Hi all, I am setting up files using StructGen of C2/c symmetry crystal with 4 inequivalent atoms as below
C 2/c a 7.247 b 11.697 c 5.090 alpha 90 beta 134.226 gamma 90 Positions 283 0.0 0.134 0.75 23 0.0 0.370 0.25 8 0.261 0.051 0.380 8 0.354 0.208 0.861 It's a monoclinic structure with 4 symmetry elements, group 15 from Bilbao server. StructGen, however shows B2b as group 15, I assumed it's due to the unique axis b so I still went with it. But then I am getting 'Error - cell parameters are not consistent with space group' no matter what. By looking at the struct file, it's clear that something is not right since there are no symmetry operations. I got structure from some other computational paper so positions should be right Thanks Jonas BiVO4 CXZ LATTICE,NONEQUIV.ATOMS: 415_B2/b MODE OF CALC=RELA unit=ang 13.694851 22.104135 9.618710 90.010000134.226000 90.010000 ATOM -1: X=0.00000000 Y=0.13400000 Z=0.75000000 MULT= 1 ISPLIT= 8 Bi83 NPT= 781 R0=0.00000500 RMT= 1.9100 Z: 83.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.00000000 Y=0.37000000 Z=0.25000000 MULT= 1 ISPLIT= 8 V 23 NPT= 781 R0=0.00005000 RMT= 2.1700 Z: 23.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 3: X=0.26100000 Y=0.05100000 Z=0.38000000 MULT= 1 ISPLIT= 8 O 8 NPT= 781 R0=0.00010000 RMT= 1.9100 Z: 8.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 4: X=0.35400000 Y=0.20800000 Z=0.86100000 MULT= 1 ISPLIT= 8 O 8 NPT= 781 R0=0.00010000 RMT= 1.9100 Z: 8.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0 NUMBER OF SYMMETRY OPERATIONS -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121102/1cdc6024/attachment.htm>