Hi every bodyI am a Ph.D student and I am trying to calculate the changes that adsorption of different gas atom can create on graphene surface. I tried the "NO" and "NO2" as the adsorbent, but my calculation doesnt converg. can any boy tell me how to solve my problem. may be I have to change a parameter or add a parameter. here is a part of my fdf file SystemName G+no2
SystemLabel G+no2 NumberOfAtoms 193 NumberOfSpecies 3 %block ChemicalSpeciesLabel 1 6 C # Species index, atomic number, species label 3 7 N 4 8 O %endblock ChemicalSpeciesLabel LatticeConstant 24.62942691 Ang ## This is only valid for graphene case %block LatticeVectors 1 0.00 0.00 -0.5 0.866 0.00 0.00 0.00 1 %endblock LatticeVectors AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies ... %endblock AtomicCoordinatesAndAtomicSpecies DM.UseSaveDM T XC.functional GGA XC.authors PBE %block kgrid_Monkhorst_Pack 10 0 0 0.0 0 10 0 0.0 0 0 1 0.0 %endblock kgrid_Monkhorst_Pack %block ProjectedDensityOfStates -10.00 8.00 0.04 5000 eV %endblock ProjectedDensityOfStates %block PAO.BasisSizes C DZP O DZP N DZP %endblock PAO.BasisSizes SpinPolarized .true. MeshCutoff 250.0 Ry DM.UseSaveDM T MD.UseSaveXV T UseSaveData T #SaveHS T #COOP.Write T BandLinesScale ReciprocalLatticeVectors %block BandLines 1 0 0 0 # X-point 35 0.3333 -0.66667 0.0 # Gamma-point 35 0.5 -0.5 0.0 # X-point 35 0 0 0 %endblock BandLines WriteBands True MaxSCFIterations 70 # Maximum number of SCF iter DM.Tolerance 0.0001 # Tolerance in maximum difference DM.MixingWeight 0.081200000000 # New DM amount for next SCF cycle DM.NumberPulay 6 SolutionMethod Diagon # OrderN or Diagon %block LocalDensityOfStates -4 1 eV %endblock LocalDensityOfStates SaveRho T LongOutput T MD.TypeOfRun CG MD.NumCGsteps 0
