[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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