[Wien] request_pl.

[Ricardo Faccio]

Dear Jianxin
    Yes you are right! But remember that case.struct is a particular one. In this case the minus "-" is used just for representing non cubic symmetry, and  it has nothing to do with the naming of atoms. This is why you don't have to put this information ("-") in other initialization files, like case.inorb and case.indm.
Best 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: Jian-Xin Zhu 
  To: A Mailing list for WIEN2k users 
  Sent: Monday, March 16, 2009 12:05 PM
  Subject: Re: [Wien] request_pl.


  Dear Ricardo, 


  As we tried, it looks that a positive value of "iatom" should always be taken in case.inorb and case.indm regardless of 
  the corresponding value in case.struct being positive or negative.  (For the spin-orbit calculation, 
  the "iatom" value in case.inso can be copied from that from case.striuct, i.e., it can be positive or negative. But for consistency, 
  I suggest to follow the same convention as for case.inorb and case.indm.) 
  This nuance is not in the UG. 


  Please confirm what I am saying here is correct. 


  Regards,


  Jianxin 







  On Mar 15, 2009, at 8:41 PM, Ricardo Faccio wrote:


    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
    ---------------------------------------------------------------------------------
      ----- 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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  --
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  Jian-Xin Zhu, Ph.D
  Theoretical Division, MS B262
  Los Alamos National Laboratory
  Los Alamos, New Mexico 87545
  Phone: (505) 667 2363
  Fax: (505) 665 4063
  Email (main): jxzhu at lanl.gov
  Email (backup): physjxzhu at gmail.com
  URL: http://theory.lanl.gov
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