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/ =========================================
