[Wien] To L. Marks

[Laurence Marks]

Wien does a good job of preserving symmetry, although there is a small
chance that it will not particularly if the quality of the calculation
is poor. In all cases that I am aware of (which is not a 101%
garuentee) pairhess will set 0.0 in case.inM if you have a special
site. If you do it by hand (dangerous!) it is OK to set the
multipliers to 0 if the positions are fixed.

On 10/30/06, John Appleton <banger_deep at yahoo.com> wrote:
> Dear L. Marks,
>
> you said sometime ago in the mailing list that you do no recommend fixing
> atoms in slab relaxtions as that may lead to other problems in a
> quasi-newton approach. But if atoms are not fixed in the x and y directions
> (i.e multipliers are set 1.0 for x and y in case.inM instead of 0.0)
> isn't the surface going  to loose its symmetry i.e. reconstruct?
> Or wien automatically preserves symmetry?
>
> Thank you
>
> J. Appleton
>
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>
>


-- 
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