[QE-users] phonon bands shift

[Aleksandra Oranskaia]

Dear Nicola,

Thank you for your reply!

I used your email to show more examples (I see this feature in a few high
symmetry systems and in one good paper). May I please ask you to have a
look (email topic "phonon")? I would hugely appreciate your help.

I was thinking to calculate a set of high-symmetry points in Brillouin zone
using qplot=.True. and than use them for q2r and bands, but the problem is
that it (probably) cannot be done as a uniform grid is needed for q2r. Am I
incorrect?

I tried raising and lowering q-grid, using supercells (e.g. ibrav=8 instead
of ibrav=9), calculating separate q's, switching off the symmetry, etc.
-- 
Best wishes,
Al., 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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