I will probably use CPMD or Quantum Espresso for the task. Thanks Mr. Belleflamme & Prof. Hutter Regards, Nimish <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, February 5, 2021 at 2:55:16 AM UTC+5:30 jgh wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi the property calculations from Sirius within CP2K are very limited. Currently only energy, forces, and stress tensor work. All other properties cannot be calculated (meaning not implemented). regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "Nimish Dwarakanath" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Date: 02/04/2021 06:48PM Subject: [CP2K:14694] Electron density from plane wave DFT (SIRIUS) Hi, I want to obtain the electron density in the Gaussian cube format of a pure Plane Wave DFT calculation using the 'SIRIUS' library within CP2K-7.1. I have modified an example from the CP2K website (<a href="https://www.cp2k.org/howto:running_qe_computation" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/howto:running_qe_computation&source=gmail&ust=1612603637658000&usg=AFQjCNHslm7rdZDlLN8XkD-uL1qAqBczug">https://www.cp2k.org/howto:running_qe_computation</a>) by including the section controlling the printing of electron density cube file. The calculation terminates normally but does not produce any Gaussian cube file. I have attached the input script (Si7Ge_cube_input.txt) that I used and the outputs from the CP2K program (Si7Ge_cube_output.txt & sirius_output.txt) with this email. Any input that helps me resolve the issue will be much appreciated. Regards, Nimish Dwarkanath, Ph.D. student, JNCASR, Bengaluru (INDIA) -- 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 data-email-masked rel="nofollow">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/fbbb8a92-b11f-4c02-9207-038b472007efn%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/fbbb8a92-b11f-4c02-9207-038b472007efn%2540googlegroups.com&source=gmail&ust=1612603637659000&usg=AFQjCNGSNJAqI28XutrXDa8AkU799pYE1g">https://groups.google.com/d/msgid/cp2k/fbbb8a92-b11f-4c02-9207-038b472007efn%40googlegroups.com</a>. [attachment "sirius_output.txt" removed by Jürg Hutter/at/UZH] [attachment "Si7Ge_cube_input.txt" removed by Jürg Hutter/at/UZH] [attachment "Si7Ge_cube_output.txt" removed by Jürg Hutter/at/UZH] </blockquote></div>