[DFTB-Plus-User] projected Density of States with OrbitalResolved option are in cartesian coordinates?

anwar hasmy anwarhasmy at hotmail.com
Sun Mar 21 23:39:58 CET 2021


Dear all,
I have a concern regarding the outputs of the projected Density of States
of  px, py, pz orbitals. The extension in the file name of the outputs are by
default the quantum numbers "l" and "m" with the Shell and OrbitalResolved
options. I assumed that if the outputs correspond to the quantum numbers
l = 2, and m = -1 ,0, +1, this means that pz corresponds to m=0, and to find
px and py I have to add and subtract the p (-1) and p (+1), respectively.
However, this operation gives negative values  for the DOS.
Analyzing the DOS outputs in more details it seems that they do not correspond to
the quantum numbers m, but rather gives the results directly in cartesian
coordinates px, py, pz. I have done a couple of tests exchanging the axes in
the input files, etc, and everything points to this.

I would appreciate if someone confirms that in DFTB+, the extension in the name
file denoting m = 1 corresponds to px and m=-1 to py.

Best regards,  Anwar
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