[Wien] Error in optimization

[Peter Blaha]

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
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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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