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

[Peter Blaha]

You have to check for bc on the computer where the calculations run. If 
this is a cluster, you may have bc on the frontend, but not on the 
compute nodes.

The other error concerns the missing case.rsp

This file is generated during init_lapw (in the x lstart step). You seem 
to run the calculations in another directory, not in the one where you 
did the initialization.
You can fix this at any time by:   x lstart
(it will just generate the missing file).


Am 06.03.2019 um 19:51 schrieb Wanderson Lobato Ferreira:
> Dear Professor Laurence Marks, thank you for your support :)
> The "BC" program is already installed. I did as you suggested:
> -----------------------------------------------------
> wanderson at carbonari:~/work1/case$ which bc
> /usr/bin/bc
> 
> wanderson at carbonari:~/work1/case$ echo $PATH
> /home/wanderson/WIEN2k_18.2:/home/wanderson/WIEN2k_18.2/SRC_structeditor/bin:/home/wanderson/WIEN2k_18.2/SRC_IRelast/script-elastic:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/libfabric/bin:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/bin:/opt/intel/compilers_and_libraries_2019.1.144/linux/bin/intel64:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/libfabric/bin:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/bin:/opt/intel/debugger_2019/gdb/intel64/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games:/snap/bin:.:/home/wanderson/WIEN2k_18.2:.
> ------------------------------------------------------
> 
> As I mentioned, I have been doing successful minimizations with other 
> systems and not getting these errors. And I'll also consider redoing the 
> calculations using the MSR1a.
> 
> Em qua, 6 de mar de 2019 às 15:16, Wanderson Lobato Ferreira 
> <wlferreira at usp.br <mailto:wlferreira at usp.br>> escreveu:
> 
>     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.
> 
> 
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-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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