[QE-users] order of the quantum number mj in the pDOS output

Elio Physics Elio-Physics at live.com
Thu Jul 8 00:57:01 CEST 2021


Dear all,

I am trying to extract the partial density of states of a system in the presence of the spin orbit coupling (SOC). For example in the j=3/2 file, we  have four columns as expected:

     pdos(E)_1   pdos(E)_2   pdos(E)_3   pdos(E)_4
    0.000E+00  0.000E+00  0.000E+00  0.000E+00
    0.000E+00  0.000E+00  0.000E+00  0.000E+00
   0.000E+00  0.000E+00  0.000E+00  0.000E+00

Which column corresponds to which mj value? What is the underlying order? Is it -3/2, -1/2, 1/2, 3/2 or -3/2 3/2, -1/2, 1/2?

I tried to look at the PROJWFC documentation online but could not get a direct answer for the SOC case. Any help would be appreciated.

Thanks in advance

Elie
Federal University of Rondonia
Brazil.
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