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/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.
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