[Wien] Wien2k_18.2: Error (bug) in min_lapw !?

[Laurence Marks]

The min_lapw code is really old, in almost all cases MSR1a is better.

Independent of that, the code tells you the issue "bc: Command not found".
Do you have "bc" installed on your computer? Try "which bc", check "echo
$PATH" or maybe you have a bad csh.

On Wed, Mar 6, 2019 at 12:16 PM Wanderson Lobato Ferreira <wlferreira at usp.br>
wrote:

> Dear users, I have performed successful minimizations, but I have faced
> this problem with a specific system:
>
> -------------------------------------------------------------------------------------------------------
> *.... bla, bla, bla bla*
>
> LAPW2 - FERMI; weights written
>  LAPW2 END
>  LAPW2 END
>  LAPW2 END
>  LAPW2 END
>  LAPW2 END
>  LAPW2 END
>  SUMPARA END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 1 1 1
>
> >   stop
> *>>  (mini) arrived at end -> exit*
> *Fallback to compatibility mode with "old" save_lapw*
> *broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
> files saved under case_2*
> *cp: cannot stat 'new_super.clmsum': No such file or directory*
> *clmextrapol_lapw did not extrapolate new density because of missing
> case.rsp*
>  LAPW0 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
> LAPW2 - FERMI; weights written
>  LAPW2 END
>  LAPW2 END
>  LAPW2 END
>  LAPW2 END
>  LAPW2 END
>  LAPW2 END
>  SUMPARA END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 1 1 0
> in cycle 2    ETEST: 0   CTEST: 0
>
> *#bla, bla, bla bla...*
>
> in cycle 41    ETEST: .0000137100000000   CTEST: .0097762
>  LAPW0 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
> LAPW2 - FERMI; weights written
>  LAPW2 END
>  LAPW2 END
>  LAPW2 END
>  LAPW2 END
>  LAPW2 END
>  LAPW2 END
>  SUMPARA END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 1 1 0
> *in cycle 42    ETEST: .0000174350000000   CTEST: .0057861*
> * LAPW0 END*
> *bc: Command not found.*
> *(standard_in) 1: syntax error*
> *(standard_in) 1: syntax error*
> *(standard_in) 1: syntax error*
> *set: Subscript out of range.*
> *test: Subscript out of range.*
> *>>> (min_lapw) status after run_lapw -fc 0.5 -p -I -i 100\: 1 -> exit*
>
> -----------------------------------------------------------------------------------------------
> Regards.
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190306/df7f58e8/attachment.html>