[Wien] so+orb

[Pablo de la Mora]

I am trying to run a system with 'spin-orbit + LDA+U'
For this I tried to reproduce the non-magnetic FCC Au of the Novák 
notes, 'Calculation fo spin-orbit coupling' (not updated) and I found 
them confusing, degeneracies in the K=0 0 0 point do not change with SO. 
So I don't know if their results were wrong or I am doing it wrong.
I ran Au with:
    run -in1new
          (to get a better Au.in1)
    initso
          (I put emax=10)
    run
    run-so
The eigenvalues without SO and with SO are in 'Au.eigen', the non-SO 
values seem to correspond to the values obtained by Novák, but the SO 
values do not, the total energy I get is -1404mRy, compared with -885 
(Table 1), also I did not see any splitting that Novák reports for G7 
and G8.

Now I am trying to calculate NiO (antiferromagnetic).
It runs fine with:
    runafm
    runsp
then I can alternate different runs sequentially with
    runsp -so
    runsp -orb
and I don't get any problems. After this I can rerun any of them (runsp, 
runsp -so, runsp -orb).
When I try them in the same command:
    runsp -so -orb
it stops after the first iteration:
[pablo at mistla NiO-U]$ runsp -i 4 -orb -so
 LAPW0 END
 ORB   END
 ORB   END
 LAPW1 END
 LAPW1 END
LAPWSO END
 LAPW2 END
 LAPW2 END
[pablo at mistla NiO-U]$
What I understand is that SO and LDA+U can be calculated simultaneously, 
but somehow I am doing things wrong.
    Yours

             Pablo de la Mora
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