all electron charge density?

Message

Danny · #1 Post by **Danny** » Fri Mar 02, 2012 6:29 pm

Dear admin and Vaspers,

I would like to plot the total electronic charge of a system optimized with VASP. However, when I look into the CHGCAR file I find only the chargerdensity of the valence electrons. The core charges are not included.

Since VASP is in essence an all electron code, it should be possible to get the alle electron density instead of only the valence density. Is there is simple modification to the source possible to let VASP write the total charge density instead of only the valence charge? Or is it possible to reconstruct the missing core charges from the augmentation occupancies given at the end of the CHGCAR file? (and how?)

Kind regards,
Danny

Vahid Askarpour · #2 Post by **Vahid Askarpour** » Fri Mar 02, 2012 8:09 pm

Hi Danny,

The following link may be useful:

http://theory.cm.utexas.edu/bader/vasp.php

Vahid

Danny · #3 Post by **Danny** » Mon Mar 05, 2012 11:39 am

Thank you Vahid. I am however also still interested in knowing how the augmentation charges given at the end of a CHGCAR file can be used to generate the core densities.

Cheers
Danny

Danny · #4 Post by **Danny** » Fri Mar 09, 2012 2:27 pm