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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