Dear professor Hutter, Thank you for your guidance. <div>I could solve that problem using allocating more memory. But after 16 hours of running time, SCF doesn't converge yet. Do you have any suggestions for EPS_SCF, EPSFIT, and EPS_DEFAULT? I am wondering if you give me some tips to solve this problem.</div><div> Best, Najmeh </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 16, 2022 at 11:13:23 AM UTC+1 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 my guess is that you run out of memory. Try a smaller box that is adjusted to the size of your molecule. Something like 20x50x20 might work (check!). 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 E-mail: <a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a> Universität Zürich Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> From: "Najmeh Zahabi" Sent by: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> Date: 02/15/2022 04:49PM Subject: [CP2K:16598] Re: CP2K vs Gaussian Hi, I already optimized the Ethylene in cp2k and the results are well. But when I do the same for PEDOT as an organic molecule I get "Program received signal SIGBUS: Access to an undefined portion of a memory object." in the error file and "job terminated with error" at the end of my output file. I greatly appreciate it if could tell me what I am doing wrong? My files are attached. Best Najmeh, On Tuesday, February 15, 2022 at 1:31:52 AM UTC+1 <a href data-email-masked rel="nofollow">ma455...@gmail.com</a> wrote: Hi Najmeh, If you want to use all electron basis sets like Gaussian, what you need to change are "BASIS_SET", "POTENTIAL", and "METHOD". BASIS_SET using all electron basis sets, POTENTIAL using "ALL", and METHOD using "GAPW". I think most commonly used all electron basis sets are stored in "EMSL_BASIS_SETS". Of course, you can get other basis sets from "<a href="https://www.basissetexchange.org/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.basissetexchange.org/&source=gmail&ust=1645093768289000&usg=AFQjCNGJUK_SspaeerW82d2ch4r4X6gk2A">https://www.basissetexchange.org/</a>" by choosing the format as CP2K. Some example input files can be found in the cp2k example folder, such as "cp2k/tests/QS/regtest-gapw". Best, Hongyang 在2022年2月10日星期四 UTC+11 20:46:32<<a href data-email-masked rel="nofollow">n.zaha...@gmail.com</a>> 写道： Hi, Thank you for your quick answer. I greatly appreciate it if you tell me what other parameters I should consider in the GAPW method for calculating energy levels. Sincerely, Najmeh On Thursday, February 10, 2022 at 5:35:17 AM UTC+1 <a href data-email-masked rel="nofollow">ma455...@gmail.com</a> wrote: Hi, Using GAPW instead of GPW will allow you to use same all-electron basis sets as Gaussian. Best, Hongyang 在2022年2月10日星期四 UTC+11 03:52:24<<a href data-email-masked rel="nofollow">n.zaha...@gmail.com</a>> 写道： Dear experts, I am performing DFT calculations using the QS method. Also, I did the same using Gaussian, but the results are different. It seems that it is because of the difference in the basis set. How can I remove the plane wave part of the basis set in CP2K? -- 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">cp2k+uns...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/145fb04d-fff4-4f51-a83d-b79344ba4c68n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/145fb04d-fff4-4f51-a83d-b79344ba4c68n%2540googlegroups.com&source=gmail&ust=1645093768289000&usg=AFQjCNEoeEWs0RwTk2VCU8S4-zHeEI0Rag">https://groups.google.com/d/msgid/cp2k/145fb04d-fff4-4f51-a83d-b79344ba4c68n%40googlegroups.com</a>. [attachment "PEDOT-pos.xyz" removed by Jürg Hutter/at/UZH] [attachment "PEDOT.inp" removed by Jürg Hutter/at/UZH] [attachment "err_file" removed by Jürg Hutter/at/UZH] [attachment "PEDOT.out" removed by Jürg Hutter/at/UZH] </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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