I have a question about the qtl output files with spin-orbit interaction. I
produced the case.qtlup files with the following sequence of calculations:
lapw1 -band -up -orb
lapw1 -band -dn -orb
lapwso -up -orb
lapw2 -band -qtl -up -so
This sequence is wrong !!!
The LDA+U orbital
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100620/066e39b9/attachment-0001.htm
Unfortunately, lapw0 can't handle the fcc Th (Thorium), the endless
loop is still in brj.f .
I attempt to simply adjust the q, but no effect.
Thanks,
feng
2010/6/15 wanxiang feng fengwanxiang at gmail.com:
All results became reasonable,
Thanks for your help!
Feng
2010/6/14 Peter Blaha
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