[Wien] Convergence problem

[Oleg Rubel]

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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