VMD-L Mailing List

From: Eduard Schreiner (eduard.schreiner_at_theochem.ruhr-uni-bochum.de)
Date: Wed Jan 26 2005 - 08:56:00 CST

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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> --------------------------------------------
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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 

-- 
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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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