[Pw_forum] different XC functionals

Emine Kucukbenli kucukben at sissa.it
Sun Apr 25 09:51:50 CEST 2010

Dear Payam,

> For example can I apply Ga.pw91-n-van.UPF and Ge.pw91-n-van.UPF along with
> Ba.pw91-nsp-van.UPF?

They all have the same XC : pw91
Also from <PP_HEADER> :
"SLA  PW   GGX  GGC    PW91 Exchange-Correlation functional"

The "sp" in Ba.pw91-nsp-van.UPF refers to semicore states s&p being in  
valance, I believe.
emine kucukbenli,
phd student, sissa, italy

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