[Wien] RMTs changing on their own?

[Laurence Marks]

I am not sure exactly what the problem(s) were, but from you case.scf it
was "right" that there were Warnings

a) :FCHECK (bottom of case.scf) was large. This is the sum of all the
forces, and should be small. Particularly for cells without inversion one
can get bad, highly asymmetric densities in which case MSR1a can have
problems.

b) The greed is small. Too small a value can be as bad as too large. I have
struggled with this for years and failed to find a strong ansatz for this,
although I believe the next release of the mixer will be better.

I am not sure what the calculation is, perhaps an oxide surface where you
have made a guess at the initial structure and want to minimize to
something more reasonable. Sometimes a physically unreasonable initial
guess will converge to something reasonable, sometimes not. I strongly
suggest trying to use cells with inversion, they behave much, much better.
I also strongly suggest that you look at the Bond Valence Sums (BVS) and
tweak the initial positions until they are reasonable. (x nn ; grep Bond
*tnn). If, for instance, you have highly underbonded O (e.g. 0.8) it can
take forever and the calculations can be unstable -- convergence is faster
the more physical are the atomic positions.

Good luck.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
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
On Nov 3, 2015 03:19, "Elias Assmann" <elias.assmann at gmail.com> wrote:

> -----BEGIN PGP SIGNED MESSAGE-----
> Hash: SHA1
>
> On 11/02/2015 05:04 PM, Peter Blaha wrote:
> > if ($icycle == 1 && $itestdis < 100000 && "$itestmem" == "0" &&
> > $?firstcheck) then echo 0.2 >.pratt unset firstcheck rm *.broy* if
> > ($testmsr == 'MSR') cp $file.struct_old $file.struct   <---comment
>
> You are going to laugh, but this line is missing in my version of
> run(sp) [from 14.2].  Also, I am pretty sure I had deleted all *_old
> files before starting the calculation, so I am really not sure how the
> old RMTs could have crept back in.
>
> > goto mixer endif
>
>
>         Elias
>
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