Dear Prof. Blaha and Wien2k users, I am interested to learn more about case.helpup031.
I have such file which has BAND# 47 E= 1.70440 WEIGHT= 0.0000000 L= 0 0.00000 0.000 0.000 0.000 0.000 -0.000 L= 1 16.20251 15.706 0.486 0.016 0.045 -0.048 L= 2 3.73455 1.582 2.153 0.000 0.000 0.000 D-EG: 0.00000 0.000 0.000 0.000 0.000 0.000 D-T2G: 3.73455 1.582 2.153 0.000 0.000 0.000 L= 3 2.39397 2.378 0.016 0.000 0.000 0.000 L= 4 0.02531 0.025 0.000 0.000 0.000 0.000 L= 5 0.01916 0.019 0.000 0.000 0.000 0.000 L= 6 0.00152 0.002 0.000 0.000 0.000 0.000 Here are my questions. 1. I notice those are exported from TCA and TCB (SUMA and SUMB) in csplit.f. I suppose L=0 refers to s states, L=1, p states, and so on. Column 2 is the sum of the remaining one. However, I do not understand why there are six columns. Is it due to the magnetic orbital quantum number m_l? 2. Is it appropriate to use those in the second column as the partial density of states for this band 47 for this element? I have summed them over all the help files, and indeed find that their sum is 100%. 3. For the moment, those entries are squares of the coefficients. From qdmft.F, ZSA is computed from h_ALMl(num). Would one use h_ALMl(num) as a coefficient of a Bloch wavefunction? Thank you so much for your help in advance! Best regards, Guoping
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