<div dir="ltr">We are about to start work on the GAPW TDDFT, but exactly when it will be available can't be promised.<div> </div><div>Please also use a very recent build of CP2K if you are using UKS TDDFT as there has been a bug fix for the UKS kernel.</div><div> </div><div>Matt On Tuesday, August 6, 2019 at 9:13:37 AM UTC+1, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi the GAPW option is currently not working with TDDFT. regards Juerg Hutter -------------------------------------------------------------- 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="3BL5MAGrDwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="3BL5MAGrDwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="3BL5MAGrDwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> From: "ALEKOS SEGALINA" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="3BL5MAGrDwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> Date: 08/05/2019 06:20PM Subject: [CP2K:12036] TDDFPT Dear CP2K users, I started using CP2K recently and I am trying to perform TDDFT (apparently only TDA approximation is implemented in CP2K) starting from a UKS calculation. This calculation works well when I consider the Pseudopotentials (GTH) but when I move to all-electron potential I get an error when the TDDFT section is starting. In particular: CPASSERT failed qs_collocate_density.F:1487 Do you know what does it mean? Do you know if the TDDFT calculations with all-electron potentials are implemented in CP2K? Thanks in advance -- 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="3BL5MAGrDwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/c0b44484-4148-46f8-92c1-a5010d90632a%40googlegroups.com" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/c0b44484-4148-46f8-92c1-a5010d90632a%40googlegroups.com';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/c0b44484-4148-46f8-92c1-a5010d90632a%40googlegroups.com';return true;">https://groups.google.com/d/msgid/cp2k/c0b44484-4148-46f8-92c1-a5010d90632a%40googlegroups.com</a>. </blockquote></div></div>