[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 *
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