[Wien] Mini stop

[Peter Blaha]

> > Probably too stupid to help, but it happened to me once :
> > a file .stop_mini or so that was left from a previous job, and
> > instructed the min program to stop.  A simple rm will do in that
> > case.
> 
> It's so stupid that it happened to me as well, even more than once. I 
> don't know whether it is still the case in the newest version, but if 
> so, then I have this SUGGESTION FOR THE AUTHORS: when .stop is used, 
> it is removed automatically after the scf-cycle has stopped. 
> When .minstop is used, it stays there, even after the minimization 
> cycle has stopped. With obvious problems at a restart if one forgets 
> to remove it. Removing .minstop automatically would be better, I think.

With a more recent version of min_lapw the file .minstop is definitely
removed (when the stop was due to .minstop and not due to something else).

With respect to the original question, when min_lapw stops after the first 
geometry:

Make sure you are using the latest min_lapw version ! In some previous
versions this could happen, when running in background (and closing the
window?), since some stdout was written.

                                      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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