hi every body. I tried to do some calculation for armchair graphene nano ribbons. My results shows that it is a metal. but we know it is semiconductor with the energy gap. I don`t have a energy gap arround the fermi energy. can any body helps me to get the right results? here is the fdf that I used. SystemName AGNR
SystemLabel AGNR NumberOfAtoms 6 NumberOfSpecies 1 %block ChemicalSpeciesLabel 1 6 C # Species index, atomic number, species label %endblock ChemicalSpeciesLabel LatticeConstant 4.287 Ang ## This is only valid for graphene case %block LatticeVectors 1.00 0.00000 0.00000 0.0000 15.00 0.00000 0.00000 0.00 15.1110000 %endblock LatticeVectors AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.71400 0.00000 0.00000 1 2.143 0.00000 0.00000 1 0.0000 1.240 0.00000 1 2.859 1.24 0.00 1 0.71400 2.4750 0.00000 1 2.143 2.4750 0.00000 1 %endblock AtomicCoordinatesAndAtomicSpecies XC.functional GGA XC.authors PBE %block kgrid_Monkhorst_Pack 30 0 0 0.0 0 1 0 0.0 0 0 1 0.0 %endblock kgrid_Monkhorst_Pack %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 MeshCutoff 600.0 Ry %block ProjectedDensityOfStates -30.00 30.00 0.2 5000 eV %endblock ProjectedDensityOfStates # %block LocalDensityOfStates #-10.00 5.00 eV # %endblock LocalDensityOfStates 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
