[Wien] Query about getting converged solution using PRATT

[Laurence Marks]

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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