AW: [Wien] I want to calculate FeNi with lower symmetry(MAE is too sensitive to the input parameter)(Correction!!)

[Pavel Novak]

the procedure is as follows:

1/ decide for which directions of magnetization you want to make the
calculation (for MAE at least two directions are needed). E.g. for
hexagonal case you need M || c and M perpendicular to c. Construct .struct
files (s-o calculation) for these cases.
2/ construct the .struct file that will contain only symmetry operations
common to cases in 1/.
3/ runsp_lapw without s-o  with .struct constructed in 2/. Converge well
the calculation.
4a/ runsp_lapw -so -i 1               for M|| 1st direction
4b/ runsp_lapw -so -i 1                   M|| 2nd direction
5/ subtract the sum of eigenvalues (see .scf2up, dn) of 4a/ 4b/
   Eaniz = SUM(4b)-SUM(4a)

Regards
Pavel Novak
_________________________________________________
Dr. Pavel Novak
Department of Magnetism and Superconductivity
Institute of Physics AS CR
Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
tel: +420 2 20 318 532
e-mail: novakp at fzu.cz

On Thu, 1 Dec 2005 yasuharu_shiraishi at fujifilm.co.jp wrote:

>
> Dear Pavel Novak,
>
>
> Sorry, I had a mistake.
>
>
> I think procedure of my calculation as follows.
>
> init_lapw
> runsp_lapw
> save_lapw
> initso_lapw
> runsp_lapw -so
>
> Is it Ok?
>
> And sorry, Cuoud you tell me the meaning of "force theorem" ?
> Why should I do so?
>
> Best regards.
>
> Yasuharu Shiraishi
>
>
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