Dear Prof. Hutter, Thanks very much! Now I manage to convert pseudopotentials! Very best wishes, Yike HUANG <div class="gmail_quote"><div dir="auto" class="gmail_attr">在2024年10月22日星期二 UTC+8 15:46:36<Jürg Hutter> 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 have to specify ELEMENT C ELECTRON_CONFIGURATION CORE 2s2 2p2 CORE [He] regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Yike Huang <<a href data-email-masked rel="nofollow">ykhua...@gmail.com</a>> Sent: Tuesday, October 22, 2024 6:11 AM To: cp2k Subject: [CP2K:20796] Converting GTH pseudopotentials with NLCC to UPF format Hi, CP2K users and developers, I want to convert some pseudopotentials with NLCC (nonlinear core correction) to UPF format with ATOM module, but I find CP2K exits with errors like "l value too high". Is there any parameter that I gave wrong value? &GLOBAL PROGRAM_NAME ATOM &END GLOBAL &ATOM ELEMENT C ELECTRON_CONFIGURATION [He] 2s2 2p2 CORE [He] &METHOD METHOD_TYPE KOHN-SHAM RELATIVISTIC DKH(3) &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END METHOD &PP_BASIS BASIS_TYPE GEOMETRICAL_GTO &END PP_BASIS &POTENTIAL PSEUDO_TYPE GTH &GTH_POTENTIAL 2 2 0 0 0.32387795219724 2 -8.73819331462556 1.36795900163569 NLCC 1 0.34810477564070 1 5.99009979578183 1 0.30104244546747 1 9.77172008414211 &END &END POTENTIAL &PRINT &ANALYZE_BASIS OVERLAP_CONDITION_NUMBER T COMPLETENESS T &END ANALYZE_BASIS &UPF_FILE FILENAME C_GTH_NLCC.UPF &END &END &END ATOM Very best wishes, Yike HUANG -- 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><mailto:<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/30d1b275-2052-4f12-982b-6fb2b6cd9646n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/30d1b275-2052-4f12-982b-6fb2b6cd9646n%2540googlegroups.com&source=gmail&ust=1729672440505000&usg=AOvVaw3vTkoTAofb4RX93YNx2jEN">https://groups.google.com/d/msgid/cp2k/30d1b275-2052-4f12-982b-6fb2b6cd9646n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/30d1b275-2052-4f12-982b-6fb2b6cd9646n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/30d1b275-2052-4f12-982b-6fb2b6cd9646n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1729672440505000&usg=AOvVaw2NUUuSLHPo7tuGAF1ScTcy">https://groups.google.com/d/msgid/cp2k/30d1b275-2052-4f12-982b-6fb2b6cd9646n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. </blockquote></div> -- 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="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/aeb6f9f3-71fb-4736-a808-9135b989e92fn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/aeb6f9f3-71fb-4736-a808-9135b989e92fn%40googlegroups.com</a>.