[Wien] hf error -monolayer

[Peter Blaha]

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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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