Dear Blaha I have copied this file and complied it. But still i am getting this error. I checked with diffident version 09.2, 10.1, and 11.1 all of them were doing same thing. Please tell me if i have to do something more Thank you very much Rostam
2011/5/19 Peter Blaha <pblaha at theochem.tuwien.ac.at> > Hi, > I could verify your problem. > > Symmetry was not adapted for such a simple monoclinic CXZ case (with only > one atom at the origin). > > Replace rstruc.f in SRC_symmetry by the attached file and recompile. > > Thanks for reporting > > Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar: > > 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 >> > > 0 > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110523/98f3204d/attachment.htm>