« previous next »
Pages: [1]   Go Down

Author Topic: I need help on bader charge analysis  (Read 3646 times)

0 Members and 1 Guest are viewing this topic.

Offline khariyahA

  • Heavy QuantumATK user
  • ***
  • Posts: 33
  • Country: my
  • Reputation: 0
    • View Profile
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.
Logged

Offline filipr

  • QuantumATK Staff
  • Heavy QuantumATK user
  • *****
  • Posts: 93
  • Country: dk
  • Reputation: 8
  • QuantumATK developer
    • View Profile
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
Logged
Pages: [1]   Go Up
« previous next »