Dear Navaratnarajah Kuganathan,
I think you should pay attention to the following things:
1) you have to obtain a ground state electron density first of all,
and then use it for band structure calculations.
2) you have to describe properly the coordinates for high-symmetry
k-points in the Brillouin zone (using BandLinesScale variable).
Best regards,
K.R.
Dear SIrs,
I managed to do calculation on 3D graphite .I wanted to see the band structure
particularly from K to Gamma.Following is my input file.But I could not obtain
any good band structure for 3D graphite.And also any ideas to reduce the number
of band lines.
Sincerely
Kugan
#
# FDF file for Graphite
# NumCG = 50!!!
SystemLabel Graphite
NumberOfAtoms 4 # Number of atoms
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel
EnergyShift 70meV
SplitNorm 0.15
PAO.Basis < C_Basis.fdf # contains optimized basis
# Lattice, coordinates, k-sampling
LatticeConstant 2.461 Ang
%block LatticeParameters
1.0000 1.0000 2.7257 90. 90. 120.
%endblock LatticeParameters
%block LocalDensityOfStates
-10.0 20.0 eV
%endblock LocalDensityOfStates
%block ProjectedDensityOfStates
-20.0 10.00 0.200 500 eV
%endblock ProjectedDensityOfStates
#kgid cutoff 18.00 Ang
%block kgrid_Monkhorst_Pack
25 0 0 0.0
0 25 0 0.0
0 0 5 0.0
%endblock kgrid_Monkhorst_Pack
%block BandLines
1 0.00 1.00 0.00 K
14 0.00 0.00 0.00 \Gamma
%endblock BandLines
WriteBands .true.
SolutionMethod diagon
ElectronicTemperature 300.0 K # default = 300 K
# DFT, Grid, SCF
XC.functional LDA # Exchange-correlation functional type
XC.authors CA # Particular parametrization of xc func
SpinPolarized F # Spin unpolarized calculation
MeshCutoff 100. Ry # Equivalent planewave cutoff for the grid
MaxSCFIterations 800 # Maximum number of SCF iterations per step
DM.MixingWeight 0.05 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum difference
# between input and output DM
DM.NumberPulay 3 # Number of SCF steps between pulay mixing
# Molecular dynamics and relaxations
MD.TypeOfRun cg # Type of dynamics:
MD.VariableCell F
MD.NumCGSteps 0
MD.MaxStressTol 0.02 GPa
MD.TargetPressure 0.00 GPa
# Output options
WriteCoorInitial T
WriteCoorStep T # must be set true to write coords at each
relax step to .ANI file
WriteForces T
WriteKpoints F
WriteEigenvalues F # use with eig2dos to plot density of states
WriteKbands F
WriteBands T
WriteMullikenPop 1 # Write Mulliken Population Analysis
WriteCoorXmol F
WriteCoorCerius T # writes final coordinats for Cerius
WriteMDCoorXmol F
WriteDM T # true is default - allows for a restart using
DM from previous run
WriteMDhistory F
WriteCoorXmol F
# Options for saving/reading information
DM.UseSaveDM T # Use DM Continuation files (use for restarting
jobs)
MD.UseSaveXV T # Use stored positions and velocities (use for
restart jobs)
UseSaveData T # useful if a restart is needed
MD.UseSaveCG F # Use stored positions and velocities
SaveRho T # Write valence pseudocharge at the mesh
SaveDeltaRho T # Write RHOscf-RHOatm at the mesh
SaveElectrostaticPotential F # Write the total elect. pot. at the mesh
SaveTotalPotential F # Write the total pot. at the mesh
WriteSiestaDim F # Write minimum dim to siesta.h and stop
WriteDenchar T # Write information for DENCHAR
AtomicCoorFormatOut Ang #coordinates output (following SIESTA calc) in
Angstrom
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.0000 0.0000 0.0000 1
0.0000 0.0000 0.5000 1
0.3333 0.6667 0.0000 1
0.6667 0.3333 0.5000 1
%endblock AtomicCoordinatesAndAtomicSpecies
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Theoretische Physik, Universität Regensburg
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