UT theoretical chemistry code forum

Dear all,

I would like to know what is exactely written in the CHGCAR file of VASP because I would like to extract more information than the information provided
using the Bader Charge analysis program (plane averaged charge density for example).

I did not find enough information in VASP forum so I was wondering if someone in this forum may help me.

Is it possible for example to evaluate a plane averaged charge density in electrons.m-2?

In the manual of VASP, they say that CHGCAR contains "rho.V". what does it means?

Thanks in advance,

Damien

You have probably already seen this page, but it does concisely describe the format of the chgcar file:
http://cms.mpi.univie.ac.at/vasp/vasp/node66.html

Basically, it has the simulation box, atomic coordinates, and then a grid of charge density values.

Evaluating a plane averaged charge density is not difficult. If you are looking for a program or script to do this, you can contact Lijun Xu <xulijun@u.washington.edu>

rho.V is the actual charge density and V is the volume of a cell, so rho*V is the charge in that cell.

Hi there,

I was wondering if anyone could answer the simple question: What units does the CHGCAR file use? I've been googling left and right, and I'm fairly sure the VASP manual doesn't say...

Thanks,
Lusann

I think the unit used in VASP is number of electrons in each volume. Basically, it's the charge density at that grid point times the volume associated with one grid point.