hi ever body I am a new user and I am working on graphen single layer. I rune siesta and get some results and by my results I draw the band diagram but it has problem. it doesn`t show any pi band. and I have a great gap arround my fermi energy. can any one tell me what I have to do to get the right result for band structure.
this is my fdf file. SystemName graphene SystemLabel graphene NumberOfAtoms 2 NumberOfSpecies 1 %block ChemicalSpeciesLabel 1 6 C # Species index, atomic number, species label %endblock ChemicalSpeciesLabel LatticeConstant 2.46 Ang ## This is only valid for graphene case %block LatticeVectors 0.86600 0.500000 0.00000 0.86600 -0.500000 0.00000 0.00000 0.00 10.0000 %endblock LatticeVectors AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.00000 0.00000 0.00000 1 1.420282 0.00000 0.00000 1 %endblock AtomicCoordinatesAndAtomicSpecies # %block PAO.Basis # Define Basis set # C 2 # Species label, number of l-shells # n=2 0 1 # n, l, Nzeta # 4.088 # 1.000 # n=2 1 1 # n, l, Nzeta, Polarization, NzetaPol # 4.870 # 1.000 # %endblock PAO.Basis XC.functional GGA XC.authors PBE #XC.functional LDA #XC.authors CA %block kgrid_Monkhorst_Pack 30 0 0 0.0 0 30 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 200.0 Ry %block ProjectedDensityOfStates -20.00 20.00 0.2 5000 eV %endblock ProjectedDensityOfStates # %block LocalDensityOfStates #-10.00 5.00 eV # %endblock LocalDensityOfStates %block BandLines 1 0.3333333333 0.6666666667 0.0000000000 K 50 0.0000000000 0.0000000000 0.0000000000 gama 50 0.0000000000 0.6666666667 0.0000000000 M 50 0.3333333333 0.6666666667 0.0000000000 K %endblock BandLines 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 MD.NumCGsteps 550 # Number of CG steps for LongOutput T MD.UseSaveCG T
