[DFTB-Plus-User] Waveplot - CUBEMANIP .different size fragments.

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue Oct 16 09:49:21 CEST 2012


On 10/16/2012 09:07 AM, R.Perez Garcia wrote:
> for future users:
> using for all three fragments
> PlottedR‚egion = {
> Origin a { -0.2606880915E+01  0.1501589201E+02  0.3227004719E+01}
> Box ‘[angstrom“] = {
>   0.1002160145E+01  0.0000000000E+00  0.0000000000E+00
>   0.0000000000E+00  0.5433932370E+00  0.0000000000E+00
>   0.0000000000E+00  0.0000000000E+00  0.5449127867E+00
> }
> }
> does not work!
> the box is all weird  and misplaced.

  Can you justify your statement with a concrete example? Are you sure,
you are interpreting the cube-format correctly, when you claim this?

  I tried a fixed box similar to above with the previous input you've
sent me and I definitely get the correct mesh in the resulting cube
files. The only thing, which may surprise you, is that the grid is
shifted by the half diagonal of one volume element, to get a more
symmetric grid with respect to the boundaries. You can prevent this by
setting ShiftGrid = No. (Unfortunately, this keyword is not documented,
as I realize now.) But apart of that, everything seems to be correct to
me, and if you use the same PlottedRegion settings in all waveplot runs,
you should get compatible meshes.

  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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