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

[Laurence Marks]

..from a Fe ..

_____
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, 17:44 Laurence Marks <laurence.marks at gmail.com> wrote:

> To get it to converge, you need to have a sensible model [1]. Ta
> substitution for Ti in STO is a n-type semiconductor. Think it through.
>
> If a small structure like this takes "too long", you need more resources.
>
> [1] Someone recently sent me a structure which would not converge. It had
> a H atom 1 Angstrom from a Few. GIGO.
>
> _____
> 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
>
>>
>>
>>
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