[Wien] Optimize.job

[Peter Blaha]

> There is a funny problem with wien2k in my computer (Mandrake 9.0).
> When I run optimize.job with volume change -10,-5,0,5,10, the program
> will end after the first run is finished, so that I can only get the
> case_vol_-10.scf file every time. I have to delete -10 from
> optimize.job and run it again to get case_vol_-5.scf file, and repeat
> the procedures to get the next one. It is strange because I can run it
> quite well in another computer with different operating system. And
> there is no any error message so that I don't have any glue why the
> program doesn't go to the next run. I wonder if it can be caused by the
> problem of complier. Does anyone have some suggestions with this
> problem? Thanks a lot.

Most likely it has to do either with slow NFS filesystem, or maybe with
some problem of your csh (tcsh).

A possible suggestion is to remove (comment) the "status" check.
 (After the   run_lapw line there's an   if.... endif   with a stop
when the STATUS is nonzero.)


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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