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

[R.Perez Garcia]

Perfect, it works smoothly..
Thank you all, R

On 16-10-12, Bálint Aradi  <balint.aradi at bccms.uni-bremen.de> wrote:
> 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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