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Author Topic: I need help on bader charge analysis  (Read 3647 times)

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Offline khariyahA

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I need help on bader charge analysis
« on: February 18, 2025, 03:04 »
Dear Sir,

I am trying to understand charge transfer using bader analysis. I tried to simulate the graphene with H2O attached to it. However I got a few errors. Please can anyone help me how to solve this.
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Offline filipr

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Re: I need help on bader charge analysis
« Reply #1 on: February 24, 2025, 17:35 »
You should use the PAW method instead of normconserving pseudopotentials. See also documentation and notes in the manual: https://docs.quantumatk.com/manual/Types/BaderCharges/BaderCharges.html
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