great reply, thanks a lot, lot of things found from your data dear Samuel
B. Trickey.
Stay blessed.
On Sun, Apr 19, 2020 at 12:08 AM Sam Trickey wrote:
> Regarding the question of temperature effects, let me add some
> remarks about electronic temperature.
>
> Under diverse circumstances (e.g.
Regarding the question of temperature effects, let me add some
remarks about electronic temperature.
Under diverse circumstances (e.g. laser heating) it is possible
for the electrons and phonons to have very different temperatures
for experimentally meaningfully long times. Of course it also
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
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
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
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
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
7 matches
Mail list logo
