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 all electron charge density?

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Danny
Fri Mar 02 2012, 06:29PM Quote
Registered Member #955
Joined Thu Nov 02 2006, 04:35PM
Location: Ghent, Belgium
posts 196
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



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Vahid Askarpour
Fri Mar 02 2012, 08:09PM Quote
Registered Member #2501
Joined: Sat Sep 27 2008, 05:35PM
Location: Halifax, Canada
posts 23
Hi Danny,

The following link may be useful:

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

Vahid
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Danny
Mon Mar 05 2012, 11:39AM Quote
Registered Member #955
Joined: Thu Nov 02 2006, 04:35PM
Location: Ghent, Belgium
posts 196
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

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Danny
Fri Mar 09 2012, 02:27PM Quote
Registered Member #955
Joined: Thu Nov 02 2006, 04:35PM
Location: Ghent, Belgium
posts 196
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