Dear Lorenzo I want normconserving pseudopotential for Zn, Ti, (including semicore) and O , since i want to perform GW approximation by sax code that need norm conserving pseudopotentials? in FHI format or espresso ? thanks a lot
Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 --- On Wed, 7/15/09, Lorenzo Paulatto <paulatto at sissa.it> wrote: From: Lorenzo Paulatto <[email protected]> Subject: Re: [Pw_forum] semicore To: "PWSCF Forum" <pw_forum at pwscf.org> Date: Wednesday, July 15, 2009, 2:51 AM In data 15 luglio 2009 alle ore 11:25:36, ali kazempour? <kazempoor2000 at yahoo.com> ha scritto: > I want to make ncpp for Ti by fhi2upf Dear Ali, fhi2upf is not a pseudopotential generation code, but only a tool to? convert pseudopotential from the abinit format to the quantum-espresso? format. > and I make enter semicore electron . How can I do this? If the semicore electrons are included in the original abinit? pseudopotential they will be in included in the resulting UPF file, at? least they should. Are you having some specific problem? Which? pseudopotential file are you trying to convert? best regards -- Lorenzo Paulatto SISSA? &? DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www:???http://people.sissa.it/~paulatto/ ? ???*** save italian brains *** ? http://saveitalianbrains.wordpress.com/ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090715/332ceec2/attachment.htm
