[Wien] Basic question of convergence of structure

[shamik chakrabarti]

Dear Prof. Marks and Wien2k users,

      The structure 2 is taking almost 150 iterations for each structure
(during volume optimization) and at each step I have to change iqtslave to
0 as there appears an error semicore band ranges are too large. After
converging with iqtslave 0 I am changing it to 1 again for final
convergence. Doing these are taking unnecessary time. Do you think that I
should continue or abandoned it & take structure 1 which converge in
maximum 25 iterations without showing any error.

Looking forward to hearing from you.

with regards,

On Tue, 19 Mar 2024 at 22:21, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Thank you Prof. Marks, yes the composition is same & also the k-points are
> same. For 10% uncertainty I would go and complete the calculation for
> structure 2.
>
> On Tue, 19 Mar 2024 at 22:07, Laurence Marks <laurence.marks at gmail.com>
> wrote:
>
>> Assuming that the composition is the same and the technical parameters
>> are comparable, I would say that there is a 90% probability that the one
>> that converged in 25 iterations is lower in energy -- and a 10% uncertainty.
>>
>> ---
>> Professor Laurence Marks (Laurie)
>> www.numis.northwestern.edu
>> https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought" Albert Szent-Györgyi
>>
>> On Tue, Mar 19, 2024, 21:25 shamik chakrabarti <shamik15041981 at gmail.com>
>> wrote:
>>
>>> Dear Wien2k users,
>>>
>>>                        I have a basic question regarding convergence
>>> achieved in structural model. If we see that one type of structure (with
>>> definite space group symmetry) converge smoothly with much less number of
>>> iteration ~ 25 iterations while another type of structure with primitive
>>> lattice converge with a large number iterations ~ 100 iterations, can we
>>> qualitatively conclude that structure 1 is more stable & correct structure
>>> in comparison to structure 2, before simulating energy of the two
>>> structures for comparison.
>>>
>>> Looking forward to your response eagerly.
>>>
>>> with regards,
>>>
>>> --
>>> Dr. Shamik Chakrabarti
>>> Research Fellow
>>> Department of Physics
>>> Indian Institute of Technology Patna
>>> Bihta-801103
>>> Patna
>>> Bihar, India
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20240320/9308ae0f/attachment.htm>