LAECHG = TRUE is necessary for bader population analysis?
Moderator: moderators
-
- Posts: 46
- Joined: Sun Jun 13, 2010 5:46 am
LAECHG = TRUE is necessary for bader population analysis?
If just the valance electrons are related in bonding, may be the static SCF CHGCAR is just OK for bader population analysis. Why it is important for core electrons instead?
Re: LAECHG = TRUE is necessary for bader population analysis
The core charge is essential for defining the Bader volumes. It is necessary to have a charge density maximum at the atomic centers, and for many elements -- particularly those giving up valence electrons in chemical bonds, this only occurs when the core charge is present.
As with your other post, I suggest that you follow the instructions on this page:
http://theory.cm.utexas.edu/bader/vasp.php
As with your other post, I suggest that you follow the instructions on this page:
http://theory.cm.utexas.edu/bader/vasp.php
-
- Posts: 46
- Joined: Sun Jun 13, 2010 5:46 am
Re: LAECHG = TRUE is necessary for bader population analysis
Thanks! I think it is what I need to do.