Dear Prof. Faccio, Thank you!
Vi ________________________________ From: Ricardo Faccio <[email protected]> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Thu, June 10, 2010 12:50:26 PM Subject: Re: [Pw_forum] DFT+U Hi If you use GGA pseudos, then you will get GGA+U results. Regards Ricardo ------------------------------------------------------------------------- Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 924 98 59 598 2 929 06 48 Fax: 598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm --------------------------------------------------------------------------------- ----- Original Message ----- >From: Vi Vo >To: pw_forum at pwscf.org >Sent: Thursday, June 10, 2010 4:47 > PM >Subject: [Pw_forum] DFT+U > > >Dear PWSCF users, > >In the PW_INPUT, I see there is an option for > using LDA+U. Is it true that only LDA can be used with QE. How > about GGA+U and PBE+U? Are they implemented? > >Thank you very > much, > >Vi Vo >Chemical > Engineering Department >University > of Houston > ________________________________ > _______________________________________________ >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/20100610/ee53fa6e/attachment.htm
