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/ > > ========================================= > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
