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Re: [abinit-forum] Band selective electron density map

From: Xavier Gonze <xavier.gonze@uclouvain.be>
To: forum@abinit.org
Subject: Re: [abinit-forum] Band selective electron density map
Date: Wed, 19 Mar 2008 07:50:17 +0100
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On 18 Mar 2008, at 18:48, Patrick B. Hillyard wrote:

Dear ABINITers,
I am performing calculations using semicore pseudopotentials and am
interested in making electron density plots. I am outputting the density,
using cut3d to format the file, and using an external utility to plot.
However, I am only interested in viewing the valence electron density. Is
there a way to exclude the semicore bands that are included since I am using
a semicore pseudopotential?

Thanks for any help,
Patrick Hillyard

Dear Patrick,

You should have a look on test v2#47 : select the
occupation numbers corresponding to the valence bands,
in a non-self-consistent run, with iscf=-3 .

Best regards,
Xavier

Band selective electron density map, Patrick B. Hillyard, 03/18/2008
- Re: [abinit-forum] Band selective electron density map, Xavier Gonze, 03/19/2008