[Wien] Crystal field splitting

[Salman Zarrini]

+++++++++++++++++++
Dear Martin and Delamora,

Many thanks for your answer, actually, controversial state for me here  
is "3d" orbitals of Ni elements crystalline together with "boron" in a  
orthorhombic structure, Pnma space group. I can see different kind of  
point group in case.outputsgroup(1,1,C1 for sort one, m,m,Cs for atom  
sort 2 and m,m,Cs for atom sort 3 and a "mmm,2/m,2/m 2/m,D2h" in the  
end for the whole structure)but I can not make a link between them and  
potential crystal filed splitting for this structure, for convenience  
the struct file has been enclosed, I would be thankful if you guided  
me to find the proper crystal filed.

Cheers,
Salman
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ni3b
P                            362_Pnma
             RELA
  9.859999 12.494418  8.292604 90.000000 90.000000 90.000000
ATOM  -1: X=0.18024000 Y=0.06237541 Z=0.15479748
          MULT= 8          ISPLIT= 8
      -1: X=0.81976000 Y=0.93762459 Z=0.84520252
      -1: X=0.68024000 Y=0.06237541 Z=0.34520252
      -1: X=0.31976000 Y=0.93762459 Z=0.65479748
      -1: X=0.31976000 Y=0.56237541 Z=0.65479748
      -1: X=0.68024000 Y=0.43762459 Z=0.34520252
      -1: X=0.81976000 Y=0.56237541 Z=0.84520252
      -1: X=0.18024000 Y=0.43762459 Z=0.15479748
Ni         NPT=  781  R0=0.00005000 RMT=    2.1100   Z:  28.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.02795073 Y=0.25000000 Z=0.63114648
          MULT= 4          ISPLIT= 8
      -2: X=0.97204927 Y=0.75000000 Z=0.36885352
      -2: X=0.52795073 Y=0.25000000 Z=0.86885352
      -2: X=0.47204927 Y=0.75000000 Z=0.13114648
Ni         NPT=  781  R0=0.00005000 RMT=    2.1100   Z:  28.00000
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.38206182 Y=0.25000000 Z=0.43792072
          MULT= 4          ISPLIT= 8
      -3: X=0.61793818 Y=0.75000000 Z=0.56207928
      -3: X=0.88206182 Y=0.25000000 Z=0.06207928
      -3: X=0.11793818 Y=0.75000000 Z=0.93792072
B          NPT=  781  R0=0.00010000 RMT=    1.5600   Z:   5.00000
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
   1
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
   2
-1 0 0 0.50000000
 0-1 0 0.00000000
 0 0 1 0.50000000
   3
-1 0 0 0.00000000
 0 1 0 0.50000000
 0 0-1 0.00000000
   4
-1 0 0 0.50000000
 0 1 0 0.50000000
 0 0 1 0.50000000
   5
 1 0 0 0.50000000
 0-1 0 0.50000000
 0 0-1 0.50000000
   6
 1 0 0 0.00000000
 0-1 0 0.50000000
 0 0 1 0.00000000
   7
 1 0 0 0.50000000
 0 1 0 0.00000000
 0 0-1 0.50000000
   8