Dear Eliya, Those PSPs were generated with the atomic code. I guess users can generate their own PSPs if they are not readily available.
Cheers, Vahid On Dec 5, 2017, at 3:06 AM, Eliya Asmani <[email protected]<mailto:[email protected]>> wrote: Dear Vahid, Thank you for your guidance. It contains NC fully relativistic PS for many elements. But unfortunately It doesn't have any thing for W. Best Eliya On Tue, Dec 5, 2017 at 2:14 AM, Vahid Askarpour <[email protected]<mailto:[email protected]>> wrote: The website http://theossrv1.epfl.ch/Main/Pseudopotentials has untested NC fully relativistic PSP for both PBE and PZ (LDA). They are in the files rel-pbe.0.3.1.tgz and rel-pz.0.3.1.tgz. Cheers, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada On Dec 4, 2017, at 12:00 PM, Eliya Asmani <[email protected]<mailto:[email protected]>> wrote: Dear Lorenzo, Thanks for your reply. I want to calculate optical properties and it is important to consider SOC in our calculations. About norm-conserving pseudopotential, I'm not sure. But I don't know why it is usually used the norm-conserving PP. I would be glad somebody can give me any suggestions about it. Best, Eliya Asmani, School of Physics, Institute for Research in Fundamental Sciences (IPM) Tehran, Iran On Mon, Dec 4, 2017 at 11:21 AM, Lorenzo Paulatto <[email protected]<mailto:[email protected]>> wrote: > I would like to perform calculations for w and Te with SOC effect. I > could not find full relativistic _normconserving_ pseudopotential for > them. Hello, why do you need this specific combination? I cannot think of any code that can do SOC but not US. Mostly thanks to Andrea Dal Corso being the main author of both. That said, I was able to re-generate some of the SG15-ONCV pseudopotentials (which are norm-conserving) with the full-relativistic version of the ONCV code, without too much hassle, just spending a day reading the documentation and testing. Disclaimer! Please note that: 1. I am in no way related to the SG15 library or the ONCV code 2. I do not have time to support every code in the world. Please do NOT ask ME for help on this subject, I won't provide any. kind regards > As I know in PSlibrary, we can make just for Ultrasoft and PAW > pseudopotentials. > > Can someone quid me to find it? > > Eliya Asmani, > Postdoctoral Researcher > School of Physics, Institute for Research in Fundamental Sciences (IPM) > Tehran, Iran > > > > > _______________________________________________ > Pw_forum mailing list > [email protected]<mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
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