bcc Cr does not have a free internal structural parameter.
The atoms are "fixed" at (0,0,0) and (.5,.5,.5) and you
must not run min_lapw!
All you optimize is the volume (lattice parameter) in this case.
Roberto Iglesias schrieb:
> Dear all
>
> I am running an optimization on a pretty simple system, pure bcc Cr. I use
> the optimize utility from w2web,
> though I've also tried to initialize the optimization through x optimize. The
> calculation runs well for the
> first mini cycle, but then crashes, showing in the dayfile:
>
> > stop error
>
> error: command /home/l_iglesias/WIEN2k/mini mini.def failed
> > mini (08:58:24) 0.001u 0.002s 0:00.13 0.0% 0+0k 0+0io 8pf+0w
> > stop
>
> In STDOUT:
>
> ERROR status in k8000_vol__-5.0
> mini 0804AE11 Unknown Unknown Unknown
> libc.so.6 00911DE3 Unknown Unknown Unknown
> mini 0804AED5 Unknown Unknown Unknown
> mini 0805B923 Unknown Unknown Unknown
> mini 08050BBD Unknown Unknown Unknown
> mini 08146AAC Unknown Unknown Unknown
> mini 0812E86E Unknown Unknown Unknown
> mini 0812EB3E Unknown Unknown Unknown
> mini 0815B3C5 Unknown Unknown Unknown
> mini 08185841 Unknown Unknown Unknown
> mini 0818716E Unknown Unknown Unknown
> Image PC Routine Line Source
> forrtl: severe (24): end-of-file during read, unit 15, file
> /home/l_iglesias/WIEN2k/roberto/tests/bccAFCr_2at/optimize/k8000/k8000.finM
> > stop
>
> I checked the k8000.finM file and it only shows a number in the first line:
> -4203.567940
>
> which is exactly the total energy in the last iteration.
>
> I tried to check the archives in the mailing list, but did not find anything.
> I'm running the latest Wien2k
> version, WIEN2k_08.1 (Release 14/12/2007).
>
> Any suggestions are welcome!
>
> Thanks in advance
>
> Roberto
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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