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

[R.Perez Garcia]

Dear Prof. Aradi,
You are right (howeer in my case there was not a shift but a huge displacement).
I make the mistake of using the values of the waveplot output instead of using my actual origin and actual box size (from geom.gen) so both units and wrong 0,0,0 were leading me to bad results).
I tried  with a small grid resolution and after using CUBEMANIP to sum and subtract, it looks closer to what I expect. 
At the moment, I am running it with a high resolution and I will comment on it as soon as it is finish.
Thank you so much for your kind and exact comments, Rodrigo

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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