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

[Laurence Marks]

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

>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200607/71144939/attachment.html>