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
