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

[Dr. K. C. Bhamu]

Dear Prof. Peter,
Thank you very much for taking my query into consideration.
Your reply gives me some understanding and now I should read the paper you
mentioned and some other related appropriate literature.

Thank you very much.

Regards
Bhamu



On Sat, Apr 18, 2020 at 9:12 PM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> If you are lucky, yes, but in general, the answer is NO !!!
>
> The lattice parameter is only a "mean value", and is a "prerequisite"
> for a finit temp calculation.
>
> But think about: what means "Termperature"  ?
>
> It vibrations, which are excited more or less with T. The atoms move
> around heavily and this can be even anisotropic.
> And one measures basically an average of a certain quantity while the
> atoms are vibrating around.
>
> Calculating phonons gives you entropy and free energies;
> Doing properties with temperature dependent average displacements gives
> you properties at finite T.
>
> One example: Physical Review B, 98 (2018), S. 235205.
>
>
> Am 18.04.2020 um 15:33 schrieb Dr. K. C. Bhamu:
> > 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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>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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