Hello, if I did not introduce any bug, it should add (20+20+1)x(2x2x2)=328 points, they should trace 8 paths in the BZ each one shifted by one of the q-point w.r.t the requested one. But the way the EXX code work is a bit complicated, and I cannot exclude with 100% confidence that there is no bug.
hth -- Lorenzo Paulatto - Paris On Jan 26 2022, at 6:17 pm, Aleksandra Oranskaia <[email protected]> wrote: > Can please somebody explain how "additional k points" work? For example, for > 2 2 2 in nqx, 6 6 6 in dft and additional points in crystal_b: > 3 > 0.0 0.0 0.0 20 > 0.5 0.0 0.0 20 > 0.5 0.5 0.5 1 > How many points will be calculated and how? > > I would highly appreciate any comments/explanations. > > Thank you! > --- > Best wishes, > Alex (she/her/hers), > phd candidate in chemical sciences > 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) > https://cpms.kaust.edu.sa/ > > > > > > > > > > > This message and its contents, including attachments are intended solely for > the original recipient. If you are not the intended recipient or have > received this message in error, please notify me immediately and delete this > message from your computer system. Any unauthorized use or distribution is > prohibited. Please consider the environment before printing this > email._______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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