Dear Prof. Hutter,<div> </div><div>Thanks for your kindly reply!</div><div> </div><div>Very best wishes,</div><div>Yike </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2025年4月7日星期一 UTC+8 15:37:50<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 this option (converting PP with SOC to UPF format) is not implemented in CP2K. 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: Monday, April 7, 2025 5:12 AM To: cp2k Subject: [CP2K:21330] Converting SOC pseudopotential from GTH to UPF format Dear CP2K developers and users, I find there are pseudopotentials with SOC information in file GTH_SOC_POTENTIALS. However, when I try to convert it to UPF format so as to use it in Quantum ESPRESSO run, my CP2K run fails with following error message: At line 2686 of file /root/soft/cp2k/src/atom_types.F Fortran runtime error: Bad integer for item 1 in list input Error termination. Backtrace: #0 0x7f6764537960 in ??? #1 0x7f67645384d9 in ??? #2 0x7f676453910f in ??? #3 0x7f67647825eb in ??? #4 0x7f67647855aa in ??? #5 0x7f67647862aa in ??? #6 0x55edaf6fdff8 in read_gth_potential at /root/soft/cp2k/src/atom_types.F:2686 #7 0x55edaf70008a in __atom_types_MOD_init_atom_potential at /root/soft/cp2k/src/atom_types.F:2440 #8 0x55edaf6b1ea8 in __atom_energy_MOD_atom_energy_opt at /root/soft/cp2k/src/atom_energy.F:150 #9 0x55edaeacbece in __atom_MOD_atom_code at /root/soft/cp2k/src/atom.F:71 #10 0x55edae1baf54 in cp2k_run at /root/soft/cp2k/src/start/cp2k_runs.F:271 #11 0x55edae1bebf2 in __cp2k_runs_MOD_run_input at /root/soft/cp2k/src/start/cp2k_runs.F:968 #12 0x55edae1b07f1 in cp2k at /root/soft/cp2k/src/start/cp2k.F:379 #13 0x55edae15149e in main at /root/soft/cp2k/src/start/cp2k.F:44 My input script is very simple, so I directly paste it below: &GLOBAL PROGRAM_NAME ATOM &END GLOBAL &ATOM ELEMENT Ce ELECTRON_CONFIGURATION CORE 5s2 5p6 4f1 5d1 6s2 CORE [Kr] 4d10 &METHOD METHOD_TYPE KOHN-SHAM &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 4 6 1 1 0.52480035 2 18.46313266 -0.35928475 4 SOC 0.52899318 2 -0.46945550 1.68519941 -2.17558308 0.47758674 3 -0.85915259 1.49893178 0.00000000 -1.77356000 0.00000000 0.00000000 0.53180154 -0.20234053 -0.09655667 0.07866042 0.22849478 -0.16239245 0.65909303 1 0.10742047 0.01651587 0.30186583 1 -17.66735258 0.00785811 &END &END POTENTIAL &PRINT &ANALYZE_BASIS OVERLAP_CONDITION_NUMBER T COMPLETENESS T &END ANALYZE_BASIS &UPF_FILE FILENAME Ce.UPF &END &END &END ATOM Is there any problem with my input? Thanks in advance! Very best wishes, Yike -- 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 visit <a href="https://groups.google.com/d/msgid/cp2k/10f4228b-8b86-46cd-9525-9814235283f0n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/10f4228b-8b86-46cd-9525-9814235283f0n%2540googlegroups.com&source=gmail&ust=1744099396805000&usg=AOvVaw1OVZTe-LYLEJg_JR4xdg2l">https://groups.google.com/d/msgid/cp2k/10f4228b-8b86-46cd-9525-9814235283f0n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/10f4228b-8b86-46cd-9525-9814235283f0n%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/10f4228b-8b86-46cd-9525-9814235283f0n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1744099396805000&usg=AOvVaw31o2f3K9F243cb8Zr62kRn">https://groups.google.com/d/msgid/cp2k/10f4228b-8b86-46cd-9525-9814235283f0n%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 visit <a href="https://groups.google.com/d/msgid/cp2k/4f7aebfd-773a-41c8-a87f-565d50845778n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/4f7aebfd-773a-41c8-a87f-565d50845778n%40googlegroups.com</a>.