[Wien] Query about getting converged solution using PRATT

[shamik chakrabarti]

Dear Prof. Marks,

                     I think there is a huge misunderstanding. I am patient
enough to see the simulation converging. However, using MSR1a I am getting
"error in mixer, check RMT & model". Is it due to that the RMT's are too
close during the optimization of both density & atomic coordinates?..
Should I eradicate the error by reducing the RMT more, say by 8%?

Looking forward to hear you soon.

with regards,

On Tue, 25 Jan 2022 at 13:19, Laurence Marks <laurence.marks at gmail.com>
wrote:

> 1. Most of your questions have already been answered.
>
> 2. I doubt that any of your calculations are converged. You are being very
> impatient. Run more iterations.
>
> 3. Some of your questions such as comparing hybrid fractions of 0.05 &
> 0.25 are equivalent to comparing skiing and eating samosa.
>
> 4. Stop fiddling in the hope that your calculations will match expt. What
> is the point?
>
> Do not use Pratt
> DO NOT use Pratt
> DO NOT USE PRATT
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Tue, Jan 25, 2022, 12:12 AM shamik chakrabarti <
> shamik15041981 at gmail.com> wrote:
>
>> Dear Wien2k users,
>>                                  In some calculations, I have noticed
>> that while MSR1 is failing to achieve convergence we are getting fine
>> convergence by using PRATT. However, I am reaching the final convergence by
>> using MSR1. Is this process correct?
>>
>> I have another query, to change the scheme from MSR1 to PRATT or PRATT to
>> MSR1 should I need to stop the calculation & edit case.inm or we can change
>> it during the running of SCF cycle.
>>
>> Looking forward to hearing from you.
>>
>> with regards,
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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