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["lan haiping" <lanhaiping@gmail.com>]

Another way may just use macroave utility, whose doc
is at  $abinit/doc/macroave.

On Wed, Nov 19, 2008 at 4:17 AM, matthieu verstraete <matthieu.jean.verstraete@gmail.com> wrote:

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

-- 
Hai-Ping Lan 
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping@gmail.com, hplan@pku.edu.cn