UT theoretical chemistry code forum

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 understand the relation between FFT-grid in CHGCAR and the real space coordinates of molecular dynamics simulation cell. Can someone kindly tell me how to do the transfer?

Thanks greatly.

zhangyg

The CHGCAR is the charge density at each point in real space.

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

Use the -p atom_index or -p bader_index

Dear Graeme:

Thanks a lot!

zhangyg