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What is EATOM means?

Posted: Mon Feb 29, 2016 12:30 pm
by ArtKa
Dear all,
each POTCAR file contain EATOM value, which is "energy of isolated pseudoatom" (https://www.vasp.at/vasp-workshop/slide ... tabase.pdf).
Sometime EATOM have a quite big values (for example, 774 eV for potassium).
If I calculate the energy of one isolated K atom (using 1 atom per cell 12*12*12 A), the total energy of cell (free energie of the ion-electron system) is only ~ -0.11eV.
My question is that is the value of EATOM really means and how it affect on the total energy of system?

Thanks you for replies and sorry for my ignorance.

Re: What is EATOM means?

Posted: Mon Feb 29, 2016 4:21 pm
by admin
EATOM is the energy of the pseudoatom in the reference configuration,
for which the pseudopotential (PP) was generated. For a vasp-user
the values of variables in the header of a POTCAR are mostly not of any
practacal use, just comments by the developer of the PP.