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 ********************************************************
