UT theoretical chemistry code forum

Dear Sir:

I have used the program bader in combination with chgsum.pl. They work beautifully. I am running molecular dynamics using VASP, and thus have a large CHG file for a total of 30000 steps of MD. I would like to know if the program bader can be used to analyze charge distribution using CHG instead of CHGCAR, and at the same time do the kind of the work chgsum.pl does.

Thank you very much.


yigang zhang

No, the CHG file does not have enough precision in many cases, and we do not support the analysis of it. If you want to analyze a particular structure, you will need to generate a CHGCAR file.

Dear Dr. Graeme:

Thank you for your reply. It is true CHG file has a lower precision. I will generate CHGCAR at the particular MD step I want.

zhangyg