[Wien] Query about getting converged solution using PRATT

[shamik chakrabarti]

Dear Prof. Blaha,

                     I have encountered the mentioned problem while running
the volume optimization of FePO4 using GGA+U approach. I have edited the
optimize.job by entering "runsp_lapw -orb -fc 1.0 -ec 0.0001 -min" and have
encountered it during volume optimization.

Any response in this regard is awaited.

with regards,

On Tue, 25 Jan 2022 at 15:07, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
>> "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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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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