No. You can say the electronic subsystem (often also called the
electronic temperature) was treated at 315 Kelvin.
For a true finite temp calculation you miss the main effect, namely that
atoms vibrate and their amplitude is temp dependent. Depending on the
property of interest, you need phonons, entropy contributions,
supercells with temperature dependent random displacements or Molecular
dynamics calculations.
PS: Even for T=0 you "miss" the zero point motion, which in few cases
can even show up in some properties (eg. they correct the lattice
parameter by a few hundreds of an Ang).
Am 07.08.2023 um 21:15 schrieb Brik Hamida:
Dear
This is the corresponding case.in2 :
TOT (TOT,FOR,STR,STRF,QTL,EFG,FERMI)
-12.0 76.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
TEMP 0.002 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6
0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6
0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6
0 0 2 0 4 0 4 3 6 0 6 3 6 6
16.0 GMAX
NOFILE FILE/NOFILE write recprlist
According to this file and wien2k guide : TEMP =0.002 Ry , so TEMP
=0.027211408 eV .
I guess , as TEMP in ryd, that TEMP =K*T
SO: T=Temperature = 0.0272 / K .
T = 315 Kelvin
If what I wrote is correct, can I say that my DFT calculation with hf,
is carried at T= 315 Kelvin and not at 0K ?
Thanks
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