<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 -- 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>.