I'm sorry. I thought that the input files contain an error. <div class="gmail_quote"><div dir="auto" class="gmail_attr">пятница, 25 ноября 2022 г. в 17:06:15 UTC+7, Matthias Krack: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> The atomic coordinates are missing.</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> 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 Radmir Khisamov <<a href data-email-masked rel="nofollow">quantumkhi...@gmail.com</a>> Date: Friday, 25 November 2022 at 10:39 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: Re: [CP2K:18083] <a href="https://groups.google.com/g/cp2k" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ru&q=https://groups.google.com/g/cp2k&source=gmail&ust=1669458860717000&usg=AOvVaw1_mh83wHXrZH1EKj1622yC">https://groups.google.com/g/cp2k</a> </div> Hi <div> I get such errors in various calculations. For example, in calculations with hybrid and with meta-GGA functionals. At the same time optimizations of organic molecules with light elements do not give the error. </div> <div> <div> пятница, 25 ноября 2022 г. в 15:55:37 UTC+7, Matthias Krack: </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> Hi You have to provide a full input, preferentially as simple and small as possible, which gives that error. M. </div> </div> <div> <div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> 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 Radmir Khisamov <<a href data-email-masked rel="nofollow">quantumkhi...@gmail.com</a>> Date: Thursday, 24 November 2022 at 19:14 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:18077] <a href="https://groups.google.com/g/cp2k" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ru&q=https://groups.google.com/g/cp2k&source=gmail&ust=1669458860717000&usg=AOvVaw1_mh83wHXrZH1EKj1622yC"> https://groups.google.com/g/cp2k</a> </div> <div> Hi, everyone! </div> <div> I am begginer at cp2k calculations. I am trying to optimize the geometries of coordination compounds with Cu, Cl, P, N, S and H atoms. During optimization, after the first SCF cycle, I get the CPASSERT error at build_overlap_matrix_low routine. Can anyone suggest what I'm doing wrong? </div> <div> </div> <div> Input file part: </div> <div> </div> <div> &FORCE_EVAL METHOD QS &DFT CHARGE 0 MULTIPLICITY 1 &QS METHOD GPW ! default EPS_DEFAULT 1.0E-12 &END QS &MGRID NGRIDS 4 CUTOFF 600 REL_CUTOFF 80 &END MGRID &SCF SCF_GUESS RESTART EPS_SCF 1.0E-06 MAX_SCF 300 &OT MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END &OUTER_SCF EPS_SCF 1.0E-7 MAX_SCF 10 &END &PRINT &RESTART ON &END RESTART &END SCF &XC &XC_FUNCTIONAL &MGGA_XC_B97M_V T &END &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE NON_LOCAL &NON_LOCAL TYPE RVV10 KERNEL_FILE_NAME rVV10_kernel_table.dat &END NON_LOCAL &END VDW_POTENTIAL &END XC &END DFT &SUBSYS </div> <div> </div> <div> Error: </div> ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ qs_overlap.F:415 * ******************************************************************************* ===== Routine Calling Stack ===== 8 build_overlap_matrix_low 7 build_core_hamiltonian_matrix_forces 6 qs_forces 5 cp_eval_at 4 cp_opt_gopt_step 3 geoopt_lbfgs 2 cp_geo_opt 1 CP2K </div> </div> <div> <div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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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>. </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/7308da48-b332-44a4-a412-0ce80da89d24n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ru&q=https://groups.google.com/d/msgid/cp2k/7308da48-b332-44a4-a412-0ce80da89d24n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1669458860717000&usg=AOvVaw3iU-RNuITXK2hT90XM5M-u"> https://groups.google.com/d/msgid/cp2k/7308da48-b332-44a4-a412-0ce80da89d24n%40googlegroups.com</a>. </div> </div> </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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