[DFTB-Plus-User] .cube file

[Reinaldo Pis Diez]

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/>
>
>       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>
>
>
>
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