[Wien] inclmcopy setup

[王 昊]

Dear All,
  I am running wien2k_10.1 on intel Xeon-X5680 with linux, f90. I am calculating PuO2 in fluorite structure. For the antimagnism, following the manual of P45, I built two structure files, one without antimagnism and the other with it as the attached files. Changed magnetic order in case.inst, copied case.struct_sgroup to case.struct_supergroup, ran afminput and obtained right case.outputafminput. However case.inclmcopy_st was not built automatically. I have checked the archives of mailing list and tried to solve. In case.output_sgroup with antimagnetism, the subspacegroup of P4/mmm is neither t nor k relationship with Fm-3m with nonmagnetism, i guessed that is reason why WEIN2k could not build inclmcopy file automatically. So question is how to build inclmcopy, especially how to decide LM value if by hand?

antimagnetism

puo2                                                                          
P   LATTICE,NONEQUIV.ATOMS:  4                                                
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=-2
Pu1        NPT=  781  R0=0.0000010 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=-2
Pu2        NPT=  781  R0=0.0000010 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= 2          ISPLIT= 8
      -3: X=0.00000000 Y=0.50000000 Z=0.50000000
Pu3        NPT=  781  R0=0.0000010 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=0.0001000 RMT=    1.92     Z:  8.0                   
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
  16      NUMBER OF SYMMETRY OPERATIONS


nonmagnetism

PuO2_nonmag                                                                   
F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m                                       
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= 2
Pu         NPT=  781  R0=0.00000100 RMT=    2.1700   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=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 2
       2: X=0.75000000 Y=0.75000000 Z=0.75000000
O          NPT=  781  R0=0.00010000 RMT=    1.9200   Z:  8.0                  
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      NUMBER OF SYMMETRY OPERATIONS




  Any suggestions are appreciated in advance.
yours sincerely