I have a system, where I get a not logical result in bader charge analysis. If I plot the CHGCARs for the same calculation, it seems to be campletly different, than what the bader analysis says.
Has anyone expierienced a similar case?
My system is a Graphene layer with a Sodium adsorbed. The Sodium is in the center of a ring. Bader analysis says, that the electron from the sodium in transfered to only 3 of the carbons, but if I look at the electron density, it seems t be transferred to all 6 carbons.
The bader volumes seem to be almost the same size at every carbon.
You could compute the DDEC6 net atomic charges. These are the state-of-the-art method for charge assignment across diverse material types. The free Chargemol program (http://ddec.sourceforge.net) can compute these from the VASP files (AECCAR0, AECCAR2, CHGCAR, and POTCAR). See the following journal articles for details: Article Introducing DDEC6 atomic population analysis: Part 3. Compre...
,Article Introducing DDEC6 Atomic Population Analysis: Part 1. Charge...
, http://dx.doi.org/10.1039/c6ra05507a,
Is there any possibility to use DDEC6 charge partitioning in Quantum Espresso?
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