can anyone suggest me whats the problem in following fdf file as DOS plots
could not be drawn accurately..fermi energy by this file is at -3.9680...
SystemName grLDA
SystemLabel grLDA
NumberOfAtoms 2
NumberOfSpecies 1
#########################################
%block ChemicalSpeciesLabel
1 6 C # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
#########################################
AtomicCoordinatesFormat = Ang
AtomCoorFormatOut = Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000000 1.408735 4.88000 1
1.22000 0.704367 4.88000 1
%endblock AtomicCoordinatesAndAtomicSpecies
#########################################
LatticeConstant 2.46 Ang
%block LatticeVectors
1.0000000000000000 0.0000000000000000 0.0000000000000000
-0.5000000000000000 0.8660254037999999 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.0000000000000000
%endblock LatticeVectors
#########################################
XC.functional = LDA
XC.authors = CA
#########################################
WriteForces =.true.
WriteCoorStep = .true.
#########################################
MaxSCFIterations = 100
SolutionMethod = diagon
MeshCutoff = 200 Ry
#########################################
DM.NumberKick = 20 # skip mixing every numberkick steps
DM.NumberPulay = 10 # last number of steps used in pulay mixing
DM.MixingWeight=0.1
DM.Tolerance=0.00005
WriteMullikenPop = 1
#########################################
%block ProjectedDensityOfStates
-20.00 10.00 0.200 500 eV
%endblock ProjectedDensityOfStates
WriteKpoints = .true.
BandLinesScale= ReciprocalLatticeVectors
%block BandLines
1 0.0000000000 0.0000000000 0.0000000000 K.1
25 0.5000000000 0.0000000000 0.0000000000 K.2
25 0.3333333333 0.3333333333 0.0000000000 K.4
25 0.0000000000 0.0000000000 0.0000000000 K.5
%endblock BandLines
##addedbyme#####################
%block SuperCell
4 0 0
0 4 0
0 0 1
%endblock SuperCell
WriteCoorXmol true
MD.TypeOfRun CG
MD.NumCGsteps 500
WriteCoorInital true
%block kgridMonkhorstPack
1 0 0 0.0
0 1 0 0.0
0 0 1 0.0
%endblock kgridMonkhorstPack
SpinPolarized T
MD.MaxForceTol 0.04 eV/Ang
