<div dir="ltr">Hi, Thanks for the reply. In this case, I guess CP2k should be able to write a CUBE output file with epsilon(x,y,z) once a external potential is applied, shouldn't it? I can implement an external potential by writing in the input file: &FORCE_EVAL &DFT &EXTERNAL_POTENTIAL FUNCTION (A/B)*X PARAMETERS A B VALUES [eV] 5.0 [angstrom] 1000.0 &END &END &END But to print the dielectric constant epsilon(x,y,z) in CUBE files, I am writing the following commands: &FORCE_EVAL &DFT &PRINT &IMPLICIT_PSOLVER &DIELECTRIC_CUBE &EACH JUST_ENERGY 1 &END EACH FILENAME diel/data_diel &END DIELECTRIC_CUBE &END IMPLICIT_PSOLVER &END &END &END Unfortunately, this second paragraph of commands does not write anything in my working directory. Am I using the wrong commands? Regards, - Fernan On Tuesday, April 18, 2017 at 3:09:50 PM UTC+1, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi I think all the parts needed to do such a calculation are available, but there is no such keyword to let the code do it automatically. 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="G5On_EdBAwAJ" 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="G5On_EdBAwAJ" 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="G5On_EdBAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: Fernan Saiz Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="G5On_EdBAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 04/15/2017 12:06PM Subject: [CP2K:8947] dielectric function calculation Hello all, I would like to ask if CP2k is able to calculate the high-frequency dielectric function epsilon(z) as a function of a given direction z as formulated by Fu. et al. PRB 57, 6967 (1998). As a further reference, the all-electron code CRYSTAL14 has it implemented using a finite field perturbation method. Thanks, - Fernan Saiz, PhD Department of Chemistry Imperial College London -- 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="G5On_EdBAwAJ" 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="G5On_EdBAwAJ" 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>