VMD-L Mailing List
From: Eduard Schreiner (eduard.schreiner_at_theochem.ruhr-uni-bochum.de)
Date: Wed Jan 26 2005 - 08:56:00 CST
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rschurhammer_at_chimie.u-strasbg.fr wrote:
> Hello,
> I am trying to visualize wannier orbitals obtained from cpmd calculations
> with vmd, i get one problem. My molecule is at
> the corner of a box, and the orbital i wanted to draw is splitted in 4
> parts
> at each corner of the dice. Is there a possibility to recenter everything ?
> Thanks for your help.
> Sincerely,
>
> Rachel Schurhammer
>
>
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>
Hey Rachel,
I think You generated Your cube files with cpmd2cube, right?
If this is the case try the option
-inbox:
with cpmd2cube, which puts atoms inside unit cell centred around origin
and also wraps the volumetric data, and/or
-center
which, centres density around centre of mass of system.
An other possibility would be to recalculate the Wannier orbitals using
MOLECULE CENTER ON
in CPMD input.
Eddi
-- -- ======================================================================= Eduard Schreiner e-mail: eduard.schreiner_at_rub.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-22121 Ruhr-Universitaet Bochum - NC 03/52 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.rub.de =======================================================================
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