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

Hong Jiang jiang at fhi-berlin.mpg.de
Tue Apr 3 14:55:58 CEST 2007


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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