Thank you for your response. The version I was using was espresso-4.1.3. On which version did they start running an scf at the end of a vc-relax calculation?
________________________________ From: Giuseppe Mattioli <giuseppe.matti...@mlib.ism.cnr.it> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Wednesday, July 13, 2011 1:04 AM Subject: Re: [Pw_forum] Using the outdir from vc-relax Which QE version are you using? The newest ones should perform an scf cycle at the end of a vc-relax calculation, which should allow one to obtain meaningful projwfc.x results. On Tuesday 12 July 2011 22:41:40 Izaak Williamson wrote: > Hello everyone, > > > When I run a vc-relax calculations and attempt running projwfc, it does not > give me the correct charge on the atoms. When I run projwfc on relax > calculations (for the same system), however, it works fine. Is there a > problem with vc-relax that is not allowing projwfc to work with its outdir > files properly? Do I need to run an scf calculation on the vc-relax output > before running projwfc? > > Thanks for any help. -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail: <giuseppe.mattioli at ism.cnr.it> _______________________________________________ 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/20110713/16f56716/attachment.htm
