Which VASP output energy, after sigma -> 0 or before, do you use when combining with zero point energy and vibrational entropy obtained via vtst tools? (Vtst tools provide the vibrational frequencies from which zero point energy and vibrational entropy are calculated.)

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    $\begingroup$ Nice question! Thanks for joining. the title is a little generic tho. What is it precisely that you are trying to calculate in the end? That might be a better title. $\endgroup$
    – Cody Aldaz
    May 18 '20 at 14:05
  • $\begingroup$ @CodyAldaz, can moderators change the title? $\endgroup$ Oct 31 '20 at 20:56

Always use the energy after extrapolation back to 0 K. The energy before the extrapolation is just from your smearing method and is a fictitious value.


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