The difference of 'total charge' in OUTCAR and the charge obtained from Bader analysis

Bader charge density analysis

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chris
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The difference of 'total charge' in OUTCAR and the charge obtained from Bader analysis

Post by chris »

Dear all,

I have noticed that there is 'total charge' in OUTCAR, which is generally divided to charges on s p and d bands. Also, we can obtain the total electronic charge of an atom from Bader analysis. It seems that the two values are not correlated. What the difference of these two values? Can we use the 'total charge' to explain something?

Thanks in advance.

Regards.
graeme
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Re: The difference of 'total charge' in OUTCAR and the charge obtained from Bader analysis

Post by graeme »

The total charge values reported in the OUTCAR are the values of the charge density projected onto spheres. The radius of the spheres is either specified in the INCAR (RWIGGS) or specified in the POTCAR files for PAW potentials.

The Bader charges use the Bader volumes rather than spheres to calculate the total charge.
chris
Posts: 7
Joined: Sat Sep 03, 2016 10:29 am

Re: The difference of 'total charge' in OUTCAR and the charge obtained from Bader analysis

Post by chris »

Many thanks for the quick reply.
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