Hi,<br><br>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. <div>I greatly appreciate it if could tell me what I am doing wrong? My files are attached.<div><br></div><div>Best<br>Najmeh, </div></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, February 15, 2022 at 1:31:52 AM UTC+1 ma455...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Najmeh,<div><br></div><div>If you want to use all electron basis sets like Gaussian, what you need to change are "<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#list_BASIS_SET" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html%23list_BASIS_SET&source=gmail&ust=1645026434577000&usg=AFQjCNEuE8nYmCsuzw2G86VK-1QxyOiUrQ">BASIS_SET</a>", "<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#list_POTENTIAL" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html%23list_POTENTIAL&source=gmail&ust=1645026434577000&usg=AFQjCNElXDwIdSYQuqGVeO3SETmU_9u55g">POTENTIAL</a>", and "<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#list_METHOD" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html%23list_METHOD&source=gmail&ust=1645026434577000&usg=AFQjCNFSXPvAMHbGc0phTlo4bASDp_ZeHg">METHOD</a>". 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=1645026434577000&usg=AFQjCNGtLrtVR0ZBNfan4lrgEIreXc81tQ">https://www.basissetexchange.org/</a>" by choosing the format as CP2K. </div><div><br></div><div>Some example input files can be found in the cp2k example folder, such as "cp2k/tests/QS/regtest-gapw".</div><div><br></div><div>Best,</div><div>Hongyang</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">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：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi,<br>Thank you for your quick answer.<br>I greatly appreciate it if you tell me what other parameters I should consider in the GAPW method for calculating energy levels.<br><br>Sincerely,<br>Najmeh<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, February 10, 2022 at 5:35:17 AM UTC+1 <a rel="nofollow">ma455...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi,<div><br></div><div>Using GAPW instead of GPW will allow you to use same all-electron basis sets as Gaussian.</div><div><br></div><div>Best,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年2月10日星期四 UTC+11 03:52:24<<a rel="nofollow">n.zaha...@gmail.com</a>> 写道：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear experts,<br><br>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?<br></blockquote></div></blockquote></div></blockquote></div></blockquote></div>

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