[Pw_forum] pseudopotential

Iyad AL-QASIR iyad.ne at gmail.com
Wed Feb 26 11:47:56 CET 2014


The best thing is to test some of them and check the differences. However,
I think it might be enough to use rel Au .


Iyad Al-Qasir, PhD
Assistant Professor

Department of Nuclear Engineering
University of Sharjah
Sharjah, UAE

On Tue, Feb 25, 2014 at 9:45 AM, raha khalili <khadije.khalili at gmail.com>wrote:

> 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
> calculation:S.rel-pz-n-rrkjus_psl.0.1.UPF,N.rel-pz-n-rrkjus_psl.0.1.UPF,
> 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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