[Wien] band structure: spaghetti error

[Peter Blaha]

You need to run lapw1 up and dn, before you can calculate the qtls with lapw2.

yxl at email.jlu.edu.cn schrieb:
> Dear users,
>     I want to calculate bandstructure with band character plotting with Version2007 wien2k, my steps are:
>   x lapw1 -band -c -p -up
>   x lapw2 -band -qtl -c -p -up
>  vi case.insp
>  x spaghetti -p -up
> the following error appears:
>   number of k-points read in case.vector=          53
>          ERROR reading QTLs:
>   band:         345  k-point:          54
>   execution continued ....
> SPAGH END
> 0.441u 0.287s 0:00.73 98.6%	0+0k 0+0io 0pf+0w
> 
> I also got the band structure, but without band character.
> I checked there are no old .irrep files.
> I wonder why.
> Any suggestions will be appreciated.
>                                                                                       yours sincerely,
>                                                                                               hongxia
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                                       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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