[Wien] What is changed in WIEN2k_8.1?

[Hamid Abbaszadeh Peivasti]

Because, SCF cycle don't converge, and When  it converged, "Magnetic moment
in sphere" of atoms is not true according previous correct result. So, DOS,
BAND are wrong. First, I think, There is problem in mixing method, and I
used "BROYD" method by 0.05 mixing factor. I checked everything.

MAGNETIC MOMENT IN SPHERE


On Fri, Feb 15, 2008 at 11:39 PM, Ricardo Faccio <rfaccio at fq.edu.uy> wrote:

>  What you mean by "everything is wrong"?
>
> -------------------------------------------------------------------------
> -----   Dr. Ricardo Faccio
>
>   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 9241860 Int. 109
>              598 2 9290705
>   Fax:    598 2 9241906
>   Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
>
> ----- Original Message -----
> *From:* Hamid Abbaszadeh Peivasti <abbaszadeh at physics.sharif.edu>
> *To:* wien at zeus.theochem.tuwien.ac.at
> *Sent:* Friday, February 15, 2008 3:54 PM
> *Subject:* [Wien] What is changed in WIEN2k_8.1?
>
> Dear WIEN2k developer;
>
> I used WIEN2k from version 5 to last version 8.1. I use LSDA+U for my
> calculation. In previous version, everything was good and we have reasonable
> results but in this new version, everything is wrong. What's the matter?
>
> I have check all parameter from structure, exchange function,
> exchange-correlation function, k-point, mixing method and factor, and other
> thing that you can imagine, I have read UG and mailing list.
>
> --
> MSc. H. Abbaszadeh
> Magnetic Research Laboratory (MRL)
> Sharif University of Technology (SUT)
> Tehran, IRAN
> Mobile: +98(914)4132419
> e-mail: abbaszadeh at physics.sharif.edu
>
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-- 
MSc. H. Abbaszadeh
Magnetic Research Laboratory (MRL)
Sharif University of Technology (SUT)
Tehran, IRAN
Mobile: +98(914)4132419
e-mail: abbaszadeh at physics.sharif.edu
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