Dear all WIEN2k user I have a problem during the initialization of very simple structure. this is my structure:
Al CXZ LATTICE,NONEQUIV.ATOMS: 1 12 C2/m RELA 7.636043 6.156375 7.636043 90.000000 90.00000 138.091152 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Al1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 13.0 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 If you execute x symmetry you will see this message at the END of case. outputs file: COULD NOT DETERMINE LOCAL ROTATION MATRIX!!! And suggested struct file of symmetry program is corrupted as well. Please let me know how can solve this problem Thank you very much in advance Rostam -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110519/198d9322/attachment.htm>