[Wien] x symmetry -up ERROR: negative position in rstruc

%20x%20symmetry%20-up%20ERROR%3A%20negative%20position%20in%20rstrucIn-Reply-To=%3C4DC0EE22.7060705%40theochem.tuwien.ac.at%3E *Wed May 4 08:11:46 CEST 2011* - Previous message: [Wien] x symmetry -up ERROR: negative position in rstruc http://zeus.theochem.tuwien.ac.at/pipermail/wien

[Wien] x symmetry -up ERROR: negative position in rstruc

Dear wien users, I'm trying to generate struct file for defect by doing the following procedure: 1. start with primitive unit cell 2. run supercell command to generate 2x2x2 F supercell 3. split two atom (I would like to have two defects) 4. run x sgroup and copy the case.struct_sgroup to

[Wien] x symmetry -up ERROR: negative position in rstruc

Thanks for the report. I can confirm the problem with your struct file (and ifort 12 ?? bug ??). Although the coordinates are printed as: 17 0.000 0.500 0.250 a print* statements reveals that it is -1.xxxd-18 (instead of zero). Thus the following if statement stops