[Wien] hf error -monolayer

[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230807/cb7b4594/attachment.htm>