[Wien] Query about getting converged solution using PRATT
shamik chakrabarti
shamik15041981 at gmail.com
Tue Jan 25 11:14:50 CET 2022
Thank you so much Sir
On Tue, 25 Jan 2022 at 15:40, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> Then you have to reduce spheres. Use reduce_rmt
> Am 25.01.2022 um 10:49 schrieb 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
>>
>> _______________________________________________
>> Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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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
>
> _______________________________________________
> Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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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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