[Wien] should clean_lapw remove case.klist_band?

Juergen Spitaler juergen.spitaler at unileoben.ac.at
Fri May 8 10:02:38 CEST 2009


Dear Prof. Blaha,
I just struggeled with a sequence of band structure calculations
for structure files with slightly displaced atomic positions, which
I wanted to run one after the other in the same directory
on a cluster. After the calculations kept on crashing
upon the second structure  to my surprise I found out
that the clean_lapw command, which I used to
clean up the directory between the band structure
calculations, deletes the case.klist_band file.
I realized that in clean_lapw this is due to including
    *.klist_*
in the list of files to be removed.
I guess this command should remove only the partial
klists of a parallel run, so I would highly recommend
to change the corresponding entry in clean_lapw to
    *.klist_[0-9]*"

Best wishes,
Juergen Spitaler



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