[Wien] Problem with SO calculation + ORB(nmod=2)

[Francisco Garcia]

Hello,


After running an SO calculation, I am tried to compute the orbital
moments using runsp_lapw -p -so -orb -i 100 -cc 0.0001 and the inputs
below. Unfortunately, grep :ORB *scf yielded no output. Thanks for
your help.

case.indmc:

-9.           Emin cutoff energy
 3            number of atoms for which density matrix is calculated
 1  1  3      index of 1st atom, number of L's, L1
 2  1  3      dtto for 2nd atom, repeat NATOM times

 3  1  3      dtto for 2nd atom, repeat NATOM times
 1 3          r-index, (l,s)index



case.inorb

2 3 0 nmod, natorb, ipr
PRATT, 1.0 mixmod, amix
1 1 3 iatom nlorb, lorb
2 1 3 iatom nlorb, lorb
3 1 3 iatom nlorb, lorb
0 nmodop
1 Ncalc
1 Ncalc
1 Ncalc
0. 0. 1. direction of M in terms of lattice vectors
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