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<span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Dear all,</span>
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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:</div>
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state # 1: atom 1 (S ), wfc 1 (l=0 j=0.5 m_j=-0.5)
<div> state # 2: atom 1 (S ), wfc 1 (l=0 j=0.5 m_j= 0.5)</div>
<div> state # 3: atom 1 (S ), wfc 2 (l=1 j=0.5 m_j=-0.5)</div>
<div> state # 4: atom 1 (S ), wfc 2 (l=1 j=0.5 m_j= 0.5)</div>
<div> state # 5: atom 1 (S ), wfc 3 (l=1 j=1.5 m_j=-1.5)</div>
<div> state # 6: atom 1 (S ), wfc 3 (l=1 j=1.5 m_j=-0.5)</div>
<div> state # 7: atom 1 (S ), wfc 3 (l=1 j=1.5 m_j= 0.5)</div>
<span> state # 8: atom 1 (S ), wfc 3 (l=1 j=1.5 m_j= 1.5)</span></div>
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<span>.</span></div>
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<span> state # 39: atom 5 (W ), wfc 3 (l=2 j=1.5 m_j=-1.5)
<div> state # 40: atom 5 (W), wfc 3 (l=2 j=1.5 m_j=-0.5)</div>
<div> state # 41: atom 5 (W), wfc 3 (l=2 j=1.5 m_j= 0.5)</div>
<div> state # 42: atom 5 (W), wfc 3 (l=2 j=1.5 m_j= 1.5)</div>
<div> state # 43: atom 5 (W ), wfc 4 (l=2 j=2.5 m_j=-2.5)</div>
<div> state # 44: atom 5 (W ), wfc 4 (l=2 j=2.5 m_j=-1.5)</div>
<div> state # 45: atom 5 (W), wfc 4 (l=2 j=2.5 m_j=-0.5)</div>
<div> state # 46: atom 5 (W), wfc 4 (l=2 j=2.5 m_j= 0.5)</div>
<span> state # 47: atom 5 (W), wfc 4 (l=2 j=2.5 m_j= 1.5)</span></span></div>
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The l=1 wavefunctions are the p contributions. But How can we specifically identify which one is px, py and pz?
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Similary, how to identify which ones of the 10 d orbitals are the dz^2 for example</div>
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regards<br>
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Elie</div>
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Federal Universiy of Rondonia<br>
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<span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Brazil</span><br>
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