[Pw_forum] USPP pseudopotentials for spin-orbit coupling calculations

[Kiss, Ioan]

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.


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  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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