<div dir="ltr">Hi Jan-Niclas, thanks for your interest in GW in cp2k. The input as shown in the tutorial is only working properly for truly 3d systems without vacuum. For 1d periodic systems, I recommend to do finite-size calculations with finite strips of your polymer, see e.g. https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b02740. In Fig. 3 (c) you see, that the gap is converged already for ~ 5 nm length, which is in your case roughly 80 atoms which should be doable on ~ 10 nodes. If you really want to do the periodic calculation, I rather would recommend to use BerkeleyGW, VASP or Jambo (but avoid plasmon-pole models!). I hope that helps. If you have further questions, you are welcome to write. Cheers, Jan ------------------------------<div class="F0XO1GC-Db-b">-------------------------------- Jan Wilhelm, E-mail: wilhelmjan (AT) web.de</div> Am Mittwoch, 9. Mai 2018 14:48:57 UTC+2 schrieb Jan-Niclas Luy:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hello, doing a GW calculation I encounter the error "Self-consistent quasi-particle solution not found" The innitial SCF calculation takes very long to converge (more than 300 cycles). I don't know if this is part of the problem or if it is memory related. The system I am trying to calculate is a 1D polymer using an input similar to the example <a href="https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:gw#periodic_gw_calculations" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2017_uzh_cp2k-tutorial%3Agw%23periodic_gw_calculations\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEAdoX7vVkMNJKXuBOt2ihSZumNVw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2017_uzh_cp2k-tutorial%3Agw%23periodic_gw_calculations\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEAdoX7vVkMNJKXuBOt2ihSZumNVw';return true;">https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:gw#periodic_gw_calculations</a> I am attaching the in- and out-files. With hope that a more experienced person can point me in the right direction. Jan-Niclas Luy </div></blockquote></div>