[Wien] Basic question of convergence of structure

[shamik chakrabarti]

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
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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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