[Wien] Force on frozen atoms in a MSR1a

[Laurence Marks]

I assume by "frozen atoms" you mean. ones where you forced via
case.inM there to be no movement. This make no sense in MSR1a.

No sense.

Contrary to what people think, it does NOT improve the convergence to
fix the positions of certain atoms, and I consider it to be
inappropriate physics. The reason is that the convergence of MSR1a
depends upon the number of clusters of eigenvalues the combined
density-atoms problem, not on the number of atoms. Indeed, this is
also true of PORT and other methods such as conjugant gradients. Alas,
the unpublished literature in DFT (and other fields) gets this wrong.

N.B., if instead by "frozen atoms" you mean ones which have via
symmetry no forces, this is different and indicates that there is
something wrong with your structure.

On Tue, May 13, 2014 at 9:36 AM, Salman Zarrini
<salman.zarrini at tu-darmstadt.de> wrote:
> ++++++++++++++++++++++++++++++++++++++++++++++++
> Dear Wien2k user,
>
> All the convergence criteria including energy, charge and total force
> on all the free atoms have already met their thresholds in my MSR1a
> calculation, however, the total force on all the frozen atoms are far
> away from the force convergence threshold, and so, the job is still
> running. So, I was wondering if the frozen atoms are included from
> force convergence in a MSR1a minimization? If so, is there any way to
> exclude frozen atoms and if does it make sense?
>
> Cheers,
>
> Salman Zarrini
> ++++++++++++++++++++++++++++++++++++++++++++++++
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi