<div dir="ltr">Hi, so the extraction of band gaps is currently (3.0 or trunk) not possible (with LDA functionals)? Regards, Matthias Am Mittwoch, 20. Januar 2016 10:12:42 UTC schrieb jgh:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi k-point energies (forces, stress not fully tested) should work for GGA functionals using GPW or GAPW. Printing of eigenvalues, band structures, etc is not yet available. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="gwIWSVpzEgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="gwIWSVpzEgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="gwIWSVpzEgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: "Albert de J." Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="gwIWSVpzEgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 01/19/2016 03:40PM Subject: [CP2K:7356] Eigenvalue Kpoint. Dear cp2k users, In a PBE calculation with k-points, is there a way to print the Eigenvalue at each k-point? Last time I tested, a few months ago, with the trunk version of 2.6, I could not print the Pdos or the get the eigenvalues. Is this now possible? Is there a special keyword to do that with k-points? Is it correct to assume that only energy, force and stress is available, in PBE, while using k-points? If not, is there a list of what can be used with k-points? Thank-you for your help, Albert. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="gwIWSVpzEgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="gwIWSVpzEgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. </blockquote></div>