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

[Dr. K. C. Bhamu]

Dear Prof. L. Marks,
I do not think that this query is not related to this list.
Yes, it can be asked somewhere else but as Wien2K is my primary DFT tool so
I thought to ask here.
In many research papers we see that the authors report lattice parameters
at 0K and 300K.
If I take lattice parameters that is mentioned for 300K (from experimental
paper) and do a DFT calculation using Wien2K then should we consider our
all DFT calculations at 300K?
Ideally DFT does all the calculations at 0K but I am a bit confused in
such a situation where we have lattice parameters at some higher
temperature.
I think my query  appropriate this this list and hoping a
appropriate response to someone from the list.


Thank you very much.

Regards
Bhamu



On Sat, Apr 18, 2020 at 7:48 PM Laurence Marks <laurence.marks at gmail.com>
wrote:

> 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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