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dos.fdf
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dos.fdf
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#======================================================#
# Script:FDF PDOS calculations for XXX molecule #
# By Pritam Kumar Panda
# Dept. Of Physics and Astronomy
# Materials Theory Group
# Uppsala University
# Email:pritampkp15@gmail.com
#------------------------------------------------------#
# See coloumn PDOS to increase k points
# -- NAME & LABEL --
SystemName XX PDOS calculations
SystemLabel bulk
# -- MATERIAL --
NumberOfSpecies XX
NumberOfAtoms XX
%block Chemical_Species_label
1 XX XX
2 XX XX
%endblock Chemical_Species_label
# -- CELL-ATOMIC-POSITION --
LatticeConstant 1.0 Ang
%block LatticeVectors
XXXX XXXX XXXXX
XXXX XXXX XXXXX
XXXX XXXX XXXXX
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
XXX XXXX XXX 1
XXX XXXX XXX 1
XXX XXXX XXX 2
XXX XXXX XXX 2
%endblock AtomicCoordinatesAndAtomicSpecies
# -- MONKHORST-PACK --
%block kgrid_Monkhorst_Pack
XX 0 0 0.0
0 XX 0 0.0
0 0 XX 0.0
%endblock kgrid_Monkhorst_Pack
# -- SELF-CONSISTENT FIELD --
MeshCutoff XXX Ry
PAO.BasisType split
PAO.BasisSize DZP
PAO.EnergyShift 0.03 eV
XC.functional GGA
XC.authors PBE
MaxSCFIterations XXX
SolutionMethod diagon
# -- SELF-CONSISTENT FIELD-MIXING --
DM.MixingWeight 0.02
DM.NumberPulay 3
DM.Tolerance 1.d-5
# -- MOLECULAR DYNAMICS-CONJUGATE-GRADIENT-METHOD --
MD.TypeOfRun CG
MD.NumCGsteps 0
MD. MaxForceTol 0.04 eV/Ang
MD.VariableCell T
MD.ConstantVolume F
MD.UseSaveXV T
MD.UseSaveCG T
WriteMDHistory T
WriteMDXMol T
# -- SPIN FIELD --
SpinPolarized F #If spin polarized the use T
FixSpin F #for magnetic systems
NonCollinearSpin F #for magnetic systems
DM.InitSpinAF F #for magnetic systems
# -- SAVING DENSITY-MATRIX & FOR POST RUN --
ON.UseSaveLWF T
DM.UseSaveDM T
UseSaveData T
LongOutput T
# -- SAVING WAVE/BAND/EIGEN/KPOINTS/ANIMATION INFORMATION --
WriteKbands F
WriteBands T
WriteCoorXmol T
WriteCoorStep T
WriteKpoints T
WriteCoorCerius T
WriteHS T
WriteForces T
WriteMullikenPop 1
SaveHS T
XML.Write T
SaveBaderCharge T
WriteSiestaDim T
# -- BAND-STRUCTURE-ANALYSIS --
BandLinesScale pi/a
%block BandLines
1 0.0000 0.0000 0.5000 A
20 0.5000 0.0000 0.5000 L
25 0.5000 0.0000 0.0000 M
30 0.0000 0.0000 0.0000 \Gamma
35 0.0000 0.0000 0.5000 A
40 0.6666 0.3333 0.5000 H
45 0.6666 0.3333 0.0000 K
50 0.0000 0.0000 0.0000 \Gamma
%endblock BandLines
# -- CHARGE-DENSITIES AND POTENTIALS FOR MACROWAVE --
SaveRho T
SaveDeltaRho T
SaveTotalPotential T
SaveIonicCharge T
SaveElectrostaticPotential T
SaveTotalCharge T
# -- PSUEDOPOTENTIALS-EXTRAINFO --
WriteIonPlotFiles F
WriteHirshfeldPop F
Atom.Debug.KB.Generation F
# -- PROJECTED DENSITY OF STATES --
LocalDensityOfStates T
%block ProjectedDensityOfStates
-20.00 10.00 0.200 1000 eV
%endblock ProjectedDensityOfStates
%block LocalDensityOfStates
-5.00 0.00 eV
%endblock LocalDensityOfStates
%block PDOS.kgrid_Monkhorst_Pack
XX 0 0 0.0
0 XX 0 0.0
0 0 XX 0.0
%endblock PDOS.kgrid_Monkhorst_Pack