[Wien] Effect of TEMP on optimized structure

[Laurence Marks]

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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