[Wien] inclmcopy setup

[hao wang]

Dear Prof. Blaha and users,
  Thank you very much.  
  The PuO2 AF structure file built along (001). 4 Pu have the same symmetry and Pu1=Pu2=up, Pu3=dn. the inst file is attached. the net spin is zero. So please tell me where is wrong. 

the inst file for 3 kinds of Pu atoms

Pu
Rn 4  
5, 3,3.0  N
5, 3,0.0  N
5,-4,2.0  N
5,-4,0.0  N
6, 2,1.0  N
6, 2,0.0  N
7,-1,1.0  N
7,-1,1.0  N
Pu
Rn 4  
5, 3,3.0  N
5, 3,0.0  N
5,-4,2.0  N
5,-4,0.0  N
6, 2,1.0  N
6, 2,0.0  N
7,-1,1.0  N
7,-1,1.0  N
Pu
Rn 4  
5, 3,0.0  N
5, 3,3.0  N
5,-4,0.0  N
5,-4,2.0  N
6, 2,0.0  N
6, 2,1.0  N
7,-1,1.0  N
7,-1,1.0  N
O
He 3  
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N


For sure, I used the suggested structure of 4 kinds of Pu atoms like:

puo2                                                                           
P   LATTICE,NONEQUIV.ATOMS:  5                                                 
MODE OF CALC=RELA unit=bohr                                                    
 10.318287 10.318287 10.318287 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Pu1        NPT=  781  R0=0.00000100 RMT=   2.17      Z: 94.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Pu2        NPT=  781  R0=0.00000100 RMT=   2.17      Z: 94.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.50000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Pu3        NPT=  781  R0=0.00000100 RMT=   2.17      Z: 94.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 8          ISPLIT= 8
      -4: X=0.75000000 Y=0.75000000 Z=0.25000000
      -4: X=0.75000000 Y=0.25000000 Z=0.75000000
      -4: X=0.25000000 Y=0.75000000 Z=0.75000000
      -4: X=0.25000000 Y=0.25000000 Z=0.75000000
      -4: X=0.75000000 Y=0.75000000 Z=0.75000000
      -4: X=0.75000000 Y=0.25000000 Z=0.25000000
      -4: X=0.25000000 Y=0.75000000 Z=0.25000000
O          NPT=  781  R0=0.00010000 RMT=   1.92      Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.00000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Pu4        NPT=  781  R0=0.00000100 RMT=   2.17      Z: 94.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   8      NUMBER OF SYMMETRY OPERATIONS


the same process was passed and a Pmmm subgroup is obtained and is neither t nor k relationship with Fm-3m. 


thank you very much