ABINIT Discussion Forums

Hi folks

I would like to get the total electron density of my system. The density in the DEN file integrates to the number of valence electrons.

If I'm using pre-rolled pseudopotentials (not PAW) downloaded from the abinit website, is there an easy way to get a density including the core electrons?

Ciao
Terry

Well, according to manual, the way to achieve this is to use prtden keyword (PAW only):

'prtden=3 causes generation of a file _PAWDEN that contains the bulk full charge density (valence+core)'.

The catch is that you need to provide external files in the working directory, with atomic core and valence charge (two-column format) for every distinct atom type in your structure .
I would be grateful if someone can answer me from just how to generate these files?

Hi!

I'm not completely sure, but I think that you can find these at
http://www.abinit.org/downloads/all_core_electron

Cheers!

Igor L.

Igor,

These are the all-electron files for Hirschfeld charge analysis.
Manual clearly states there must be two (core + valence) files per atom for prtden .eq. 3 to work.
Abinit stops with error if these files are not present in working directory.
Also, can someone explain why the separate valence-charge file is needed?

Regards,

Nikola