In DFT, the Coulomb energy is defined as the sum of Hartree energy, nuclear-electron attraction, and nuclear-nuclear repulsion. In VASP output, we can find the Hartree energy, and also the nuclear-nuclear repulsion (sum of alpha Z and Ewald energy). My question is, how to get the nuclear-electron attraction term?

  • $\begingroup$ Did you get the Coulomb energy from the output? $\endgroup$
    – Camps
    May 24, 2022 at 12:36
  • $\begingroup$ @Camps The output contains a number of different energies, including the ones mentioned in the post. But there is no "Coulomb energy" in the output. Also, as asked here, it is not clear where to find the nuclear-electron attraction term. $\endgroup$ May 24, 2022 at 18:29
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    $\begingroup$ The nuclear-electron interaction (really Kohn-Sham particles, not electrons) is modelled with the pseudopotential, so the relevant energies are the local and non-local pseudopotential terms. However, pseudopotentials introduce arbitrary level-shifts in your eigenenergies, so depending on what you're doing you may need to correct the results somehow. Also note that this neglects the core electrons. $\endgroup$ Jun 1, 2022 at 16:01
  • $\begingroup$ Was the comment by Phil useful? Can you let us know what remains to be answered for you? Are you still working on this? Please update us! $\endgroup$ Feb 6, 2023 at 20:46
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    $\begingroup$ @NikeDattani This question is not a problem anymore for me. Thanks for asking! $\endgroup$ Mar 21, 2023 at 18:09

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