[Wien] Fatband calculation using relativistic basis

Santu Baidya santubaidya2009 at gmail.com
Wed Sep 25 08:49:09 CEST 2013


Dear Prof. Peter Blaha,

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

But for without spin-orbit calculation I got non-zero values for JATOM 3
d-level at Fermi level....

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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