The numbers are ok, but if all your eigenvalues have such small partial
charges for atom 3, you will never see anything.
I checked case.qtlup file at Fermi level (0.5Ry) and I find that there
are near zero numbers corresponding to JATOM 3 d-levels ....
0.52203 3 0.00190 0.00004 0.00140 0.00090 0.00000 0.00000 0.00029
0.00000 0.00021 0.00046 0.00000 0.00025 0.00000 0.00007 0.00000 0.00000
0.00004 0.00000 0.00010 0.00000
The partial charge of this state for atom 3 is only 0.0019 !
The p-charge is 0.0014 and it has 3 contributions (0.00090, 0.00029 and
0.00021)
and of course also the d-charge is VERY small.
If all your charges of atom 3 are that small, it is rather clear that
you see "nothing". To plot such charges, you would maybe need a
"radius-factor of 100, but basically this state does NOT have any
significant contribution of atom 3.
But for without spin-orbit calculation I got non-zero values for JATOM 3
d-level at Fermi level....
Of course the p (and d) charges can be decomposed into relativistic
qu.numbers, but the output will be meaningless.
0.52230 3 0.02796 0.00005 0.00388 0.00067 0.00099 0.00221 0.00737
0.00007 0.00251 0.00113 0.00203 0.00162 0.00113
How can it be possible!!!
Am I missing something. Can you give some suggestion?
Thank you very much,
Santu Baidya
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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WWW:
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