[Wien] Error in spaghetti

Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr
Thu Oct 18 08:16:58 CEST 2007

Dear Nilton,

Is your space group non-symmorphic? If yes, then you cannot use irrep 
program (see $WIENROOT/SRC *irrep*/README for more details).

Best Regards


nilton a écrit :
> Dear Wien2k users and developers,
> I have a little problem with spaghetti when I am trying   to get band 
> structure with irreducible representation. I am running the following 
> sequence:
> lapw1
> lapwso
> irrep [-so]
> spaghetti [-so]
> When I run spaghetti I get the error message:
> nilton at c11:~/lapw/bii3/scf_no_SO/RKm8_cutoff-6/case/bnd/SO/case\>> x 
> spaghetti -so
> FORTRAN STOP ERROR in comprel: cannot find com.rel
> 1.540u 0.430s 0:02.64 74.6%     0+0k 0+0io 215pf+0w
> But if I delete the file case.irrep[so], the spaghetti run very well. It 
> is enough rename the case.irrep[so]. It sounds a bug in spaghetti. I am 
> using wien2k7.2. Could someone please help me?
> Thanks in advance,
> Nilton
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