On Wed, 2019-12-04 at 06:29 +, Vidit Zala wrote:
> Dear Sir,
> I am using Wien2k version 19.1 on a thinkstation with i7 processor,
> having ubuntu installed in it. I have just installed Wien2k in the
> machine. The gfortran compiler and gcc are used.
> After the installation, I have made a structure using makestruct
> command and initialization was done using init_lapw command.
> While running the scf calculations, with run_lapw command, I am
> facing an error. I tried looking up in the mailing list to solve the
> issue, but haven't found the solution. I am facing the following
> error.
> hup: Command not found.
This is harmless (you can search some old mailing list threads for more
details).
>
> no Fe.clmsum(_old) file found, which is necessary for lapw0
This is the real issue. The clmsum file contains the total charge
density and should have been created during the init_lapw step. Were
there any errors during the initialization? Is your structure
reasonable?
Best regards
Pavel
> !grep: *scf1*: No such file or directory
> grep: lapw2*.error:
> No such file or directory
>
> >
> stop error
>
> Please guide me to solve this query.
>
> Thanking you in anticipation.
>
> Regards,
> Vidit Zala
> Gujarat University
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