SystemName  graphene
SystemLabel graphene
NumberOfAtoms    2
NumberOfSpecies  1
LatticeConstant 2.461200004 Ang
%block LatticeVectors
   0.86602540  -0.50000000   0.00000000
   0.00000000   1.00000000   0.00000000
   0.00000000   0.00000000  15.00000000
%endblock LatticeVectors
%block ChemicalSpeciesLabel
  1   6   C
%endblock ChemicalSpeciesLabel
%block AtomicMass
  1 12.01
%endblock AtomicMass
AtomicCoordinatesFormat  ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
     0.00000000    0.00000000    0.00000000  1
    -0.28867513    0.50000000    0.00000000  1
%endblock AtomicCoordinatesAndAtomicSpecies
SpinPolarized     F
FixSpin           F
PAO.BasisType    split
PAO.EnergyShift  0.001 Ry
PAO.SplitNorm    0.15
%block PAO.BasisSizes
 C   DZP
%endblock PAO.BasisSizes
XC.functional          GGA
XC.authors             PBE
MeshCutoff            360.0 Ry
SolutionMethod         diagon
ElectronicTemperature  300 K
# kgrid_cutoff          15.0 Ang
NetCharge              0.0
DM.NumberPulay         7
DM.MixSCF1             T
DM.PulayOnFile         F
DM.MixingWeight        0.25
DM.NumberKick          0
# DM.KickMixingWeight    0.062
# DM.Tolerance           0.00010
# DM.EnergyTolerance     0.00001 eV
%block kgrid_Monkhorst_Pack
 100    0    0  0.5
   0  100    0  0.5
   0    0    1  0.5
%endblock kgrid_Monkhorst_Pack
MD.TypeOfRun      CG
MD.VariableCell   T
MD.NumCGSteps     0
MD.MaxForceTol         0.02   eV/Ang
MD.MaxStressTol        0.0001 eV/Ang**3 # Tolerance in the maximum
                                        #   stress in a MD.VariableCell CG optimi.
%block GeometryConstraints              # Constraints impossed on
    stress     4   5   6                #   the shear stresses, 4=yz, 5=xz, 6=xy
%endblock GeometryConstraints
DM.UseSaveDM      T
UseSaveData       F
MD.UseSaveXV      F
MD.UseSaveCG      F
# LongOutput T <=> all next == T
WriteCoorStep       T
WriteForces         T
WriteKpoints        T
WriteEigenvalues    F
WriteKbands         F
W WriteBands          F
# WriteWaveFunctions  F
WriteMullikenPop    1
WriteMDhistory      T
WriteCoorXmol       T
WriteXML            F
MaxSCFIterations   50
ParallelOverK       T
#------------------------------------------
%block ProjectedDensityOfStates
  -25.0  15.0  0.1  40000   eV
%endblock ProjectedDensityOfStates
WriteBands          True
BandLinesScale      pi/a               # Default Value
%block BandLines
    1  1.1547  0.0000  0.0000  \M
  300  0.0000  0.0000  0.0000  \Gamma
  346  1.1547  0.6667  0.0000  \K
  150  1.1547  0.0000  0.0000  \M
%endblock BandLines
WriteWaveFunctions        True
WaveFuncKPointsScale      pi/a
%block WaveFuncKPoints
  1.1547  0.0000  0.0000  # \M
  0.0000  0.0000  0.0000  # \Gamma
  1.1547  0.6667  0.0000  # \K
%endblock  WaveFuncKPoints
Save.RHO            T
Save.DeltaRHO       T
Save.TotalPotential T
Write.Denchar T