[Wien] new optimization scheme

[Laurence Marks]

It is hard to say as you don't provide enough information.

In the second case you apparently have a structure without a center of
symmetry and something very, very bad is going on along the z axis as
the sum of forces should be zero with OK RKMAX/RMT etc.

On Fri, Jun 3, 2011 at 2:27 AM, Lyudmila V. Dobysheva
<lyu at otf.pti.udm.ru> wrote:
> Dear WIEN developers,
>
> I started using the new optimization scheme that is in mixer (MSR1a). In one
> calculation I had lines
> :FSUM  : Sum of forces Fx,Fy,Fz   0.00000   0.00000   0.00000
> (and it worked well)
>
> Another calculation has lines like (1):
> :FSUM  : Sum of forces Fx,Fy,Fz   0.00000   0.00000  -1466.20200
> and in addtion some remark just after :RTO lines  (2):
> Note: symmetry trapping
> I do not know yet whether it works good as the process is going on. Energy is
> decreasing, but forces still not.
>
> What these 1 and 2 mean and aren't they bad?
>
> Best regards
>  Lyudmila Dobysheva
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-- 
Laurence Marks
Department of Materials Science and Engineering
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Northwestern University
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Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi