[Wien] mixing vs. lapw2 CPU time

[Peter Blaha]

> > > 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.
>
> Using the "-ec 0.0001 -cc 0.0001 -fc 0.5" options is a bit of paranoia on my
> part. I don't quite trust the results unless I see that everything has
> converged. With "-ec 0.0001 -cc 0.0001 -fc 0.5", the scf calc. does not stop
> until all 3 criteria are met. (I only tested this with -ec & -cc combination.
> I assume adding -fc will behave similarly. When I'm a little less paranoid I
> use "-cc 0.0002 -fc 0.5" but no -ec.)

I don't think this works. Only the LAST criterium will be checked, since
we have in the run_lapw script:

  case -cc:
    shift; set ccut = $1; set fcut = 0; set ecut=0; sb
  case -ec:
    shift; set ecut = $1; set fcut = 0; set ccut=0; sb
  case -fc:
    shift; set f_not_conv; set fcut = $1; set ecut = 0; set ccut=0; sb



                                      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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