Dear Prof. Blaha and developers, I believe the attached struct file has appropriate parameters for the "12_B2/m" spacegroup. After I run "x sgroup" in w2web in Wien2k 12.1, it says "sgroup found: 12 (C 2/m) [unique axis c] cell choice 2". I suppose that its most likely correct, but was just curious if perhaps the "C 2/m" is a typo and should be "B 2/m" in the character array "comnt_B_C2h_sgrp" in SRC_sgroup/sgrp_mon.c.
Kind Regards, Gavin -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121016/49922b05/attachment.htm> -------------- next part -------------- Zr2Ni7 CXZ LATTICE,NONEQUIV.ATOMS: 612_B2/m MODE OF CALC=RELA unit=ang 8.877937 23.836259 15.561901 90.000000 90.000000105.920000 ATOM -1: X=0.59820000 Y=0.38670000 Z=0.00000000 MULT= 2 ISPLIT= 8 ATOM -1:X= 0.40180000 Y=0.61330000 Z=0.00000000 Zr1 NPT= 781 R0=0.00001000 RMT= 2.4200 Z: 40.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.38550000 Y=0.11600000 Z=0.00000000 MULT= 2 ISPLIT= 8 ATOM -2:X= 0.61450000 Y=0.88400000 Z=0.00000000 Zr2 NPT= 781 R0=0.00001000 RMT= 2.4200 Z: 40.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.01010000 Y=0.75400000 Z=0.00000000 MULT= 2 ISPLIT= 8 ATOM -3:X= 0.98990000 Y=0.24600000 Z=0.00000000 Ni1 NPT= 781 R0=0.00005000 RMT= 2.1500 Z: 28.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.13130000 Y=0.92380000 Z=0.16250000 MULT= 4 ISPLIT= 8 ATOM -4:X= 0.86870000 Y=0.07620000 Z=0.83750000 ATOM -4:X= 0.86870000 Y=0.07620000 Z=0.16250000 ATOM -4:X= 0.13130000 Y=0.92380000 Z=0.83750000 Ni2 NPT= 781 R0=0.00005000 RMT= 2.1500 Z: 28.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.87660000 Y=0.57920000 Z=0.16790000 MULT= 4 ISPLIT= 8 ATOM -5:X= 0.12340000 Y=0.42080000 Z=0.83210000 ATOM -5:X= 0.12340000 Y=0.42080000 Z=0.16790000 ATOM -5:X= 0.87660000 Y=0.57920000 Z=0.83210000 Ni3 NPT= 781 R0=0.00005000 RMT= 2.1500 Z: 28.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.25260000 Y=0.74930000 Z=0.24640000 MULT= 4 ISPLIT= 8 ATOM -6:X= 0.74740000 Y=0.25070000 Z=0.75360000 ATOM -6:X= 0.74740000 Y=0.25070000 Z=0.24640000 ATOM -6:X= 0.25260000 Y=0.74930000 Z=0.75360000 Ni4 NPT= 781 R0=0.00005000 RMT= 2.1500 Z: 28.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 4 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 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 3 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 4