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Posted: **Mon May 30, 2022 7:16 am**

Hi all,

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?

Posted: **Mon May 30, 2022 10:47 am**

In the output, VASP reports all individual energy contributions. It is very rare that you want to check these individually, they are mostly there for debugging purposes.

Code: Select all

 Free energy of the ion-electron system (eV)                                                                      
  ---------------------------------------------------
  alpha Z        PSCENC =         2.76051321
  Ewald energy   TEWEN  =      -213.98274834
  -Hartree energ DENC   =       -14.16697611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -19.33173789
  PAW double counting   =        65.95520812      -30.76852678
  entropy T*S    EENTRO =        -0.07260604
  eigenvalues    EBANDS =         2.94303847
  atomic energy  EATOM  =       206.12257231
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.54126304 eV

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Coulomb energy in VASP

Coulomb energy in VASP

Re: Coulomb energy in VASP