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relax.fdf
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relax.fdf
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#======================================================#
# Script:FDF relaxation for XXX molecule #
# By Pritam Kumar Panda
# Dept. Of Physics and Astronomy
# Materials Theory Group
# Uppsala University
# Email:[email protected]
#------------------------------------------------------#
# -- NAME & LABEL --
SystemName XX unit cell relaxation
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 XX 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
DM.Require.Energy.Convergence T
DM.Energy.Tolerance 1.e-5 eV
SCF.MixAfterConvergence F
# -- MOLECULAR DYNAMICS-CONJUGATE-GRADIENT-METHOD --
MD.TypeOfRun CG
MD.NumCGsteps XXX
MD.MaxForceTol 0.04
MD.VariableCell T
MD.ConstantVolume F
MD.UseSaveXV T
MD.UseSaveCG T
MD.MaxStressTol 0.0010
WriteMDHistory T
WriteMDXMol T
MD.MaxCGDispl 0.02 Bohr
# -- 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
# -- 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
# -- PSUEDOPOTENTIALS-EXTRAINFO --
WriteIonPlotFiles F
WriteHirshfeldPop F
Atom.Debug.KB.Generation F
# -- GEOMETRY CONSTRAINTS --
%block GeometryConstraints # Constraints impossed on
position X X # the atomic positions
stress X X X # the shear stresses
%endblock GeometryConstraints