[DFTB-Plus-User] .cube file

[Vladimir Yushkevich]

Dear Reinaldo Pis Diez,

My problem is that I have only cube file only for the density. For this
reason I have to get cube file for EP by making transformation density into
potential. And this task is complicated due to periodic boundary conditions
for surface slab.I decided to ask somebody who has experience in analysing
of EP.

Best regards, Vladimir

2010/11/18 Reinaldo Pis Diez <reinaldo.pisdiez at gmail.com>

> Dear Vladimir,
>
> Although I never calculated EPs for slabs nor for solids, I should
> say that EP's are mapped on electronic density surfaces. That is,
> you need two cube files, one for the density and other for the EP.
> I was checking some older links regarding visualization of outputs
> from different programs, but unfortunately they all are broken :-(
> Regards,
>
> Reinaldo
>
> On 11/18/2010 09:43 AM, Vladimir Yushkevich wrote:
> >
> >       Dear Bálint Aradi,
> >
> > Thank you for the previous answer. How about electrostatic
> > potential? I need to make additional transformations? If, yes, I
> > need to use Ewald summation technique (my system is surface slab)?
> > Or may be is possible to get potential directly from DFTB+ output?
> >
> > Best regards, Vladimir Yushkevich
> >
> >
> >
> > 2010/11/9 Bálint Aradi <balint.aradi at bccms.uni-bremen.de
> > <mailto:balint.aradi at bccms.uni-bremen.de>>
> >
> >     Dear Vladimir,
> >
> >      > My question is concerning to the .cube (Gaussian Cube) file
> >     structure. This
> >      > file is generated by Waveplot. The number of grid points in
> >     each direction
> >      > which I use is 50. The all volume of supercell is divided by
> >     this number in
> >      > each direction. For this we can interpret obtaining charge
> >     density like each
> >      > value in .cube file (the block of data after header and
> >     coordinates)
> >      > correspond to density in quite small volume? I need some
> >     integrated density
> >      > (for example for different XY planes in my supercell). I
> >     guess that Waveplot
> >      > uses formatted output for charge density like:
> >      >
> >      > *for* (*int* ix = 0; ix<nX; ix++) {
> >      >
> >      > *for* (*int* iy = 0; iy<nY; iy++) {
> >      >
> >      > *for* (*int* iz = 0; iz<nZ; iz++) {
> >      >
> >      > System.*out*.print(" "+ density[ix][iy][iz]);
> >      >
> >      > *if* (iz % 4 == 3) System.*out*.print("\n");
> >      >
> >      > }
> >      >
> >      > System.*out*.print(" end y"+"\n");
> >      >
> >      > }
> >      >
> >      > }
> >      >
> >      > Is it true? I mean that the grid is arranged with the X axis
> >     as the outer
> >      > loop and the Z axis as the inner loop?
> >
> >       That's true, we use the "traditional" Gaussian cube format. One
> >     description you find e.g. here
> >
> >     http://local.wasp.uwa.edu.au/~pbourke/dataformats/cube/<http://local.wasp.uwa.edu.au/%7Epbourke/dataformats/cube/>
> >     <http://local.wasp.uwa.edu.au/%7Epbourke/dataformats/cube/>
> >
> >       Best regards,
> >
> >         Bálint
> >
> >     --
> >     Dr. Bálint Aradi
> >     Bremen Center for Computational Materials Science, University of
> >     Bremen
> >     http://www.bccms.uni-bremen.de/en/~b_aradi<http://www.bccms.uni-bremen.de/en/%7Eb_aradi>
> >     <http://www.bccms.uni-bremen.de/en/%7Eb_aradi>
> >
> >
> >
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> >
> >
> >
> >
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