<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Alex,<div class=""><br class=""></div><div class=""><div class="">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.</div><div class=""><br class=""></div><div class="">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.</div></div><div class=""><br class=""></div><div class="">Best regards,</div><div class="">Minoru<br class=""><div class="">
<meta charset="UTF-8" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">--------------------------------------------------------------------------------------------------------<br class="">Minoru Otani, Ph.D., Professor<br class="">Center for Computational Sciences and Faculty of Pure and Applied Sciences, <br class="">University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan<br class="">TEL: +81-29-853-4273<br class="">FAX: +81-29-853-6406<br class=""><a href="mailto:otani@ccs.tsukuba.ac.jp" class="">E-mail: otani@ccs.tsukuba.ac.jp</a></div><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Web: <a href="https://www2.ccs.tsukuba.ac.jp/public/otani/" class="">https://www2.ccs.tsukuba.ac.jp/public/otani/</a><br class="">--------------------------------------------------------------------------------------------------------<br class=""><br class=""></div></div></div></div></div></div></div></div></div></div></div></div>
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<div><br class=""><blockquote type="cite" class=""><div class="">On May 18, 2022, at 11:08, Aleksandra Oranskaia <<a href="mailto:aleksandra.oranskaia@kaust.edu.sa" class="">aleksandra.oranskaia@kaust.edu.sa</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">Dear users and developers of QE,</div><div class=""><br class=""></div><div class="">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. <br class=""></div><div class="">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.</div><div class=""><br class=""></div><div class="">I will very much appreciate any advice.</div><div class="">Thank you!<br class=""></div><div class="">-- <br class=""><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr" class=""><div class="">Best wishes,</div><div class="">Alex (<span style="border-collapse:separate;line-height:normal;text-align:-webkit-auto;text-indent:0px;border-spacing:0px" class=""><span style="text-align:-webkit-auto" class="">she/her/hers),</span></span></div><div class="">phd candidate in chemical sciences<br class="">'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)<br class=""><a href="https://cpms.kaust.edu.sa/" target="_blank" class="">https://cpms.kaust.edu.sa/</a></div></div></div></div></div>
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