hi,I just tried to run a supercell of graphene with 210 atoms. but my run doesn`t converg and it also runs so slow. do I have to add any extra line to my fdf to get the here is my fdf SystemName graphene
SystemLabel graphene NumberOfAtoms 210 NumberOfSpecies 1 %block ChemicalSpeciesLabel 1 6 C # Species index, atomic number, species label %endblock ChemicalSpeciesLabel LatticeConstant 1 Ang ## This is only valid for graphene case %block LatticeVectors 27.600 0.00 0.00 0.00 21.3 0.00 0.00 0.00 20.00 %endblock LatticeVectors AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies ...... %endblock AtomicCoordinatesAndAtomicSpecies XC.functional GGA XC.authors PBE %block kgrid_Monkhorst_Pack 5 0 0 0.0 0 5 0 0.0 0 0 1 0.0 %endblock kgrid_Monkhorst_Pack %block ProjectedDensityOfStates -15.00 10.00 0.1 5000 eV %endblock ProjectedDensityOfStates %block PAO.Basis # Define Basis set C 2 # Species label, number of l-shells n=2 0 2 # n, l, Nzeta 4.192 3.432 1.000 1.000 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.994 3.563 1.000 1.000 %endblock PAO.Basis SpinPolarized .true. MeshCutoff 350.0 Ry #BandLinesScale ReciprocalLatticeVectors #%block BandLines 1 0.5 0.0 0.0 # X-point 20 0.0 0.0 0.0 # Gamma-point 20 0.5 0.0 0.0 # X-point #%endblock BandLines #WriteBands True MaxSCFIterations 500 # Maximum number of SCF iter DM.Tolerance 0.0001 # Tolerance in maximum difference DM.MixingWeight 0.12 # New DM amount for next SCF cycle #DM.NumberPulay 4 SolutionMethod Diagon # OrderN or Diagon LongOutput T
