[DFTB-Plus-User] .cube file

Vladimir Yushkevich yushkevich.v.n at gmail.com
Mon Nov 8 19:24:20 CET 2010


Dear DFTB+ users



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?



Best regards, Vladimir
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