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QuantumATK => General Questions and Answers => Topic started by: khariyahA on February 18, 2025, 03:04

Title: I need help on bader charge analysis
Post by: khariyahA 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.

Title: Re: I need help on bader charge analysis
Post by: filipr 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