DOS is sensetive to Kpoint. increase kpoint in the input file.
________________________________ From: gagan juneja <[email protected]> To: [email protected] Sent: Tuesday, August 27, 2013 12:48 AM Subject: [SIESTA-L] kindly mail fdf file for graphene 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
