[Wien] request_pl.

[Jian-Xin Zhu]

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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--
################################
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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