[Pw_forum] DFT+U

[Ricardo Faccio]

Hi
If you use GGA pseudos, then you will get GGA+U results.
Regards
Ricardo

-------------------------------------------------------------------------
  Dr. Ricardo Faccio
  Prof. Adjunto de Física 
  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
       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://lists.quantum-espresso.org/pipermail/users/attachments/20100610/6c45c766/attachment.html>