[Wien] parallel instalation of Wien2k: elpa, fftw

[Laurence Marks]

This is a new trap included in the latest version. I just tested, and I do
not reproduce the issue. Almost certainly you made a mistake with the
structure, for instance using Angstroms versus Atomic Units. What are your
RMTs (for TiC)?

On Sat, Jul 10, 2021 at 9:44 PM Ramazan KATIRCI <ramazankatirci at sivas.edu.tr>
wrote:

> Dear Wien2k users
>
> I installed the latest version of wien2k (21.1). I tested the installation
> using TiC crystal structure. Init_lapw -b command was completed without any
> problem. But, when I run "run_lapw" command, I am gettin error of "NEC01
> charge leakage too large". I do not know the reason of this. The
> installation was completed without problem. Also when I run the wien2k of
> 19.2 version with the same file, the job was completed without problem. Is
> there any problem with the installation or another problem. I checked the
> compile msgs. It does not seem any problem. I presented the results of
> "run_lapw" command using wien2k21.1 and wien2k19.2 below
>
> with wien2k 21.1;
> -bash-4.2$ run_lapw
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
> ERROR: NEC01 charge leakage too large
>
>
>
> with wien2k 19.2;
> -bash-4.2$ /truba/home/rkatirci/wien2k/run_lapw
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 2    ETEST: 0   CTEST: 0
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 3    ETEST: 0   CTEST: 0
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 4    ETEST: .0585671950000000   CTEST: .7045371
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 5    ETEST: .0555273600000000   CTEST: .5628006
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 6    ETEST: .0649629800000000   CTEST: .2829121
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 7    ETEST: .0317427850000000   CTEST: .1530897
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 8    ETEST: .0073940250000000   CTEST: .0211076
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 9    ETEST: .0016879900000000   CTEST: .0133950
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 1 1 1
>
> >   stop
> -bash-4.2$
>
> Sincerely
> Ramazan Katirci
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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