[QE-users] How to extract the px, py, pz, dz2, ....contributions with SOC from projdos out

[Elio Physics]

Dear all,

I am studying the contribution of the orbitals to the bands of a structure, in the presence of spin orbit coupling. At the beginning of the projwfc.x output file, I got:

     state #   1: atom   1 (S  ), wfc  1 (l=0 j=0.5 m_j=-0.5)
     state #   2: atom   1 (S  ), wfc  1 (l=0 j=0.5 m_j= 0.5)
     state #   3: atom   1 (S  ), wfc  2 (l=1 j=0.5 m_j=-0.5)
     state #   4: atom   1 (S  ), wfc  2 (l=1 j=0.5 m_j= 0.5)
     state #   5: atom   1 (S  ), wfc  3 (l=1 j=1.5 m_j=-1.5)
     state #   6: atom   1 (S  ), wfc  3 (l=1 j=1.5 m_j=-0.5)
     state #   7: atom   1 (S  ), wfc  3 (l=1 j=1.5 m_j= 0.5)
     state #   8: atom   1 (S  ), wfc  3 (l=1 j=1.5 m_j= 1.5)
.
.
.
      state #  39: atom   5 (W ), wfc  3 (l=2 j=1.5 m_j=-1.5)
     state #  40: atom   5 (W), wfc  3 (l=2 j=1.5 m_j=-0.5)
     state #  41: atom   5 (W), wfc  3 (l=2 j=1.5 m_j= 0.5)
     state #  42: atom   5 (W), wfc  3 (l=2 j=1.5 m_j= 1.5)
     state #  43: atom   5 (W ), wfc  4 (l=2 j=2.5 m_j=-2.5)
     state #  44: atom   5 (W ), wfc  4 (l=2 j=2.5 m_j=-1.5)
     state #  45: atom   5 (W), wfc  4 (l=2 j=2.5 m_j=-0.5)
     state #  46: atom   5 (W), wfc  4 (l=2 j=2.5 m_j= 0.5)
     state #  47: atom   5 (W), wfc  4 (l=2 j=2.5 m_j= 1.5)

The l=1 wavefunctions are the p contributions. But How can we specifically identify which one is px, py and pz?
Similary, how to identify which ones of the 10 d orbitals are the dz^2 for example

regards

Elie
Federal Universiy of Rondonia
Brazil
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