jellium background
Posted: Thu Sep 25, 2008 10:24 pm
Dear VASP experts:
My question is about the jellium background that is applied automatically by VASP for neutralization when calculating the charged supercell.
When we get the TOTEN values for a +q charged supercell, are the Hartree energy of the -q jellium background charges and the Coulombic interaction energy between the explicitly treated electrons and the jellium background charges included in the value of the TOTEN in the OUTCAR file?
Thanks.
My question is about the jellium background that is applied automatically by VASP for neutralization when calculating the charged supercell.
When we get the TOTEN values for a +q charged supercell, are the Hartree energy of the -q jellium background charges and the Coulombic interaction energy between the explicitly treated electrons and the jellium background charges included in the value of the TOTEN in the OUTCAR file?
Thanks.