Hi<div>What system or calculation is suitable for using molopt basis ？ </div><div>I am a noviciate</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2019年4月4日星期四 UTC+8 下午9:41:43<jgh> 写道： </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi you cannot use the molopt basis for the all-electron calculation. At least there you need an appropriate basis. regards Juerg -------------------------------------------------------------- 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: <a href data-email-masked rel="nofollow">bog...@o2online.de</a> Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Date: 04/04/2019 03:37PM Subject: [CP2K:11536] Pseudopotetial optimization using the basis functions from BASIS_MOLOPT Hello, I tried for the test purpose to optimize pseudopotential of carbon for PBE using the basis set from the file BASIS_MOLOPT. And at the start of the POWELL procedure I got completely wrong atomic energies. Could You please help me, to find the error in my input? Many thanks in advance Bogdan Yavorskyy. -- 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 post to this group, send email to <a href data-email-masked rel="nofollow">c...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/group/cp2k&source=gmail&ust=1606742712278000&usg=AFQjCNF9EF84mnxFYz5F9ksJRGIVHF0qKA">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/optout&source=gmail&ust=1606742712278000&usg=AFQjCNHa8vpRC7F0B-v2n05KxeMgcoxoDg">https://groups.google.com/d/optout</a>. [attachment "C-PBE_MOLOPT-q4.inp" removed by Jürg Hutter/at/UZH] [attachment "C-PBE_MOLOPT-q4.out" removed by Jürg Hutter/at/UZH] </blockquote></div>