Dear Siesta Users
I'm having trouble to write ' WaveFuncKPoint'.i red manual but i did not
understand.
my .fdf is:
SystemLabel graphene
NumberOfAtoms 2
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel
PAO.Basis <basis.fdf
%block kgrid_Monkhorst_Pack
10 0 0 0.5
0 10 0 0.5
0 0 1 0.5
%endblock kgrid_Monkhorst_Pack
MeshCutoff 210. Ry
LatticeConstant 2.709 Ang
%block LatticeVectors
0.500000 0.86600 0.00000
-0.500000 0.86600 0.00000
0.00000 0.000000 10.00000
%endblock LatticeVectors
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
0.0 0.5773 0.000000 1
0.0 1.1547 0.000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
SpinPolarized false
xc.functional GGA
xc.authors PBE
SolutionMethod diagon
MaxSCFIterations 200
DM.MixingWeight 0.20
DM.Tolerance 1.d-5
DM.NumberPulay 4
ElectronicTemperature 300 K
DM.UseSaveDM true
UseSaveData true
WriteMullikenPop 1
%block BandLines
1 1.000000 0.577350 0.0000 M
25 0.000000 0.000000 0.0000 \Gamma
20 0.666667 1.154700 0.0000 K
10 1.000000 0.577350 0.0000 M
%endblock BandLines
WriteWaveFunctions true
Best Regards,
Reyhaneh
