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The density, including the cores?
Posted: Wed Jun 08, 2011 6:11 pm
by Dr Eigen
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
Re: The density, including the cores?
Posted: Wed Oct 05, 2011 11:44 am
by nnikola
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?
Re: The density, including the cores?
Posted: Wed Oct 05, 2011 12:08 pm
by ilukacevic
Hi!
I'm not completely sure, but I think that you can find these at
http://www.abinit.org/downloads/all_core_electronCheers!
Igor L.
Re: The density, including the cores?
Posted: Fri Oct 07, 2011 11:30 am
by nnikola
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