[Wien] Error in optimization

[Roberto Iglesias]

You're absolutely right, Peter, simple volume optimization works fine.

Thanks a lot!

Roberto


Peter Blaha wrote:
> 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
>