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denchar.fdf
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#======================================================#
# Script:Denchar calculations for XXX molecule #
# By Pritam Kumar Panda
# Dept. Of Physics and Astronomy
# Materials Theory Group
# Uppsala University
# Email:[email protected]
#After successful run of SCF calculation, project this den char file to produce denchar files.
#------------------------------------------------------#
# -- NAME & LABEL --
SystemName XX Denchar calculations
SystemLabel bulk
# -- MATERIAL --
NumberOfSpecies XX
NumberOfAtoms XX
%block Chemical_Species_label
1 XX XX
2 XX XX
%endblock Chemical_Species_label
# -- DENCHAR —-
WriteDenchar T
Denchar.TypeOfRun 3D # use 2D if you want 2D
Denchar.PlotCharge T
Denchar.CoorUnits Ang
Denchar.DensityUnits Ele/Ang**3
Denchar.MinX -5.0 bohr
Denchar.MaxX 5.0 bohr
Denchar.MinY -5.0 bohr
Denchar.MaxY 5.0 bohr
Denchar.NumberPointsX 40
Denchar.NumberPointsY 40
Denchar.PlaneGeneration ThreeAtomicIndices
Denchar.PlotWaveFunctions T
%block Denchar.Indices3Atoms
1 2 3
%endblock Denchar.Indices3Atoms
# -- WAVEFUNCTIONS-OF-BANDS --
WFS.Write.For.Bands T
COOP.Write T
WriteWaveFunctions T
%block WaveFuncKPoints
0.0000 0.0000 0.0000 from 1 to 5
%endblock WaveFuncKPoints
# -- CHARGE-DENSITIES AND POTENTIALS FOR MACROWAVE --
SaveRho T
SaveDeltaRho T
SaveTotalPotential T
SaveIonicCharge T
SaveElectrostaticPotential T
SaveTotalCharge T
SaveRhoXC T
# -- PSUEDOPOTENTIALS-EXTRAINFO --
WriteIonPlotFiles F
WriteHirshfeldPop F
Atom.Debug.KB.Generation F