[Pw_forum] SOC pseudopotential

[Marrazzo Antimo]

Have a look at http://www.pseudo-dojo.org/ , you can regenerate them fully relativistic using the ONCV code as Lorenzo suggested.  Most of them have non linear core corrections, though.
HTH


Antimo Marrazzo
Doctoral Assistant
EPFL STI IMX THEOS
ME-D2 1019 (Bâtiment ME)
Station 9
CH-1015 Lausanne (Switzerland)

Sent from a small mobile phone...

Il giorno 5 dic 2017, alle ore 15:27, Eliya Asmani <eliya6191 at gmail.com<mailto:eliya6191 at gmail.com>> ha scritto:

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<mailto: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<mailto: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<mailto: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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