VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Feb 12 2010 - 15:00:45 CST

On Fri, 2010-02-12 at 13:29 -0600, Decai Yu wrote:
> Dear All,
>
>
>
> I am trying to load VASP CHGCAR and xyz file together to VMD.
>
> The xyz file is converted from CHGCAR.
>
> However, it seems that charge density and atoms in xyz file do not
> overlap.
>
> How can I solve this problem?

i don't anything about VASP, or the corresponding plugins,
but could it be that your system is not orthorhombic?

in that case, the density is most likely rotated
for proper PBC display and you'd have to use the
same transformation on the coordinates. do you
have the coordinates in a different format? one
that has the cell included...

axel.

>
> You help is appreciated.
>
>
>
> Regards,
>
>
>
> Decai Yu
>
> Northwestern University
>
>
>
>
>
> 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com
http://sites.google.com/site/akohlmey/
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.