[QE-users] Bands with ESM

[Otani Minoru]

Dear Alex,

The ESM boundary conditions are one of the boundary conditions of the Poisson equation. There are no difference between the conventional slab calculation with PBC and the ESM calculation except for the position of the slab. Thus the “esm_bc” keyword has nothing to do with NSCF. You may get the band structure as long as your parameters and positions of atoms are good. Please check the position of atoms in the input files in ESM_example directory. And please check if you can get the band structure without ESM using the same parameters.

By the way, there is a possibility that I unintentionally put some bugs in the code. Please give me the input file if you still have a problem after you check the above points.

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 18, 2022, at 11:08, Aleksandra Oranskaia <aleksandra.oranskaia at kaust.edu.sa> wrote:
> 
> 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)
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