[Wien] why some k-points are not treated by irrep?
Dear All, When I execute 'irrep' program and after that calculate band-structure along certain directions in k-space with 'spaghetti', 'spaghetti' ignores k-points along some directions in k-space giving a massage that 'this or that point not treated with irrep'. I would like to know why this happens and what has to be done to make irrep treat all k-points. Thanks in advance, Kateryna Foyevtsova -- ??.?. ?? ?? http://mail.yandex.ru/nospam
[Wien] Undefined references when compiling WIEN2k_08.1 with mkl 10
Check the MKL manual to find that you have to use different options in version 10 compared to version 9 Ciao Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Oleg Rubel [rubel at Physik.Uni-Marburg.de] Gesendet: Mittwoch, 20. Februar 2008 16:23 An: A Mailing list WIEN2k Betreff: [Wien] Undefined references when compiling WIEN2k_08.1 with mkl 10 Dear Wien2k Users, I have a problem with compilation of the WIEN2k_08.1 (Release 14/12/2007) using ifort 10 and mkl 10. The interesting point is that the problems occurs only with mkl 10, using the same compiler settings and mkl 9 produces no errors. Here are the details: Current settings: O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML L Linker Flags:$(FOPT) -L/opt/intel/mkl/10/lib/em64t -lpthread -static-libcxa P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl_em64t -lguide -lvml -pthread ERROR MESSAGE: ... ifort -o ./aim moduls.o charge.o gbass.o gener.o aim.o main1.o outin.o radial.o reduc.o rsur.o rotat.o rotate.o rotato.o rotdef1.o sternb.o sum.o vnorm.o ylm.o dtylm.o sumd.o grhosphe.o dradial.o gen_change.o rotat_back.o rotate_back.o gen_brav.o interst.o sphere.o init.o onestep.o rsurf.o gauleg.o critic.o surf.o integrho.o follow.o interp.o cputim.o jacobi.o ludcmp.o spline.o doit.o dtdtylm.o sumdd.o hrhosphe.o matprod.o readcs.o dipole.o rho.o cossin.o intlib.o davint.o d1mach.o sortag.o follown.o SplineFit.o CheckCSpline.o -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -L/opt/intel/mkl/10/lib/em64t -lpthread -static-libcxa -lmkl_lapack -lmkl_em64t -lguide -lvml -pthread /opt/intel/mkl/10/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_serv_load_fun' /opt/intel/mkl/10/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_serv_load_dll' make[1]: *** [aim] Error 1 make[1]: Leaving directory `/home/rubel/WIEN2k_v08/SRC_aim' ... I am thankful for any ideas in advance. Oleg Rubel === Faculty of Physics Philipps University Marburg Renthof 5, 35032 Marburg, Germany E-mail: Oleg.Rubel at physik.uni-marburg.de Homepage: http://www.staff.uni-marburg.de/~rubel/ ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] why some k-points are not treated by irrep?
I expect that you have a non-symmorphic spacegroup (this is one where in addition to rotations you also have some combinations with translations as symmetry operations. In this case the extra symmetry at the BZ boundary cannot be handled by the present irrep. katrusiat schrieb: Dear All, When I execute 'irrep' program and after that calculate band-structure along certain directions in k-space with 'spaghetti', 'spaghetti' ignores k-points along some directions in k-space giving a massage that 'this or that point not treated with irrep'. I would like to know why this happens and what has to be done to make irrep treat all k-points. Thanks in advance, Kateryna Foyevtsova --??.?. ?? ?? http://mail.yandex.ru/nospam ___Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://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.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Undefined references when compiling WIEN2k_08.1 with mkl 10 / Error is gone
Dear Lyudmila, Dear Florent, Dear Gerhard, thank you very much for the suggestions. The options suggested by Lyudmila 'R_LIBS: -Bstatic -lmkl_lapack -lmkl_em64t -lguide -Bdynamic -lpthread' eliminated the error message. Thank you all for the help. Best regards, Oleg === Faculty of Physics Philipps University Marburg Renthof 5, 35032 Marburg, Germany E-mail: Oleg.Rubel at physik.uni-marburg.de Homepage: http://www.staff.uni-marburg.de/~rubel/ On Thu, 21 Feb 2008, Lyudmila Dobysheva wrote: Wednesday 20 February 2008 19:23 Oleg Rubel R R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl_em64t -lguide -lvml -pthread /opt/intel/mkl/10/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_serv_load_fun' Try R_LIBS: -Bstatic -lmkl_lapack -lmkl_em64t -lguide -Bdynamic -lpthread Please write if it helps Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.fti.udmurtia.su, lyu at otf.pti.udm.ru http://fti.udm.ru/ltt/personals/dobysh.htm -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
