You have used irrep (either before without so, or in the presnet calculations.
Irrep does not work with spin-orbit. remove file case.irrep and rerun spaghetti. Am 08.12.2010 21:25, schrieb Andrea Salguero: > Dear Wien2k Comunity, > I am trying to calculate band structure of tungsten bcc with so-coupling, > non-spin polarized. > After running successfully the SCF cycle I calculated the bandstructure > without SO-coupling successfully, then I made: > initso_lapw > run_lapw -so -cc 0.0001 > > Then, I followed the steps for calculating the band structure from the w2web > environment, > after making: > x spaghetti -so > > I get the following error: > > Invalid null command. > number of k-points read in case.vector= 104 > ERROR in comprel: cannot find com.rel > 0.0u 0.0s 0:00.01 300.0% 0+0k 0+320io 0pf+0w > > I wonder whether this error has something to do with the compilation options > I used: > > andrea at yellowstar:~/WIEN2k_10$ uname -a > Linux yellowstar 2.6.31-21-generic #59-Ubuntu SMP Wed Mar 24 07:28:27 UTC > 2010 x86_64 GNU/Linux > > compiled with gfortran, > > current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -xHost -O3 -m64 -ip -traceback > current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback > current:LDFLAGS:-L/opt/intel/Compiler/11.1/038/lib/intel64 -lsvml -openmp > -static -lpthread > current:DPARALLEL:'-DParallel' > current:R_LIBS:-L/opt/intel/Compiler/11.0/074/mkl/lib/em64t -lmkl_lapack > -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide > > Any help will be appreciated, > Best Regards, > Andrea > > ******************************************************** > Dr. L. Andrea Salguero > Post-doctoral Researcher > School of Applied and Engineering Physics > Cornell University, Ithaca NY > ******************************************************** > _______________________________________________ > 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 Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------