[DFTB-Plus-User] waveplot-cubemanip error

[Bálint Aradi]

> By doing the following command operation：/cubemanip '(($1)-(($2)+($3)))' ./mha-wp-abs2.cube ./c258-wp-abs2.cube ./tio2-wp-abs2.cube >> diff.cube
> But what I got is the following presentation:
> Warning: Nr. of atoms in './mha-wp-abs2.cube' and './c258-wp-abs2.cube' differ
> Warning: Origins in './mha-wp-abs2.cube' and './c258-wp-abs2.cube' differ!
> Warning: Grid vectors in './mha-wp-abs2.cube' and './c258-wp-abs2.cube' differ!
> Warning: Grid vectors in './mha-wp-abs2.cube' and './c258-wp-abs2.cube' differ!
> Warning: Nr. of atoms in './mha-wp-abs2.cube' and './tio2-wp-abs2.cube' differ
> Warning: Origins in './mha-wp-abs2.cube' and './tio2-wp-abs2.cube' differ!
> Warning: Grid vectors in './mha-wp-abs2.cube' and './tio2-wp-abs2.cube' differ!
> Warning: Grid vectors in './mha-wp-abs2.cube' and './tio2-wp-abs2.cube' differ!

The cube file contains two kind of information. The geometry of your
structure (position of your atoms) and some volumetric data (e.g. charge
density) on a grid. The tool "cubemanip" can only handle cases
correctly, where the grid for the volumetric data is the same, which is
apparently not the same in your case ("Grid vectors ... differ"). You
should only compare similar systems (similar in size and structure) with
that tool.

  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/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 263 bytes
Desc: OpenPGP digital signature
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20140107/2ce8492d/attachment.sig>