[Wien] mixing vs. lapw2 CPU time

[Steven Homolya]

On Thu, 21 Aug 2003 05:42 pm, Peter Blaha wrote:
> > > 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.

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.)

> 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.
>

Thank you. That does the trick.

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University VIC 3800
Australia
Tel: INT +61 3 9905 3694
Fax: INT +61 3 9905 3637