[Wien] request_pl.

[Ricardo Faccio]

Hi

1) When you want to perform some calculation for a particular U, you put this value in the case.inorb file. After that you must run a SCF until it converges, as usual. Another tip in this point, depending on the U value, in some changes you will see important forces in the corresponding atoms. So you must evaluate the need of optimize positions. Now WIEN2k is capable for calculating good LDA+U forces.

2) Regarding inorb, the UG states for NiO (two inequivalente Ni atoms in the structure):

2 2 0 nmod, natorb, ipr

PRATT,1.0 mixmod, amix

1 1 2 iatom nlorb, lorb ----> Here you have the first Ni atom (1), applying U for one channel (1), in particular to the d-channels (l=2)

2 1 2 iatom nlorb, lorb -----> Here you have the second Ni atom (2), applying U for one channel (1) in particular to the d-channels (l=2)

1 nsic (LDA+U(SIC) used)

0.52 0.0 U J ------> finally you put your U-J value as biblio, o prior calculations states.

0.52 0.0 U J

Good luck
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
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  ----- Original Message ----- 
  From: Dr.R.K.Thapa 
  To: A Mailing list for WIEN2k users 
  Sent: Sunday, March 15, 2009 10:59 PM
  Subject: [Wien] request_pl.


  Dear Wien users,
  (1)After changing the value of  U  in  LDA+U calculations, does one need to again run the SCF. I am not making any changes in the .struct file or k values or other parameters at all.
  (2) In .inorb/.indm files, what will be the values of  l and li in the case of  NiO, for example. I am slightly confused with these.
  Thanking you in advance,
  Regards,
  R.K.Thapa
  Physics Dept.
  Mizoram University,
  INDIA




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