[QE-users] new qe superfeatures

[Aleksandra Oranskaia]

I have a feeling that there is something wrong in exx bands procedure:

- PP/examples/exx_scf_bands_example/reference contains output made with
qe-6.6 (even in qe-7.0 release); however, public release of 6.6 does not
have this functionality with additional k points for exx bands
- 1st step scf of this example done with 6.7 or 6.8 differs from the
reference: info on k-points in the beginning of the output is displayed
correctly (and I got why later on 507-578 k-points are plotted), but later
on something goes wrong - this is the last point in output (must be k=0.0
0.0 0.0!)
          k =-0.3000 0.7000 0.5000 (   346 PWs)   bands (ev):
    -0.9483   1.3600   5.3099   6.4907  11.0460  11.1308  13.3137  16.0597
     occupation numbers
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     highest occupied, lowest unoccupied level (ev):     6.2872    9.1448
!    total energy              =     -16.27044038 Ry
     estimated scf accuracy    <          1.8E-12 Ry
     convergence has been achieved in   1 iterations

Please, run this example with publicly available qe version and confirm
that your output matches the reference.

-- 
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/

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