[Wien] Force on frozen atoms in a MSR1a

[Peter Blaha]

I also asume that you are constraining positions in case.inM .
There are of course cases where constraining atomic positions makes a lot of sense, but
in any case if a scheme offers a feature, it should work.

And in fact, it works perfectly well with MSR1a. We use it often and it does NOT
prevent the automatic stop.

I guess you are fooled by the fact that the forces on the other atoms might already be
smaller than the convergence criterium, however, MSR1a still moves around the positions
of some atoms and if the movement is too large, the convergence criterium is not
fulfilled. You can see this in the :FR label

This feature is in particular useful if there is a soft potential energy landscape and small
forces move atoms a long way. In this way "false" convergence is circumvented.

You can always change to MSR1 by using   touch .minstop   and it will continue to fully converge
the forces at fixed positions. Eventually you may observe that the converged forces
are bigger than the threshold and the small non-scf forces came from a balance of
non-scf and atomic movements.


Am 13.05.2014 16:36, schrieb Salman Zarrini:
> ++++++++++++++++++++++++++++++++++++++++++++++++
> 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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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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