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.
What is EATOM means?
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Re: What is EATOM means?
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.
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.