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

[Ashwani Kumar]

Dear Dr. Marks,
(a). which functionals you recommend.
(b).And how should i model it.
But same method reported for Ta -doped Hafnia. EFG matches very well with
experimentally determined value. Even the assysmetry parameter matched to
accuracy of ~17% (assymetry parameter seems to be sensitive to structure
relaxation). Please see
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.165206  (Table
IV),

thanking you,
A. kumar

On Tue, Jun 9, 2020 at 1:35 AM Laurence Marks <laurence.marks at gmail.com>
wrote:

>
>
>> ###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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