[Pw_forum] pseudopotential

raha khalili khadije.khalili at gmail.com
Tue Feb 25 06:45:59 CET 2014

Dear QE users

I want to do relax calculation for a structure consist of N, C, H, S
and Au atoms. My caclulation should be Nonlinear and
Fully-Relativictic. I choose these pseudopotentials for my
H.rel-pz-rrkjus_psl.0.1.UPF, C.rel-pz-n-rrkjus_psl.0.1.UPF and
Au.rel-pz-dn-rrkjus_psl.0.1.UPF. In reality, I don't know if I have to
use fully relativistic PP for ALL elements in my structure and if I
can use different PP for my calculation. Could you help me please?

Best Regards
Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khalili at stu.umz.ac.ir

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