[Wien] Unable to achieve required force convergence in structure optimization

[Laurence Marks]

There is a file called README in SRC_mixer, and a copy of this is also in
the notes section of the WIEN2k web page.

Beyond this nobody can help you as you have not provided any details, e.g.
case.structure, k-points etc.

___________________________
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu1-847-491-3996
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
On Jul 26, 2014 7:18 PM, "Hu, Wenhao" <wenhao-hu at uiowa.edu> wrote:

> Dear all:
>
> I met a problem when I use MSR1a method to determine equilibrium structure
> of my lattice. The convergence I want is 0.5mRy/au. But when I check the
> scfm file, the force on some specific atoms can be as large as 2 mRy/au.
> This problem remained even after I repeatedly ran my calculation for
> several times and lower the convergence from 0.5 to 0.2. Can anyone give me
> any suggestions?
>
> Thanks in advance.
> Wenhao
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