[DFTB-Plus-User] plotting charge transfer and format error in "wfc.3ob-2-1.hsd" file

[SRKC Sharma Yamijala]

Dear Prof. Balint,

Thank you for your reply.

I do have considered the same origin, lattice vectors and same grid points
(50 50 50), but, it didn't work. However, I have solved the problem by
copying and pasting the other coordinates (in my case I have just pasted
the coordinates of nanotube in the cube file of molecule and vice-versa)
and changed the number of atoms. In the latter case it didn't complain.

Thanking you for your support,
Sharma.







********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************

On Thu, Mar 12, 2015 at 7:51 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Sharma,
>
> > I have  added the coordinates and the number of atoms to the cube files
> > manually. It worked properly.
>
> Cubemanip gives indeed a *warning*, if the geometries do not match, but
> should work nevertheless. It refuses to work, however, if the grids are
> not compatible (you do not have the same origin, the same grid vectors
> and the same number of grid points along each direction). In latter
> case, any operation between grid points is questionable.
>
>   Best regards,
>
>     Bálint
>
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>
>
>
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>
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