<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=us-ascii"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> Hi<o:p></o:p> <o:p> </o:p> You have to provide a full input, preferentially as simple and small as possible, which gives that error.<o:p></o:p> <o:p> </o:p> M.<o:p></o:p> <o:p> </o:p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Radmir Khisamov <quantumkhisamovradmir@gmail.com> Date: Thursday, 24 November 2022 at 19:14 To: cp2k <cp2k@googlegroups.com> Subject: [CP2K:18077] https://groups.google.com/g/cp2k<o:p></o:p> </div> <div> Hi, everyone!<o:p></o:p> </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?<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> Input file part:<o:p></o:p> </div> <div> <o:p> </o:p> </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<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> Error:<o:p></o:p> </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<o:p></o:p> -- 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/70f8ff6f-f548-414a-944c-8520004126d0n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/70f8ff6f-f548-414a-944c-8520004126d0n%40googlegroups.com</a>.<o:p></o:p> </div> </body> </html> -- 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/ZRAP278MB08276443CAAF53128E807CDBF40E9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB08276443CAAF53128E807CDBF40E9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.