[Pw_forum] About gaussian cubic format

[Tone Kokalj]

On Wed, 2009-10-28 at 16:55 +0100, Lorenzo Paulatto wrote:
> In data 28 ottobre 2009 alle ore 16:49:42, saqib javaid  
> <javaid at ipcms.u-strasbg.fr> ha scritto:
> > i found that
> > inter atomic distances are the same as in SCF input file, but origin for
> > plotting has changed. I hope i am clear enough this time...
> 
> Dear Saqib,
> it does not come from the Gaussian file, but from XCrysDen itself, which  
> translates all the atoms inside the primitive unit cell. If you want all  
> the atoms in they original positions follow the menu Displa -> Unit of  
> repetition -> translational asymmetric unit.

To add to this comment, which raises two issues:

(1) if your system is periodic (i.e. crystal or surface), use XSF file
instead of gaussian cube file as to have the possibility to use/generate
periodic images

(2) if your system is a molecule "in the box", put the molecule in the
center of the box, as this will avoid the "translational" problem
discussed above.

Regards, Tone

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html