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
Elio
Regards
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