I guess you did everything right.
After convergence I checked the case.dmatup files and case.dmatdn files
and from this file I can see that the occupancy of f electrons is 0.
Where do you "see" that the occupancy is zero ???
I see 0.9755 electrons in m-3, very little in m=-2,
0.9637 m-1,
0.8154 m0
and very little for positive m values for spin-up
and for spin-dn it is more or less the opposite, which yields a
nonmagnetic state as requested when using runsp_c, but with 6 4f
electrons occupied and basically you have your 2+ state.
Values of ~0.9 correspond to charges inside spheres and these are
actually "fully occupied states" ("1").
I recommend to run: x lapwdm -up -so and check the scfdmup file.
You should see there the spin/orbital magnetic moments and also the
density matrices are printed in a better readable way.
case.dmatup
1 atom density matrix
3 0.000000 0.000000 -3.873579 L, Lx,Ly,Lz in global orthogonal system
9.75544909E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4.89941545E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.08865453E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 -1.70985033E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9.63702371E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4.26550825E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 8.15368166E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
4.89941545E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.51575769E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 -1.70985033E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.37754752E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4.26550825E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4.07877186E-03 0.00000000E+00
case.dmatdn
1 atom density matrix
3 0.000000 0.000000 3.873579 L, Lx,Ly,Lz in global orthogonal system
4.07877186E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4.26550825E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.37754752E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 -1.70985033E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.51575769E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4.89941545E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 8.15368166E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
4.26550825E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9.63702371E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 -1.70985033E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.08865453E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4.89941545E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9.75544909E-01 0.00000000E+00
~
Now if I want to perform calculations for Sm2+, so I have to put
occupancy 1 for ml=-3, -2,-1,0,1,2 and 0 for ml=3. Now my question is
there are 14 terms for ml=-3, -2 and so on. Which term should be
replaced by 1 among the 14 terms and after replacing it how to do non
magnetic GGA+U+SO calculations for the set occupancy. Any suggestion
would be of great help to me.
Anup Pradhan Sakhya (Ph.D.)
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