My Community

Hello every one.
I would like to plot the electron density. what command put i in the incar file and what i use to visualise the electron density?
Thank you in advance.

By default LCHARG = .TRUE. , and the charge density will be written to the CHGCAR-file at the end of the run (and also the CHG-file every 10th step). So unless you have changed LCHARG to .FALSE. these files should be written to the disk.

To visualize the charge densities there are a number of available alternatives, e.g.:

VMD: http://www.ks.uiuc.edu/Research/vmd/

Convert the CHGCAR-file into xsf-format and then read it with XCrySDen (http://www.xcrysden.org/ )

MATLAB: Write a script that reads the CHGCAR (or CHG) file.
The structure of the CHGCAR file is explained in the manual: http://cms.mpi.univie.ac.at/vasp/vasp/node66.html

Hope this helps.

Cheers
/Dan

<span class='smallblacktext'>[ Edited Sat Jan 10 2009, 04:21PM ]</span>