Send me your case.outputst file to my private email. Am 23.05.2011 16:53, schrieb Rostam Golesorkhtabar: > Dear Blaha > First of all, Thank you for your quick reply. > I have done all the steps you mentioned in the previous e-mail. > Unfortunately i am getting same error. > Best wishes > Rostam > > On Mon, May 23, 2011 at 4:32 PM, Peter Blaha > <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> > wrote: > > I have copied this file and complied it. But still i am getting > this error. > > > Did you copy the new executable ??? > > File copied. > cd $WIENROOT/SRC_symmetry > make > cp symmetry .. > > > 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 > <mailto:pblaha at theochem.tuwien.ac.at> > <mailto:pblaha at theochem.tuwien.ac.at > <mailto: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 > <mailto:blaha at theochem.tuwien.ac.at> > <mailto:blaha at theochem.tuwien.ac.at > <mailto:blaha at theochem.tuwien.ac.at>> WWW: > > http://info.tuwien.ac.at/theochem/ > > > -------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > <mailto:Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at>> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at > zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
