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. =============================================================================== 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 =============================================================================== 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: _________________________________________________________________________ =============================================================================== 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 =============================================================================== 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 refcount: 1> new_DM -- step: 1 Initializing Density Matrix... Attempting to read DM from file... Failed... DM filled with atomic data: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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