[Wien] temperature dependent DFT (band, ...) calculations

[Laurence Marks]

I really think such questions are inappropriate for this list. If you have
general physics questions such as this, you should ask on some appropriate
list.

This list is an appropriate place for real problems with using Wien2k.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sat, Apr 18, 2020, 08:33 Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:

> Dear Experts,
>
> Could you please confirm that if I have temperature dependent lattice
> parameters, from DFT calculation, then whatever properties like band,
> phonon, elastic, ... , I compute will be considered as temperature
> dependent ?
> Yes, ionic positions should be relaxed what I know.
> My own answer would be yes for this query but I need a confirmation.
>
> It would be a help from computational resources point of view. I do not
> want to test the calculation and see the the difference as system is more
> computational time demanding.
>
> Thank you very much.
>
> Regards
> Bhamu
>
>
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