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

[Laurence Marks]

>
> ###Ta substitution for Ti in STO is a n-type semiconductor. Think it
> through.###
> Yes sir. But i do not dope Ta directly. It's by way of nuclear
> transmutation, Ta forms at site of Ti. Hafnium-181 (radioactive and a TDPAC
> probe) is doped in STO. Hf-181 (stable OS: +4) decays into Ta-181 (stable
> OS: +5).
>
Ta at a Ti site is a dopant.  There are only two reasonable approximations:
a) Ta "as is" (neutral cell), where the extra Ta n-type state may be
localized or delocalized. Vanilla PBE may get this wrong. This models high
Ta doping levels.
b) A +ve charged cell (remove one electron) to model the n-type state being
"elsewhere", i.e. a dilute limit.

Adding an electron makes little sense IMHO.

>
> I will try to repeat calculation with 6.5.
>
> Just one more thing, very recently i noticed that space group is not
> mentioned in case.struct file after structure relaxation (case.struct file
> already attached in previous mail).  Do " x sgroup" need to run after
> structrue relaxation also.
>
No

>
> --
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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