UT theoretical chemistry code forum

Dear Graeme:

Thanks a lot!

zhangyg

Dear Graeme:

Thanks for your response.

I have another question, can the grid points belonging to a particular bader volume or atom be printed out?

Thanks.

zhangyg

Dear Sir: I want to know the charge distribution on dense grid points in my molecular dynamics simulation cell, that is, a file that contains (real space) coordinates of the grid points and the charges on these points. Can Bader print out such a file? The question may sound stupid, I guess I do not ...

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

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 in...