Question about CHGCAR ?

[Damien]

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

[graeme]

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.

[wren]

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

[Wenjie]

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.