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[Manuel Pérez Jigato <Manuel.PerezJigato@fys.kuleuven.be>]

Dear all,

i would like to ask you whether at the time of computing GW  
quasiparticle band-gaps in semiconductors-insulators that contain  
elements with d-electrons,
the quantitative effect of deep semicore level band energies is important.
Seemingly, wavefunctions are very important for the exchange self-energy, at
the time of computing band gaps, but i have no idea on the exact effect
of eigenenergies.

The reason for me to ask is that for wurtzite-ZnO, i get a change
in LDA gamma-point band energy of 5.7 eV, when two different Zn  
pseudopotentials
are employed (both include 3s 3p 3d 4s 4p as valence), and still i cannot find
full-potential all-electron tabulated published band energies for the  
Zn 3s levels (usually people stop at -20 eV, and these are at ca -120  
eV).
One of the pseudos is Goedecker, and the other is a troullier-martins pseudo.

thanks

Manuel Perez Jigato
KU Leuven


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