[Wien] ERROR in comprel: cannot find com.rel
Andrea Salguero
ls538 at cornell.edu
Wed Dec 8 21:25:54 CET 2010
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
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