[Pw_forum] USPP pseudopotentials for spin-orbit coupling calculations

[Andrea Dal Corso]

There are several ld1.x inputs in


http://qe-forge.org/projects/pslibrary/


They are still experimental, but you can use them to generate fully
relativistic PPs.

HTH

Andrea

On Tue, 2011-10-25 at 17:55 +0000, Kiss, Ioan wrote:
> Dear PWscf forum members and developers,
> 
> in the future I would like to perform calculations on systems where relativistic effects 
> are not negligible. Although I have generated USPP potentials using the code of 
> Prof. David Vanderbilt's group, after browsing through the forum and checking out some 
> subroutines of PWscf it became clear that potentials based on the Koelling-Harmon 
> scalar relativistic wave equations are not suitable for this puorpose.
> It seems to me that with the abovementioned code one can not generate fully-relativistic 
> potentials based on the Dirac-Kohn-Sham equations (if I am wrong, please correct me). 
> 
> Now the issue is that by searching around I could not find fully-relativistic pseudopotentials 
> with PBE functional for Bi, Hg, Se and Te. If possible, I would prefer to obtain fully-relativistic 
> USPP potentials for these elements with semicore states treated as valence states, and 
> with  Froyen-Louie-Cohen core correction. 
> Is there somewhere a database where such potentials are available and I have overlooked 
> it during my search?
> If there are no such potentials widely available, can they be easily generated with the ld.x 
> package developed by the group of Prof. Andrea Dal Corso or with other free tools?
> 
> I would like to thank you for any kind of contructive feedback.
> 
> Best regards,
> Janos Kiss.
> 
> 
> ==========================================
> 
>   Dr. Janos Kiss      e-mail: kissi at uni-mainz.de
>   Johannes Gutenberg-Universitaet
>   Institut f. Anorg. u. Analyt. Chemie
>   AK Prof. Dr. Claudia Felser
>   Staudinger Weg 9 / Raum 01-230
>   55128 Mainz/ Germany
>   Phone: +49-(0)6131-39-22703
>   Fax:     +49-(0)6131-39-26267
>   Web:     http://www.superconductivity.de/
> 
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