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