[Wien] slab speed up

[Laurence Marks]

Since the .minrestart (Hessian approximation) probably does not change
too much between the two, it might in fact be much faster to do the
nsp first and establish a good Hessian approximation before doing the
sp.

On 10/29/06, Rossitza Pentcheva <Rossitza.Pentcheva at lrz.uni-muenchen.de> wrote:
> Dear John,
> typically the relaxations (e.g. contractions of interlayer distances) in
> a non-spinpolarized calculation are stronger than for a spin-polarized
> one due to the magnetovolume effect. Thus doing first the nonmagnetic
> calculation may not save time.
>
> Best,
> Rossitza Pentcheva
>
> John Appleton wrote:
>
> > Dear Users,
> >
> > I wish to relax a large slab so I want to
> > ask experienced users the following
> > question:
> >
> > Is the relaxed geometry obtained in a non-spin polarized
> > calculation very different from the relaxed geometry
> > in a spin-polarized calculation.
> >
> > The reason for asking is that a closeness in
> > geometry imply that one can save a time
> > factor of 2 by first doing nsp. Then take the
> > geometry and relax it at sp with the assumption
> > that the nsp structure is not far away from the minimum
> > of the sp structure.
> >
> > Thanks
> >
> > J A
> >
> >------------------------------------------------------------------------
> >
> >_______________________________________________
> >Wien mailing list
> >Wien at zeus.theochem.tuwien.ac.at
> >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
>
>
> --
>
> Dr. Rossitza Pentcheva
> Department of Earth and Environmental Sciences    phone: +49 89 2180 4352
> Section Crystallography                 fax:   +49 89 2180 4334
> Ludwig-Maximilians-University Munich    e-mail: pentcheva.at.lrz.uni-muenchen.de
> Theresienstr. 41         80333 Munich
>             www: http://www.krist.geo.uni-muenchen.de/ober/pentche.htm
>
> --------------------key:1-0.0735-11600-23.05--------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>


-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu