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

[Aleksandra Oranskaia]

Dear Minoru,

First of all, many thanks for your attention and reply.

Secondly, I was playing around the issue: both NSCF (calculation = 'bands'
or 'nscf') failed at the very 1st k-point ("Error in routine c_bands (1):
too many bands are not converged"). Particularly for my structure
bands/pdos were easily plotted without ESM (I am testing simple MoS2 with
H2O above).

Can I please ask you to try bands and pdos visualization for Any system
under your hand with bc1/bc2/bc3 (e.g. Al(001) from the examples)?

Hope to hear from you,
Al.
-- 
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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