[DFTB-Plus-User] .cube file

Vladimir Yushkevich yushkevich.v.n at gmail.com
Thu Nov 18 13:43:22 CET 2010


 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>

> 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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