[Wien] Energy converged but charge not converging for charged supercell

[Laurence Marks]

You are still not providing information. With expected RMTs for STO I don't
expect rkmax=5.5 to be adequate, and 4.0 is silly. I think your chemistry
is wrong as well.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sun, Jun 7, 2020, 15:29 Ashwani Kumar <ashwani.ism at gmail.com> wrote:

> Hello Dr. Marks,
>    I could not explain myself due to 40 kb size limitation. I want to
> calculate EFG, asymmetry parameter at Ta in Ta-doped Strontium titanate
> (3x3x3) supercell. Replaced 1 Ti atom with Ta atom. SCF converged well for
> neutral supercell (Ta in +4 OS). Then did force convergence and
> minimization to obtain optimized structure. Now supercell is made charged
> by adding 1e in  *case.in2* and *case.inm *edited by adding 1.0 (for
> Ta=+5 OS). SCF (:DIS and :ENE) converged for rkmax=4.0 but :DIS is not
> converging for rkmax=5.5. I wanted to speed up my calculation so initially
> started with rkmax=4.0 and then with rkmax=5.5 for charged supercell.
>
> thanking you,
> A. kumar
>
>
> On Sun, Jun 7, 2020 at 3:30 AM Laurence Marks <laurence.marks at gmail.com>
> wrote:
>
>> You have not provided enough information for anyone to guess. Basic info
>> is described in the list recommendation, and include:
>> 1) RMTs
>> 2) K-points
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