[Wien] error in FSM calculation

[Sergio L. Palacios Diaz]

Dear Saeid,

the calculation stops at first cycle. So convergence does not seem to be
the issue.

Regards,




El jue, 03-02-2005 a las 17:07, saeid jalali escribió:
> Would you answering the following question help us to think better?
> Why does one expect to be well converged the program for any imposed
> fixed spin moments?
> 
>  
> Your,
> Saeid Jalali.
> PS: Does it stop at first cycle or higher cycles?
>  
> "Sergio L. Palacios Diaz" <sergio at pinon.ccu.uniovi.es> wrote:
>         Hi Wien2k community !!
>         
>         I am running a FSM calculation for Fe50Cu50. The lattice
>         parameters are
>         a=b=2.4324473, c=3.44 (angstroms) and the space group is
>         P4/mmm.
>         When I perform the FSM calculation from m=0.1 to m=4.0 with a
>         step of
>         0.1 the calculation stops for the m=0.1 value. However I get
>         results for
>         all the other values of the magnetic moment.
>         Also, if I employ different values of the lattice parameters,
>         sometimes
>         the calculation stops at different values of the magnetic
>         moment. For
>         example, for c=3.43 angstroms (with proper changes in a=b),
>         the FSM only
>         gets values from m=0.1 to m=0.9 and if c=3.45 angstroms is
>         used then the
>         calculation runs well from m=0.1 to m=3.5.
>         The error message is always the same, i.e.
>         
>         start (Wed Feb 2 00:32:58 CET 2005) with lapw0 (200/20 to go)
>         > lapw0 (00:32:58) 4.670u 0.010s 0:09.73 48.0% 0+0k 0+! 0io
>         264pf+0w
>         > lapw1 -up (00:33:08) 13.560u 0.810s 0:29.85 48.1% 0+0k 0+0io
>         313pf+0w
>         > lapw2 -up (00:33:38) 8.990u 0.140s 0:19.18 47.6% 0+0k 0+0io
>         284pf+0w
>         
>         > stop error
>         
>         
>         This really puzzles me. Can anyone help me to fix this problem
>         ?
>         
>         Best regards.
>         -- 
>         Dr. Sergio L. Palacios
>         Profesor Titular de Fsica Aplicada
>         Dpto. de Fsica--Facultad de Ciencias
>         Universidad de Oviedo
>         C/ Calvo Sotelo s/n
>         Oviedo 33007
>         Spain
>         Phone: +34 98 5 10 28 48
>         Fax: +34 98 5 10 33 24
>         e-mail: sergio at pinon.ccu.uniovi.es; slpalacios at uniovi.es
>         
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> 
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-- 
Dr. Sergio L. Palacios
Profesor Titular de Física Aplicada
Dpto. de Física--Facultad de Ciencias
Universidad de Oviedo
C/ Calvo Sotelo s/n
Oviedo 33007
Spain
Phone: +34 98 5 10 28 48
Fax: +34 98 5 10 33 24
e-mail: sergio at pinon.ccu.uniovi.es; slpalacios at uniovi.es