[Wien] charge fluctuation problem

[Laurence Marks]

Frequently this is because there is something wrong with how you have setup
the physical model, e.g. RMT, RKMAX, k-points, U etc. However, since you
did not provide any of this information it is impossible to say anything
useful.

On Tue, Jun 23, 2015 at 12:16 PM, Seyyed Amir Abbas Emami <
a.a.emami at birjand.ac.ir> wrote:

>
> ​dear WIEN2K users
>
> I am working on Mn2NbAs compound. I can volume optimize the structure
> successfully and then obtain equilibrium  lattice parameter. But i have a
> problem when i want to run the compound with the equilibrium  lattice
> parameter. actually the charge convergence fluctuate around 0.02 and
> changes and after more than 250 iteration do not converge. Also i used the
> following command:
>                                                                 runsp_lapw
> -cc 0.0001 -i 3000 -NI
>
> How could it possible that the volume optimization consisting of several
> isolated volume can converge but for one running program it dos not work.
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: 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
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