[Wien] error Lapw0

[Peter Blaha]

Check case.outut0.

But most likely, change the IFFT parameters in case.in0

Either put 0 0 0 2.0
or just increase the IFFT-factor from 2 to eg. 3

Am 20.04.2012 22:13, schrieb Jose Alfredo Camargo Martinez:
> Hi
>
> I get the following error in lapw0, in a process of optimization.
> In the first cycle did not show this error, this occurs in the second cycle.
> (I am doing this calculation in parallel mode)
>
> STDOUT shows
> ________________________________________________________
>
> ERROR status in BiORTop_coa__-8.0
>>    stop error
>
> cat: No match.
> XCPOT3 - Error
> in cycle 2    ETEST: 0   CTEST: 0
>
>
> in dayfile appears the following
> -------------------------------------------------------------------------------------------------
>
>>    stop error
>
> error: command   /usr/local/Wien2k/amd/lapw0para -c lapw0.def   failed
> 46.666u 0.331s 0:50.67 92.7%	0+0k 3368+504io 16pf+0w
> **  lapw0 crashed!
> running lapw0 in single mode
> -------- .machine0 : processors
>>    lapw0 -p	(14:31:00) starting parallel lapw0 at Fri Apr 20 14:31:01 CDT 2012
>
>      cycle 2 	(Fri Apr 20 14:31:00 CDT 2012) 	(39/98 to go)
> __________________________________________________________
>
> and in the Lapw0.error shows
> ___________________________________________________________
> ** lapw0 STOPPED at Fri Apr 20 14:31:51 CDT 2012
> ** check ERROR FILES!
>
>
>
> What is the way to solve this problem?.
> Thank you for your help.
>
> José A. Camargo Martínez
> Estudiante Doctorado en Ciencias - Física
> DEPARTAMENTO DE FÍSICA
> CINVESTAV. México.
> CINVESTAV - MÉXICO D.F.
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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