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Re: [abinit-forum] Vacuum level

From: "matthieu verstraete" <matthieu.jean.verstraete@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Vacuum level
Date: Tue, 18 Nov 2008 21:17:06 +0100
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try "prt1dm 1" and read the corresponding text files - the maximum of the potential along any given direction should be in the vacuum and should give you the reference vacuum level (in Ha by default).

or

"prtpot 1" and analyze the full 3D potential with cut3d.

Please see the web page for input variables for the definitions.

Matthieu

On Mon, Nov 17, 2008 at 6:24 AM, Marsusi <fmarsusi@yahoo.com> wrote:

Dear all,
How can one calculate the vacuum energy of a box, where a molecule is placed in
it, in order to compare the band structure of the molecule relative to vacuum
level.
Regards
F.

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72, Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain Fax : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500

[abinit-forum] Vacuum level, Marsusi, 11/17/2008
- Re: [abinit-forum] Vacuum level, matthieu verstraete, 11/18/2008
  - Re: [abinit-forum] Vacuum level, lan haiping, 11/18/2008