What is EATOM means?
Posted: Mon Feb 29, 2016 12:30 pm
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.
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.