Hello, The best thing is to test some of them and check the differences. However, I think it might be enough to use rel Au .
Thanks __________________________________ 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140226/0f1e0cd9/attachment.html
