charge distribution on grid points

[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 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

[graeme]

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

[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

[graeme]

Use the -p atom_index or -p bader_index

[zhangyg]

Dear Graeme:

Thanks a lot!

zhangyg