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

[Otani Minoru]

Dear Alex,

I tried to calculate band structure for Al(001) surface calculations included in the ESM_example directory. For Al001_pbc and Al001_bc1, I obtained converged results in both ’scf' and ‘bands’ calculations. However, for Al001_bc3_p002 case, I could obtain a converged result in ’scf’ but could not in ‘bands’ (I got the same message as yours, “too many bands are not converged”).

I can get a converged result after increasing the cutoff energy from 20 to 35 (ecutwfc). (Please look at the following thread:)
http://www.democritos.it/pipermail/pw_forum/2011-September/022050.html <http://www.democritos.it/pipermail/pw_forum/2011-September/022050.html>

I hope this will help your issue.

Best regards,
Minoru

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Minoru Otani, Ph.D., Professor
Center for Computational Sciences and Faculty of Pure and Applied Sciences, 
University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan
TEL: +81-29-853-4273
FAX: +81-29-853-6406
E-mail: otani at ccs.tsukuba.ac.jp
Web: https://www2.ccs.tsukuba.ac.jp/public/otani/
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> On May 19, 2022, at 11:17, Aleksandra Oranskaia <aleksandra.oranskaia at kaust.edu.sa> wrote:
> 
> 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/ <https://cpms.kaust.edu.sa/>
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