[DFTB-Plus-User] .cube file

[Bálint Aradi]

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/

  Best regards,

    Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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