[Wien] Query about getting converged solution using PRATT

[Peter Blaha]

I hope you know that forces with hybrid-DFT are not supported.

So if you use MSR1a (optimizing Positions) and -hf  I can well imagine 
that you get overlapping spheres.

Go back to your original struct file. You can optimize Positions ONLY in 
PBE (or DFT+U or EECE).

You MUST NOT use   -hf -min  switches at the same time.



Am 25.01.2022 um 09:48 schrieb 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 <http://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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-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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