[Wien] problem with using XCrySDen generated klist_band for band structure calculations

[Peter Blaha]

Seems you ran irrep before using a different (smaller) k-mesh.

Either run irrep again, or remove all files case.irrep*

Hong Jiang schrieb:
> Dear WIEN2K users,
> I am trying to plot the band structure of the hexagonal Boron Nitride 
> (h-BN) using the *.klist_band file  generated by XCrysDen.
> The k-points path I have chosen in XCrysDen is
>    K - Gamma - M - K - H - A - L - H
> and the total number of k-points is 101.
> But it turned out that all all k-points after 54 (inclusive) are not 
> included in the final band structure calculations with the error messages
> from the output of  "*x spaghetti "
> 
> *number of k-points read in case.vector= 101
> 
> k-point nr           54  not treated with irrep
> k-point nr           55  not treated with irrep
> k-point nr           56  not treated with irrep
> k-point nr           57  not treated with irrep
> k-point nr           58  not treated with irrep
> k-point nr           59  not treated with irrep
> k-point nr           60  not treated with irrep
> 
> ...
> k-point nr          100  not treated with irrep
> k-point nr          101  not treated with irrep
> here          53 C3v
> SPAGH END
> 
> 
> 
> Could anyone tell me what is going wrong?  Thank you very much in advance!
> 
> Best regards,
>   Hong
> 
> 
> 
> 
> 
> 
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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: 
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