Dear Dr. Blaha, Thanks for your reply. I have tested it for some examples including TiC, Rutile TiO2. and in all cases, it has failed to run any more.
Yours, On Fri, Oct 22, 2010 at 10:37 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > First of all, you should always upgrade to the latest WIEN2k version. > > Second: You do not tell us any detail about the calculations. Is this TiC ? > Could you run anything and only one particular case produces an > error ? > > Nobody can help you without details. > > Am 21.10.2010 19:56, schrieb mohaddeseh abbasnejad: > >> >> Dear users, >> >> I have installed wien version 9 successfully (without any error) on my >> computer (Linux CentOs 5.4, 2.6.18-164.el5 # x86_64 GNU/Linux), fortran >> compiler ifort 10, using these >> commands: >> >> O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip >> -DINTEL_VML -traceback >> L Linker Flags: $(FOPT) -L/opt/intel/mkl/9.0/lib/em64t >> -lpthread >> P Preprocessor flags '-DParallel' >> R R_LIB (LAPACK+BLAS): -lmkl_lapack64 -lmkl_em64t -lguide -lvml >> -pthread >> >> However, as I try to run the program by run_lapw, I receive this error and >> it stops. >> >> LAPW0 END >> forrtl: severe (71): integer divide by zero >> Image PC Routine Line Source >> lapw1 0000000000489A36 Unknown Unknown >> Unknown >> lapw1 0000000000489C34 Unknown Unknown >> Unknown >> lapw1 00000000004813E8 Unknown Unknown >> Unknown >> lapw1 0000000000427454 hamilt_ 375 >> hamilt_tmp_.F >> lapw1 0000000000415210 calkpt_ 156 >> calkpt_tmp_.F >> lapw1 0000000000443D87 MAIN__ 60 >> lapw1_tmp_.F >> lapw1 000000000040C242 Unknown Unknown >> Unknown >> libc.so.6 00000034FCA1D994 Unknown Unknown >> Unknown >> lapw1 000000000040C169 Unknown Unknown >> Unknown >> >> stop error >>> >> >> I was wondering if anyone could help me. >> Thanks in advance. >> >> Best regards, >> --------------------------------------------------------- >> >> Mohaddeseh Abbasnejad, >> Room No. 323, Department of Physics, >> University of Tehran, North Karegar Ave., >> Tehran, P.O. Box: 14395-547- IRAN >> Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 >> Cellphone: +98 917 731 7514 >> E-Mail: m.abbasnejad at gmail.com <mailto:m.abbasnejad at gmail.com> >> >> Website: http://physics.ut.ac.ir >> >> --------------------------------------------------------- >> >> >> >> _______________________________________________ >> 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/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- --------------------------------------------------------- Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir --------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101023/f3f0dc51/attachment.htm>
