[Wien] error in FSM calculation

Sergio L. Palacios Diaz sergio at pinon.ccu.uniovi.es
Thu Feb 3 15:35:19 CET 2005


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 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




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