[Wien] crash in lapw0 [and other crashes too...]

[Peter Blaha]

>   Many thanks for the reply.  However, the first method does not seem to
> work.  min_lapw crashes immediately with lapw0 complaining about case.clmsum,
> here is the output...
>
> run_lapw -I -fc 1. -renorm -i 40
>  MIXER END
> in cycle 2    ETEST: 0   CTEST: 0
> An endfile record was detected in a READ statement (unit= 8).
>
> and in fact clmsum is essentially empty.  That is the result of
> mixer running, when it should not, correct?  I couldn't see an
> option in min_lapw to prevent mixer from running the first time.

Sorry for my wrong advise. I will make an update to run_lapw and let mixer
execute only if case.clmval is present.
In the meantime you can avoid that using:

init_lapw
produce proper inM file
min_lapw -j "run_lapw -fc 1.0 -I -i 40"      # but without the -renorm switch


> I'll give the second recipe a go.

> >init_lapw
> >run_lapw -fc 1
> >min_lapw -m       (runs just for seconds)
> >save_lapw case_1
> >cp case.struct1 case.struct
> >min_lapw

This has the additional advantage that you "see" how big the forces are in
the original geometry, before doing any minimization. However, it requires
more "work by yourself" instead of a simple automatic run.

Regards
                                      P.Blaha
--------------------------------------------------------------------------
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/
--------------------------------------------------------------------------