<div>Hi Michael and all Wien users,<BR>I want to hit Al2O3 supercell problem once again.<BR>Actually the problem is not yet resolved.I have done one more operation in a different way.<BR>Putting 12 positions against single Al atom and 18 positions against single O atom, I just manually edit case.outputsgroup by adding all 36 symmetry operations for 167 (R-3c) hexagonal axes. But the same ROTDEF error occured as I told you before. </div> <div>Is there any other way of adding the required (36) symmetry to the structure?<BR>Please help me.<BR>Regards,<BR>Swati<BR><BR><B><I>Michael Fischer <dommiguel@gmx.de></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Hello,<BR><BR>I think I can identify the problem, without knowing how to solve it (in <BR>an efficient way): The bottom of the struct-file must contain all <BR>symmetry operations of the hexagonal setting of space group 167, i.e. <BR>the 12 ones
of the rhombohedral setting times 3 (translations in <BR>hexagonal cell) -> 36 symmetry operations.<BR>As we constructed your struct-file by modifications of the one for the <BR>rhombohedral setting, it contains only 12 symmetry operations. This is <BR>where the error in the outputs-file comes from, where you read <BR>something like this:<BR><BR>The (multiplicity of this atom)*(number of pointgroup-operations) is <BR>NOT<BR>= (number of spacegroup-operations)<BR>MULT: 18 ISYM: 2 NSYM 12 <--- if <BR>NSYM was 36, everything would be fine<BR>Check your struct file with sgroup -wien case.struct<BR><BR>I suspect the ROTDEF-error is connected to this, too.<BR><BR>As I said, I do not have a clue how to fix this efficiently. It could <BR>be possible to add the necessary symmetry operations at the bottom of <BR>the file by hand, but I think/hope that more experienced users will <BR>have a better solution.<BR>Alternatively, you could specify all 30 atoms on formally
inequivalent <BR>positions, each with MULT = 1.<BR><BR>Regards<BR>Michael<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR>