Hi Prasenjit If you are interested in magnetic anisotropy energy (MAE) you can also try to relax structure with non-relativistic PBE and then perform scf with relativistic PZ to extract the MAE.. We have done many tests on Cobalt and Iron nanostructures and the result is in fact very sensitive on the pseudo... This is quite annoying especially when you don't have any experimental data to validate your pseudo!!
Cyrille -------------------------------------------------------------------------- Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DTU Nanotech Ørsteds Plads, building 345E DK-2800 Kgs. Lyngby, DENMARK ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 29 51 / +33 6 47 53 66 52 (mobile) (Fr) +45 45 25 63 12/ +45 28 72 55 18 (mobile) (Dk) email: cyrille.barret...@cea.fr / cyr...@nanotech.dtu.dk Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ------------------------------------------------------------------------------- ________________________________ De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de Prasenjit Ghosh [prasenjit....@gmail.com] Envoyé : samedi 1 novembre 2014 05:55 À : PWSCF Forum Objet : Re: [Pw_forum] Relativistic ultrasoft pseudopotential for Co Hi Cyrille, Good to hear from you. Things are going fine in Pune. Hope you and your family are doing fine. Thanks for the information. Actually I had a old version of the PS library which had the norm-conserving PSP. I will try out the new version. My affiliation comes by default in my signature along with the mail. For some strange reason it did not happen in my last mail. With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 On 31 October 2014 16:31, BARRETEAU Cyrille <cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr>> wrote: Hi Prasenjit Hope everything is going fine in Pune... Have a look at the pslibrary. There is a relativistic pbe pseudo in the 1.0.0 version http://www.qe-forge.org/gf/project/pslibrary/frs/?action=FrsReleaseBrowse&frs_package_id=41 Cyrille ps: Do not forget so give your affiliation... -------------------------------------------------------------------------- Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DTU Nanotech Ørsteds Plads, building 345E DK-2800 Kgs. Lyngby, DENMARK ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 29 51 / +33 6 47 53 66 52 (mobile) (Fr) +45 45 25 63 12/ +45 28 72 55 18 (mobile) (Dk) email: cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr> / cyr...@nanotech.dtu.dk<mailto:cyr...@nanotech.dtu.dk> Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ------------------------------------------------------------------------------- ________________________________ De : pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org> [pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org>] de la part de Prasenjit Ghosh [prasenjit....@gmail.com<mailto:prasenjit....@gmail.com>] Envoyé : vendredi 31 octobre 2014 11:12 À : PWSCF Forum Objet : [Pw_forum] Relativistic ultrasoft pseudopotential for Co Dear all, I was wondering if any one has full relativistic ultrasoft pseudopotential with PBE exchange correlation functional for Co and if so he/she can share it with me. With regards, Prasenjit _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790
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