 6.473
Species: Br
Atom Orb Charge Spin Svec
----------------------------------------------------------------
3 1 4s 1.87175 0.01135 0.000 -0.000 -0.011
3 2 4s 0.04353 0.00500 -0.000 0.000 0.005
3 3 4py 1.70679 0.00473 0.000 0.004 0.003
3 4 4pz 1.69926 0.02198 0.003 -0.004 -0.021
3 5 4px 1.49977 0.05086 -0.002 -0.000 -0.051
3 6 4py 0.03373 0.00687 0.000 -0.001 -0.007
3 7 4pz 0.01448 0.00779 -0.001 0.001 -0.008
3 8 4px 0.10758 0.00109 0.000 -0.000 0.001
3 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
3 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
3 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
3 12 4Pdxz 0.00947 0.00201 0.000 -0.000 0.002
3 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
3 Total 7.03128 0.07827 0.000 -0.000 -0.078
4 1 4s 1.87175 0.01135 0.000 0.000 -0.011
4 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
4 3 4py 1.70682 0.00475 0.000 -0.004 0.003
4 4 4pz 1.69919 0.02200 0.003 0.004 -0.021
4 5 4px 1.49981 0.05083 -0.002 0.000 -0.051
4 6 4py 0.03373 0.00687 0.000 0.001 -0.007
4 7 4pz 0.01450 0.00779 -0.001 -0.001 -0.008
4 8 4px 0.10758 0.00109 0.000 0.000 0.001
4 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
4 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
4 11 4Pdz2 0.01205 0.00248 0.000 0.000 0.002
4 12 4Pdxz 0.00947 0.00201 0.000 0.000 0.002
4 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
4 Total 7.03129 0.07824 0.000 0.000 -0.078
5 1 4s 1.87175 0.01135 -0.000 0.000 -0.011
5 2 4s 0.04353 0.00500 0.000 -0.000 0.005
5 3 4py 1.39630 0.07757 0.000 0.000 -0.078
5 4 4pz 1.69922 0.02200 -0.005 0.000 -0.021
5 5 4px 1.81032 0.02986 0.004 -0.000 0.030
5 6 4py 0.14449 0.00486 -0.000 -0.000 0.005
5 7 4pz 0.01448 0.00779 0.001 0.000 -0.008
5 8 4px -0.00320 0.01075 -0.001 0.000 -0.011
5 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
5 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
5 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
5 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
5 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
5 Total 7.03130 0.07826 -0.001 0.000 -0.078
6 1 4s 1.87174 0.01135 0.000 -0.000 -0.011
6 2 4s 0.04353 0.00500 -0.000 0.000 0.005
6 3 4py 1.70676 0.00473 0.000 0.004 0.003
6 4 4pz 1.69928 0.02197 0.003 -0.004 -0.021
6 5 4px 1.49974 0.05085 -0.002 -0.000 -0.051
6 6 4py 0.03374 0.00687 0.000 -0.001 -0.007
6 7 4pz 0.01448 0.00779 -0.001 0.001 -0.008
6 8 4px 0.10760 0.00109 0.000 -0.000 0.001
6 9 4Pdxy 0.01234 0.00250 -0.000 0.000 0.003
6 10 4Pdyz 0.00890 0.00145 0.000 -0.000 0.001
6 11 4Pdz2 0.01205 0.00248 0.000 -0.000 0.002
6 12 4Pdxz 0.00948 0.00202 0.000 -0.000 0.002
6 13 4Pdx2-y2 0.01163 0.00265 -0.000 0.000 0.003
6 Total 7.03127 0.07825 0.000 -0.000 -0.078
7 1 4s 1.87175 0.01135 0.000 0.000 -0.011
7 2 4s 0.04353 0.00500 -0.000 -0.000 0.005
7 3 4py 1.70681 0.00476 0.000 -0.004 0.003
7 4 4pz 1.69918 0.02200 0.003 0.004 -0.021
7 5 4px 1.49979 0.05083 -0.002 0.000 -0.051
7 6 4py 0.03374 0.00688 0.000 0.001 -0.007
7 7 4pz 0.01451 0.00779 -0.001 -0.001 -0.008
7 8 4px 0.10759 0.00108 0.000 0.000 0.001
7 9 4Pdxy 0.01234 0.00250 -0.000 -0.000 0.003
7 10 4Pdyz 0.00890 0.00145 0.000 0.000 0.001
7 11 4Pdz2 0.01206 0.00248 0.000 0.000 0.002
7 12 4Pdxz 0.00947 0.00202 0.000 0.000 0.002
7 13 4Pdx2-y2 0.01163 0.00265 -0.000 -0.000 0.003
7 Total 7.03129 0.07822 0.000 0.000 -0.078
8 1 4s 1.87175 0.01135 -0.000 0.000 -0.011
8 2 4s 0.04353 0.00500 0.000 -0.000 0.005
8 3 4py 1.39630 0.07758 0.000 0.000 -0.078
8 4 4pz 1.69926 0.02199 -0.005 0.000 -0.021
8 5 4px 1.81029 0.02984 0.004 -0.000 0.030
8 6 4py 0.14449 0.00486 -0.000 -0.000 0.005
8 7 4pz 0.01448 0.00779 0.001 0.000 -0.008
8 8 4px -0.00319 0.01075 -0.001 0.000 -0.011
8 9 4Pdxy 0.01128 0.00272 -0.000 -0.000 0.003
8 10 4Pdyz 0.00976 0.00230 -0.000 -0.000 0.002
8 11 4Pdz2 0.01205 0.00248 -0.000 -0.000 0.002
8 12 4Pdxz 0.00861 0.00117 -0.000 -0.000 0.001
8 13 4Pdx2-y2 0.01269 0.00243 0.000 -0.000 0.002
8 Total 7.03130 0.07826 -0.001 0.000 -0.078
----------------------------------------------------------------
Total 54.00000 6.00344 -0.001 -0.000 6.003
outcoor: Relaxed atomic coordinates (fractional):
0.00262400 -0.00257239 -0.00069309 1 1 Cr
0.66929792 0.33075224 -0.00069434 1 2 Cr
0.33594934 0.01919050 -0.04906460 2 3 Br
-0.01918311 0.30894337 -0.04907106 2 4 Br
0.69109701 0.66408250 -0.04906911 2 5 Br
0.33597641 0.30900047 0.04767421 2 6 Br
0.69111178 0.01925173 0.04768331 2 7 Br
-0.01915480 0.66409476 0.04767870 2 8 Br
outcell: Unit cell vectors (Ang):
6.451074 0.000000 0.000000
-3.225537 5.586794 0.000000
0.000000 0.000000 29.999449
outcell: Cell vector modules (Ang) : 6.451074 6.451074 29.999449
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 1081.2047
coxmol: Writing XMOL coordinates into file CrBr3.xyz
siesta: Program's energy decomposition (eV):
siesta: Ebs = -595.294189
siesta: Eions = 3665.641087
siesta: Ena = 395.090430
siesta: Ekin = 1882.332660
siesta: Enl(+so)= -703.321581
siesta: Eso(nil)= 0.000000
siesta: Edftu = 0.000000
siesta: DEna = 9.922259
siesta: DUscf = 8.219515
siesta: DUext = 0.000000
siesta: Ex = -1754.214831
siesta: Ec = -105.589870
siesta: Exc = -1859.804701
siesta: EbV = 0.000000
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -3933.202505
siesta: Etot = -3933.202505
siesta: FreeEng = -3933.202505
siesta: Final energy (eV):
siesta: Band Struct. = -595.294189
siesta: Kinetic = 1882.332660
siesta: Hartree = 13151.531777
siesta: Edftu = 0.000000
siesta: Eso(nil) = 0.000000
siesta: Ext. field = 0.000000
siesta: Exch. = -1754.214831
siesta: Corr. = -105.589870
siesta: Bulk bias = 0.000000
siesta: Exch.-corr. = -1859.804701
siesta: Ion-electron = -27939.875121
siesta: Ion-ion = 10832.612879
siesta: Ekinion = 0.000000
siesta: D3 dispersion = 0.000000
siesta: Total = -3933.202505
siesta: Fermi = -4.708080
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.000021 0.000038 0.000000
siesta: 0.000038 0.000024 0.000002
siesta: 0.000000 0.000002 -0.000035
siesta: Constrained stress tensor (static) (eV/Ang**3):
siesta: 0.000002 0.000000 0.000000
siesta: 0.000000 0.000002 0.000000
siesta: 0.000000 0.000000 0.000000
siesta: Cell volume = 1081.204706 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00000011 0.00000011 Ry/Bohr**3
siesta: 0.00001049 0.00000992 eV/Ang**3
siesta: 0.01680001 0.01588692 kBar
(Free)E+ p_basis*V_orbitals = -3921.595365
(Free)Eharris+ p_basis*V_orbitals = -3921.595365
spin moment: {S} , |S| = { -0.00099 -0.00047 6.00344 } 6.00344
siesta: Electric dipole (a.u.) = 0.000000 -0.000000 0.000019
siesta: Electric dipole (Debye) = 0.000000 -0.000000 0.000048
dhscf: Vacuum level (max, mean) = 0.103040 0.102393 eV
cite: Please see "CrBr3.bib" for an exhaustive BiBTeX file.
cite: Please clearly indicate Siesta version in published work: 5.0.0-beta1-12-gef6c8d366
cite: This calculation has made use of the following articles
cite: which are encouraged to be cited in a published work.
Primary SIESTA paper
DOI: www.doi.org/10.1088/0953-8984/14/11/302
Spin-orbit coupling (off-site approximation)
DOI: www.doi.org/10.1088/0953-8984/24/8/086005
>> End of run: 22-OCT-2024 14:39:55
Job completed
WriteCoorInitial T
DM.MixingWeight 0.3
DM.Tolerance 1.d-4
SCF.H.Converge True
SCF.H.Tolerance 1.d-5 eV
SCF.Mix hamiltonian
WriteMDhistory T
Number_of_species 2
SystemLabel CrBr3
PAO.BasisSize DZP
SolutionMethod diagon
MaxSCFIterations 350
UseSaveData T
MD.UseSaveXV T
DM.NumberPulay 3
MeshCutoff 1300. Ry
NumberOfAtoms 8
ElectronicTemperature 10 K # Temp. for Fermi smearing
DM.InitSpin.AF True
SCF.Mixer.Weight 0.2
SCF.Mixer.Kick 20
SCF.Mixer.History 8
#%block DM.InitSpin
#%endblock DM.InitSpin
WriteMullikenPop 1
SaveTotalPotential True
SaveElectrostaticPotential True
# ----------------
# BASIS DEFINITION
# ----------------
# Basis
PAO.SplitNorm 0.15
PAO.SplitNormH 0.5
PAO.EnergyShift 20 meV
%block PAO.Basis # Define Basis set
Cr 3
n=4 0 2
9.7 8.00
n=4 1 1
14.1
n=3 2 2
7.2 3.91
Br 2 # Species label, number of l-shells
n=4 0 2 # n, l, Nzeta
5.310 3.472
1.000 1.000
n=4 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.991 4.033
1.000 1.000
%endblock PAO.Basis
%block Geometry.Constraints
cell-angle gamma
cell-vector C
%endblock Geometry.Constraints
LatticeConstant 6.47 Ang
%block LatticeVectors
1.000000000 0.000000000 0.000000000
-0.500000000 0.866025404 0.000000000
0.000000000 0.000000000 4.6367
%endblock LatticeVectors
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.000003318 -0.000003321 -0.000000001 1
0.666663401 0.333336601 -0.000000001 1
0.333328439 0.014074313 -0.048338100 2
-0.014069733 0.319263620 -0.048338100 2
0.680740971 0.666661782 -0.048338100 2
0.333338217 0.319259032 0.048338100 2
0.680736378 0.014069730 0.048338100 2
-0.014074312 0.666671560 0.048338100 2
%endblock AtomicCoordinatesAndAtomicSpecies
%block Chemical_Species_label
1 24 Cr
2 35 Br
%endblock Chemical_Species_label
%block kgrid.MonkhorstPack
90 0 0
0 90 0
0 0 1
%endblock kgrid.MonkhorstPack
SaveHS T
NetCDF CDF4
CDF.Save true
Write.DM.NetCDF T
Write.DMHS.NetCDF T
CDF.Grid.Precision double
CDF.Save
Diag.ParallelOverK True
PAO.OldStylePolOrbs False
SpinOrbit T
#PAO.SplitNorm 0.20
MD.VariableCell T
MD.TypeOfRun cg
MD.NumCGsteps 1000
MD.MaxCGDispl 0.001 Ang
MD.MaxForceTol 0.001 eV/Ang
MD.MaxStressTol 0.05 GPa
WriteCoorXmol T
WriteForces T
AllocReportLevel 2
WriteMDhistory T
WriteMDXmol T
xc.functional GGA
xc.authors PBE
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