[Wien] XCPOT3 - Error

[Laurence Marks]

 grep -e "XCPOT3 -" $WIENROOT/*/*.f
$WIENROOT/*/*.F/opt/Wien2k_Test/SRC_lapw0/setff1.f:      STOP 'XCPOT3
- Error'/opt/Wien2k_Test/SRC_lapw0/setff2.f:      STOP 'XCPOT3 -
Error'/opt/Wien2k_Test/SRC_lapw0/setfft.f:      STOP 'XCPOT3 - Error'
Looking at the end of these files, they all indicate something wrong
with the fft sizes, and you should have more information in
lapw0.error.

Probably a format error in case.in0, case.inm, case.inc.

2012/1/17 Che Seabourne <cheseabourne at gmail.com>:
> Dear Wien2k users,
>
> A problem I am hoping you might be able to help with me, which is a new
> issue, or certainly one I have not observed in 3 or 4 years of using the
> code.
>
> I am trying to carry out calculations of a benzoic acid derived crystal, and
> the SCF cycle is successfully completing without issue with the calculations
> in the ground state.
>
> However, upon attempting to include a core-hole, by editing the case.inm
> file and case.inc, after one 'loop' of the SCF cycle, I am getting the error
> 'XCPOT3 - error'. Can someone please advise?
>
> Best wishes,
>
> Che
> --------------------------------------------------------------------------------------------------
> Dr. Che R. Seabourne
> Post-doctoral research fellow
> Institute for Materials Research, SPEME
> Ab-initio Modelling Group, Room B20c
> Engineering Building (formerly Houldsworth Building)
> University of Leeds
> Woodhouse Lane
> LS2 9JT
> --------------------------------------------------------------------------------------------------
> 0113 343 2385
> cheseabourne at gmail.com
>
>
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>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi