[Wien] temperature dependent DFT (band, ...) calculations
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Sat Apr 18 15:33:04 CEST 2020
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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