[QE-users] Bands with ESM

[Aleksandra Oranskaia]

Dear users and developers of QE,

Is it technically possible to calculate NSCF (calculation = 'bands') for
the case with esm_bc = 'bc1'? I am getting "Error in routine c_bands (1):
too many bands are not converged" at the very 1st k-point.
The goal is to plot band structure for the cases with 'bc2' and 'bc3' (for
'bc1' one can easily plot bands with saw-tooth method), but I am not sure
this is possible.

I will very much appreciate any advice.
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/

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