[Pw_forum] LDA+U and occupations matrix problems / call for NC PP Cu & Co

Ricardo Faccio rfaccio at fq.edu.uy
Mon Apr 27 07:20:44 CEST 2009

Dear Pwscf users

I'm a newbie using pwscf, and I’m trying to reproduce some full-potential 
all-electrons results from a previous work using WIEN2k. My system is a 
cuprate/colbatite YBaCuCoO5. I succeed running the lda+u calculations, but I 
found the previous discussed problem regarding the lack of normalization in 
some PP (non norm-conserving). I worked with the UPF's files from the QE web 
page: Cu.pbe-d-rrkjus.UPF and Co.pbe-nd-rrkjus.UPF.  The problem of 
occupations higher than 1 was resolved with the flag: U_projection_type = 
'norm-atomic'. But I am interested in checking the stresses and forces, in 
order to verify my previous equilibrium solution and these are not 
implemented for such correction ('norm-atomic').

For these reason I would like to ask you for a PBE-Norm-conserving PP for Cu 
and Co, if anyone has it available. I think this is the fattest solution in 
order to avoid the U dependency upon normalization (through 
U_projection_type) and for checking my previous results. But, if I have no 
answers, I will try to generate these files from myself (but it is a little 
bit more complicated that ATOMS implemented in SIESTA).

Thanks in advance and sorry for the inconvenience.

Ricardo Faccio

  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

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