[Wien] ERROR in comprel: cannot find com.rel

[Peter Blaha]

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
> ********************************************************
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-- 
-----------------------------------------
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
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