LAECHG = TRUE is necessary for bader population analysis?

Bader charge density analysis

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cenwanglai
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LAECHG = TRUE is necessary for bader population analysis?

Post 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?
graeme
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Re: LAECHG = TRUE is necessary for bader population analysis

Post 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
cenwanglai
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Joined: Sun Jun 13, 2010 5:46 am

Re: LAECHG = TRUE is necessary for bader population analysis

Post by cenwanglai »

Thanks! I think it is what I need to do.
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