[Pw_forum] SOC pseudopotential

[Eliya Asmani]

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 <vh261281 at dal.ca> 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 <eliya6191 at gmail.com> 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 <paulatz at gmail.com>
> 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
>> >
>> >
>> >
>> >
>> > _______________________________________________
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>> >
>>
>> --
>> Lorenzo Paulatto - Paris
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>
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