Dear Wien2k Users & Developers, I have a strange problem with the symmetry step (during the initialization procedure), seems not to be reported to the mailing list before. My original system was rather a big one, so I created a smaller struct file to track the error (attached). Struct file was checked with sgroup before initialization, there are no problems with rounding of positions as well. During the initialization, symmetry reports the error: ---------- ERROR ------------------ ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 1 ISYM: 12 NSYM 6 ERROR: Check your struct file with x sgroup ---------- ERROR ------------------ Space group is #148 R-3 with 6 symmetry operations. In the attached struct file there are 2 inequivalent positions: (6f) and (1a) =(0,0,0). If you remove the 1a atom, symmetry has no problems, but when (1a) is present, error pops up. It looks like symmetry wants to have 12 symm operations, instead of 6 (?). Is there an error in the symmetry program or how can I deal with such a structure? best, Bartek Wiendlocha Department of Condensed Matter Physics AGH University of Science and Technology Krakow, Poland
sg-148.struct-sgroup
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