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

[Laurence Marks]

I was trying hard to get you to work through your own science. I went
"soft" in my last email, indicating the direction (point defect science
101).

However, working out for you how to model this is too far. Maybe someone
else who works on EFG will. Or not.

_____
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 Mon, Jun 8, 2020, 16:32 Ashwani Kumar <ashwani.ism at gmail.com> wrote:

> 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
> <https://urldefense.com/v3/__https://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.165206__;!!Dq0X2DkFhyF93HkjWTBQKhk!EGAJTDuMWmulhy0PtrMbv_PD04pO7aBQyZRzTCtN7fby7b2hKrcV8JMdEwKYw1lBubSjJg$>
> (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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