[QE-users] Bands with ESM (Otani Minoru)

[Aleksandra Oranskaia]

Dear Minoru,

Thank you again for the response!

I tried increasing the ecutwfc (with ecutrho accordingly) though I had been
using safe 'converged' values, decreasing conv_thr, adding more vacuum,
nothing worked yet.

If you do not mind I will send you the email (from this (very nice!) paper:
https://arxiv.org/pdf/2012.10090.pdf) with the preudopotentials and inputs.
Maybe you would see the source of a trouble.

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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