[Wien] mixing vs. lapw2 CPU time

[Peter Blaha]

> > run_lapw -I -fc 1
> >
> > and the -I changes FOR back to TOT, making lapw2 fast again.
> >
>
> I'm not sure what you mean. Should I converge for charge & energy
> first, and then for force? For both cases I just ran a single run_lapw
> command:
>
> run_lapw -i 40 -ec 0.0001 -cc 0.0001 -fc 0.5

Check your dayfile and find out what criterium is really used when you do
this kind of job.
What you should really do is:

run_lapw -I -i 40 -fc 0.5

The important step is to add   -I  (whenever you have used -fc before),
otherwise lapw2 will run for a long time.

                                      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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