Hello, I' m trying to calculate ZB CdSe bands using TM pseudos
downloaded from the
SIESTA web. I' m doing the calculation at the exp lattice constant of
6.05 A.
I get
1. a large gap around 1.2eV (using standard CA LDA should be 0.7eV),
reducing only a bit by enlarging pao basis (e.g. energyshift to 10meV) ,
so it's not a problem of basis
2. 5 'fake' bands around -8 eV below valence band top at Gamma.
(should be deeper by about 4 eV, guess from Cd d orbitals, and quite
flatter)
LatticeConstant 6.05 Ang
%block LatticeVectors
0.500 0.500 0.000
0.000 0.500 0.500
0.500 0.000 0.500
%endblock LatticeVectors
MeshCutoff 100.0 Ry
MaxSCFIterations 50
DM.MixingWeight 0.1
DM.NumberPulay 3
DM.Tolerance 1.d-8
%block kgrid_Monkhorst_Pack
4 0 0 0.
0 4 0 0.
0 0 4 0.
%endblock kgrid_Monkhorst_Pack
SolutionMethod diagon
ElectronicTemperature 25 meV
HELP NEEDED
what am I getting wrong here, TM pseudos should be used with CA-LDA
which is default, correct ??
PS: everything ok with Si, so I guess it' s not a compilation problem.
