Very Large Charges From Bader

Bader charge density analysis

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benmcomer
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Very Large Charges From Bader

Post by benmcomer » Mon Jul 23, 2018 8:37 pm

I have been trying to run a bader analysis on my system, but every time I do I get large positive charges. I am using VASP and run `chgsum.pl AECCAR0 AECCAR2` then run `bader CHGCAR -ref CHGCAR_sum`. INCAR also attached. I get similarly bad results when I use cube files from quantum espresso (though not the same results.)
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ACF.txt
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benmcomer
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Re: Very Large Charges From Bader

Post by benmcomer » Mon Jul 23, 2018 8:38 pm

INCAR did not attach to original post.
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INCAR.txt
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graeme
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Re: Very Large Charges From Bader

Post by graeme » Mon Jul 23, 2018 9:12 pm

What you are looking at is not the net charge - it is the number of valence electrons associated with each atom. To get the net charge, you need to take the (positive) nuclear charge and subtract the charge in the ACF file. I can't see what atoms you have in your system, but let's say that the first element is a second column element with two valence electrons. Then the nuclear charge (not including what is modeled by the pseudopotential) is +2 and the net charge will be +2 - 1.924 = +0.076.

benmcomer
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Re: Very Large Charges From Bader

Post by benmcomer » Tue Jul 24, 2018 1:34 pm

thanks graeme!

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