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.
jellium background
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crazyweed
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jellium background
Last edited by crazyweed on Thu Sep 25, 2008 10:24 pm, edited 1 time in total.
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crazyweed
- Newbie
- Posts: 4
- Joined: Mon Dec 10, 2007 4:52 pm
- License Nr.: 867
jellium background
Any reply from admin such as it's a secret / it's not a valid question because.../ I am not sure ...is appreciated.
Any comment from other users is also welcome.
Any comment from other users is also welcome.
Last edited by crazyweed on Thu Oct 16, 2008 5:11 pm, edited 1 time in total.