[Wien] error in optimization

[Gavin Abo]

You can try changing the IFFT parameters in case.in0 according to the 
info at the link:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016784.html

On 5/25/2013 11:55 PM, Muhammad Sajjad wrote:
> Dear Wien2k Members
>
> I am performing optimization of a ternary alloy. I used the values -5, 
> 0 and 5. for the first two values, it runs quite well but occurs in 
> the third value and it is
>
> *ERROR status in OPT1_vol___5.0
> >   stop error
>
> XCPOT3 - Error
> in cycle 2    ETEST: 0   CTEST: 0
> MIXER END
> CORE  END
> CORE  END
> LAPW2 END
> LAPW2 END
> LAPW1 END
> LAPW1 END
> LAPW0 END*
>
> One more information that I used the command */runsp_lapw -cc 0.00001 
> -in1new 2 -i 40/* in edit optimize.job. Can someone please let me know 
> why this error appears and what is its solution?
>
> Wit thanks in advance
> M. Sajjad

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