[Wien] Query about getting converged solution using PRATT
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Jan 25 11:10:40 CET 2022
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 <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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>
>
> --
> 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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