Hi Leila
The number and value of the colums in the description of charge
deppends on the number and type of orbitals that you used in the basis
(input file).
In the outfile you can find the distribution of charge in colums with
combinations of x,y,z coordinates: xy, x2-y2, z2, etc, for each atom
of the complete used cell.
Leila Hedayati <[email protected]> escribió:
I need to integrate the charge density over the unit cell in one
direction. I used macroave in the Util folder of SIESTA package, but
it doesn't work for spin polarized basis sets.
I tried to do it by hand, so I used rho2xsf to convert RHO to a
readable format, but I can not understand what are that 6 column in
the output file.
Best regards,
Leila
