Whether NUPDOWN pertains to all the valence electrons in the system or to the valence electrons on a given atom?
Suppose NELECT=440 (due to several atoms).
Whether NUPDOWN pertains to all the electrons in the system or electrons on a given atom?
Moderators: Global Moderator, Moderator
-
Chinnappanravi
- Newbie
- Posts: 5
- Joined: Wed Feb 21, 2007 3:29 am
Whether NUPDOWN pertains to all the electrons in the system or electrons on a given atom?
-
merzuk.kaltak
- Administrator
- Posts: 295
- Joined: Mon Sep 24, 2018 9:39 am
Re: Whether NUPDOWN pertains to all the electrons in the system or electrons on a given atom?
NUPDOWN sets the difference between the number of electrons in the up and down channel inside the unit cell.
Setting the number of electrons on specific ions is not supported in VASP.