You have to read the UG more carefully. It does NOT say you should change TOT to FERMI while running a scf cycle.
Only once the scf cycle is finished, you may proceed with optics. Am 07.10.2010 17:42, schrieb hossien rahnama: > Dear Marks, > Thank you for your reply. There is not any errors with *TOT* in case.in2 for > scf calculations. After changing *TOT* to *FERMI* in case.in2 this error > creat in scf calculations. > Regards, > Rahnama > Dr. H.A.Rahnamaye Aliabad > Department of physics,Tarbiat Moallem university of Sabzevar, > Sabzevar,Iran > > 2010/10/7 hossien rahnama <h_rahnamay at yahoo.com <mailto:h_rahnamay at > yahoo.com>>: > > Dear Wien2k users, > > > > Hi, According to user guide, for calculation of optical properties, I have > > changed TOT to FERMI in Case.in2. but I have faced with following error in > > scf calculations: > > > > > stop error > > > > > > > > mixer 0000000000403229 Unknown Unknown Unknown > > > > libc.so <http://libc.so/>.6 00002AE0DB000436 Unknown Unknown Unknown > > > > mixer 0000000000403316 Unknown Unknown Unknown > > > > mixer 00000000004102B8 Unknown Unknown Unknown > > > > Image PC Routine Line > > Source > > > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > > > > CORE END > > > > LAPW2 - FERMI; weighs written > > > > LAPW1 END > > > > LAPW1 END > > > > LAPW1 END > > > > LAPW0 END > > > > > > > > > > > > Please it would be possible for you let me to know, how to solve this > > problem? > > > > Best regards, > > > > Rahnama > > > > > > Dr. H.A.Rahnamaye Aliabad > > Department of physics,Tarbiat Moallem university of Sabzevar, > > Sabzevar,Iran > > > > _______________________________________________ > > 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 > > > > > > > > -- > Laurence Marks > Department of Materials Science and Engineering > MSE Rm 2036 Cook Hall > 2220 N Campus Drive > Northwestern University > Evanston, IL 60208, USA > Tel: (847) 491-3996 Fax: (847) 491-7820 > email: L-marks at northwestern dot edu > Web: www.numis.northwestern.edu <http://www.numis.northwestern.edu/> > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ <http://www.numis.northwestern.edu/> > Electron crystallography is the branch of science that uses electron > scattering and imaging to study the structure of matter. > _______________________________________________ > 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 -- 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/ --------------------------------------------------------------------------