[QE-users] Problem with the statement written in the output file of bands.x

Nita Bisht nitabisht890 at gmail.com
Mon Apr 11 08:57:17 CEST 2022


Dear Quantum Espresso  users,
I have done the band structure calculations for Ag2Te material. I have got
the perfect reproducibility for the material, however somehow the DOS is
not in correspondence with the band structure. I feel the fault can be in
the path chosen for the calculations, as there might be some states along a
specific Kpoint in BZ which are missing in my band calculations path. I am
getting one written statment in the bands.x output file as follows:




*xk=(   0.50590,   0.92760,   0.35267  )zone border point and
non-symmorphic group  symmetry decomposition not available*

Is this is a serious warning or statement to taken into consideration ?
I am not able to understand the physical sense of this and how it can
affect the calculations. Any suggestions are welcomed.

*Regards *
*Neeta Bisht *
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220411/1686ee78/attachment.html>


More information about the users mailing list