[Pw_forum] DFT+U

Ricardo Faccio rfaccio at fq.edu.uy
Thu Jun 10 21:50:26 CEST 2010

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

  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


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