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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