Visualizing AVF/ACF/BCF.dat files

Bader charge density analysis

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andreshidalgo_4
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Joined: Mon Apr 25, 2022 2:58 am

Visualizing AVF/ACF/BCF.dat files

Post by andreshidalgo_4 »

Hi everyone,

I'm very new at using Bader Charge Analysis. I did some calculations using a .cube file obtained from GPAW and I obtained three files:
AVF.dat, ACF.dat, and BCF.dat.

I want to use VESTA for viewing the result of the Bader analysis but the .dat files cannot be read by VESTA.
How can I visualize the output files?

Thanks in advance.
graeme
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Re: Visualizing AVF/ACF/BCF.dat files

Post by graeme »

The Bader analysis is not really about visualization. If you look in the ACF.dat file, you can find partial charges of each atom. If there is some need to visualize the Bader volumes, that can be done, but it is not particularly useful.
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