[QE-developers] 7.3.1 bug for band calculation

张海兵 21737074 at zju.edu.cn
Tue Dec 23 03:36:41 CET 2025


Hi developer of QE: 

when I calculate the band structure of SiC , its cell parameters are shown in the left of Figure 1, the k-path for band calculation is shown in the right of the figure 1. the setting of k-path with crystal_b was shown in the left of figure 2, according to our setting ,the fragment of k-path in kb should terminate at kb/2, in the unit of 2pi/a, kb/2=1.1546811, instead of 2.3093622. that's may be a bug.
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