QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hsuya on January 3, 2020, 09:22

Title: Bader Charge Analysis
Post by: hsuya on January 3, 2020, 09:22

Is there a tutorial on bader charge analysis? Which block should I select in the analysis in scripter to  implement it in quantum atk?

Title: Re: Bader Charge Analysis
Post by: Petr Khomyakov on January 3, 2020, 11:50

Take a look at this manual page https://docs.quantumatk.com/manual/Types/Bader/Bader.html. Note that our documentation website https://docs.quantumatk.com/ allows for searching information using keywords.

Title: Re: Bader Charge Analysis
Post by: hsuya on January 6, 2020, 07:50

Actually I asked to know whether there was a tutorial with an example for this.
I tried to perform this however I got a few errors.
 1. Should I increase the number of k-points?
 2. What does this mean, "If a pseudo-potential DFT calculation was used to generate this charge density then the core electron density must be included
      in order to get meaningful results. "?
 3. In the manual page I found something written about using FHI-AIMs however I could only find the option for FHI pseudopotential.

Title: Re: Bader Charge Analysis
Post by: Anders Blom on January 8, 2020, 08:33

At an earlier point in our code, we had the possibility to use FHI-Aims diretcly from ATKPython. This is not longer possible, so the only proper use of the Bader charge analysis would be based on output results from VASP, at this point. Since the QuantumATK plane-wave engine support PAW as of the 2019.12 version, it is possible that we can support Bader charge analysis natively in the future.