[Wien] Effect of TEMP on optimized structure

[shamik chakrabarti]

Dear Prof. L. Marks,

                     Thank you for your response Sir. It removes my
confusion.
\
with regards,

On Tue, 26 Jul 2022 at 19:31, Laurence Marks <laurence.marks at gmail.com>
wrote:

> With a good k-mesh the difference with TEMPS [1] & TETRA for an insulator
> will be minimal. For a metal there will be a little as the default is at
> room temperature. Perhaps 1/40 eV/atom, which is far less than functional
> errors.
>
> [1] TEMP is not variationally rigorous, so may introduce small errors.
> They probably don't matter unless you do phonons or similar.
>
> --
> 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, Jul 26, 2022, 6:36 AM shamik chakrabarti <shamik15041981 at gmail.com>
> wrote:
>
>> Dear Wien2k users,
>>
>>                I have a structure with a 2D Brillouin Zone. I have
>> obtained the optimized structure with TETRA while when calculating EnergyI
>> shifted to TEMP smearing. My query is whether we would get different
>> optimized structure with using TEMP or the effect of TEMP on structure is
>> minimal?
>>
>> Looking forward to your reply.
>>
>> 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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