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LAECHG = TRUE is necessary for bader population analysis?

Posted: Wed Mar 30, 2011 12:53 pm
by cenwanglai
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

Posted: Thu Mar 31, 2011 6:03 am
by graeme
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

Re: LAECHG = TRUE is necessary for bader population analysis

Posted: Thu Mar 31, 2011 2:23 pm
by cenwanglai
Thanks! I think it is what I need to do.