[Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

[Anup Shakya]

Dear Prof Blaha,

Thank you very much for the reply. At first I have initialized using
init_lapw -sp
then did runsp_c_lapw -p
after scf convergence did
initso_lapw
and then choose symmetso yes for spin polarized calculations which changed
the structure and so I accepted the new structure, then I copied .indm file
.inorb files and added the U value for l=3 orbital and modified the files
accordingly. I also copied .indm file as .indmc and did
runsp_c_lapw -so -orb -p

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.

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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