[Wien] x spaghetti

[Peter Blaha]

>  I encountered the following error message during x spaghetti:
> 
> ERROR in comprel: cannot find com.rel
> 
> Before that, the SCF cycles ran fine, and so did x lapw -band.

Probably connected with  "irrep".

a) Easy solution:    rm  *.irrep*

b) Why does it happen ?
   i) You have an irrep file from a previous calculation (eg. you run with
      a certain k-mesh (including irrep, than changed the k-mesh, but 
      did not rerun irrep
   ii) You have a case with non-symmorphic sym.ops. Irrep is not ready for 
       such a case.
   iii) There's a problem in spaghetti. Testing all possible 
       compatibilites (symmetry-connections from a BZ-line to a 
       BZ-endpoint) is not easy, and there might be a bug. 
       If you think this is the reason, I would need struct, vsp, k-mesh
       files for debugging.

                                      P.Blaha
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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.at    WWW: http://info.tuwien.ac.at/theochem/
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