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 -------------------------------------------------------------------------------------------------------- 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: ot...@ccs.tsukuba.ac.jp Web: https://www2.ccs.tsukuba.ac.jp/public/otani/ -------------------------------------------------------------------------------------------------------- > On May 18, 2022, at 11:08, Aleksandra Oranskaia > <aleksandra.oransk...@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) > https://cpms.kaust.edu.sa/ <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._______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
