[Wien] Convergence problem

[Muhammad Sajjad]

Dear Oleg and Laurence
thank you so much for suggestions. I used larger k-mesh and it is working
now quite well.yes there were typo mistakes while writing the file names.
True Regards
M. Sajjad


On Tue, Jan 14, 2014 at 12:54 AM, Laurence Marks
<L-marks at northwestern.edu>wrote:

> I am not certain I fully agree with the idea of using 0.003 in
> case.in2 and TEMP. I normally use TEMPS and 0.018 (which is room
> temperature), TEMPS is much more rigorous than TEMP.
>
> That said, without information about why/how it is not converging it
> is not possible to say much beyond changing the greed (the term mixing
> factor is obsolete) in case.inm is not normally useful, and the
> enhancement in case.in0 is more for accuracy than convergence in most
> cases (there are exceptions). I assume that ".in0" and ".inm" in the
> original email were flipped as a typo.
>
> On Mon, Jan 13, 2014 at 10:43 AM, Oleg Rubel <orubel at lakeheadu.ca> wrote:
> > In case your host is an insulator, alloying may turn it into a metal
> > (depending in details). Then the convergence on a coarse k-mesh will
> > be bad. As a work around, you can try to add temperature smearing
> > (TEMP option in case.in2) with the value of 0.003 Ry. The obtained
> > total energy should be taken with caution, especially when comparing
> > to another case without smearing.
> >
> > Oleg
> >
> >
> > On Mon, Jan 13, 2014 at 11:31 AM, Muhammad Sajjad <sajjadpu at gmail.com>
> wrote:
> >> Dear users
> >>
> >> I am running optimization calculation fro a ternary alloy at 25% doping
> >> concentration. The lattice constant is 4.87. for -5, 0, 5 values ,
> >> convergence is not taking place for these values (-5, 0, 5). I have
> >> increased and decreased the mixing factor from 0.20 in case.in0 file,
> also i
> >> have increased the enhancing parameter in case.inm file. One more thing
> I am
> >> using only 100 k-points. Anyone please suggest the possible solution.
> >>
> >> True regards
> >> M. Sajjad
> >>
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>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
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