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