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

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
WriteBands          F
WriteWaveFunctions  F
WriteMullikenPop    1

WriteMDhistory      T
WriteCoorXmol       T

WriteXML            F

MaxSCFIterations   50


%block ProjectedDensityOfStates
  -25.0  10.0  0.1  35000   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
  300  0.0000  1.3333  0.0000  \K
  300  1.1547  0.0000  0.0000  \M
%endblock BandLines
#    1  1.1547  0.0000  0.0000  M
#  300  0.0000  0.0000  0.0000  \Gamma
#  300  0.0000  1.3333  0.0000  K

WriteWaveFunctions        True
WaveFuncKPointsScale      pi/a
%block WaveFuncKPoints
  1.1547  0.0000  0.0000  # \M
  0.0000  0.0000  0.0000  # \Gamma
  0.0000  1.3333  0.0000  # \K
%endblock  WaveFuncKPoints


save-rho T
save-delta-rho T
save-total-potential T

Write.Denchar T
#------------------------------------------
Denchar.TypeOfRun          2D
Denchar.PlotCharge          T
Denchar.PlotWaveFunctions   T

Denchar.CoorUnits      Ang          # Format for coordinate of the points Bohr, Ang
Denchar.DensityUnits   Ele/Ang**3   # Units of Charge Density Ele/bohr**3, Ele/Ang**3, Ele/UnitCell


# x: rcc / 2 = 0.710487
# y: rcc / 2 * sqrt(3) = 1.23060
# z: 1.00000
Denchar.PlaneGeneration    NormalVector
%block Denchar.CompNormalVector
       0.00000     1.00000     0.00000
%endblock Denchar.CompNormalVector

%block Denchar.PlaneOrigin
       0.00000     0.00000     0.00000
%endblock Denchar.PlaneOrigin

%block Denchar.X-Axis
       1.00000     0.00000     0.00000
%endblock Denchar.X-Axis

Denchar.MinX            0.000000 Ang     # Minimum coord of the window in X-dir
Denchar.MaxX            4.262923 Ang     # Maximum coord of the window in X-dir

Denchar.MinY           -4.262923 Ang    # Minimum coord of the window in Y-dir
Denchar.MaxY            4.262923 Ang    # Maximum coord of the window in Y-dir

Denchar.NumberPointsX    301        # Number of points in X-axis
Denchar.NumberPointsY    151        # Number of points in Y-axis