Bader charge on each atom is different?

Bader charge density analysis

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KimberlyLondon
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Joined: Wed Jan 27, 2021 12:47 pm

Bader charge on each atom is different?

Post by KimberlyLondon »

Dear sir and Bader users

Iam using the VASP4.6.34 and Bader (Version 0.28a 07/12/12) and I followed the following instructions to calculate the bader charge on each atom

1. LAECHG = .TRUE.
2. chgsum.pl AECCAR0 AECCAR2
3. bader CHGCAR -ref CHGCAR_sum
at the end, the valence electrons are exactly converged,but my problem is....the atoms with same neighbours does not contains the same charge.So I increased the FFT grid from 108x108x196 to 216x216x392 still results the same problem.I also tried 324x324x588,but in this case the VASP generates very large CHGCAR AECCAR*(2GB) files and i cannot intigrate them on windows version. plz help me to solve this case.Here the atoms 1-16,17-32,33-40, are Carbons with the respective same environment and 41-48 are Nitrogens. The problem is with 17-32 and 33-40 atoms.Thanks in Advance.
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Last edited by KimberlyLondon on Fri Jan 29, 2021 7:24 am, edited 2 times in total.
graeme
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Re: Bader charge on each atom is different?

Post by graeme »

If you can make your charge density files available to me, I can take a look.

Also, try adding the "-b weight" flag to see if that improves the precision of the calculations.
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