<div>Hi all,</div><div><br></div><div>I have a problem when trying to run cell_opt for molecular crystal using SCAN+rVV10 (cp2k-8.2). The whole input is attached. The error says:</div><div>*******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ CPASSERT failed *<br> * | *<br> * O/| *<br> * /| | *<br> * / \ qs_dispersion_nonloc.F:1437 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack ===== <br><br> 14 vdW_energy<br> 13 calculate_dispersion_nonloc<br> 12 qs_vxc_create<br> 11 qs_ks_build_kohn_sham_matrix<br> 10 rebuild_ks_matrix<br> 9 qs_ks_update_qs_env<br> 8 scf_env_do_scf_inner_loop<br> 7 scf_env_do_scf<br> 6 qs_energies<br> 5 qs_forces<br> 4 cp_eval_at<br> 3 geoopt_bfgs<br> 2 cp_cell_opt<br> 1 CP2K<br></div><div><br></div><div>The
same input works for other molecular crystals, so maybe the problem is
due to the cell and atomic coordinates. But I have no idea how to fix
the problem.Any help is appreciated!</div><div><br></div><div>Thanks,</div><div><br></div><div>Huy</div><div><br></div><div>-----------------------</div><div>&FORCE_EVAL<br> METHOD Quickstep<br> STRESS_TENSOR ANALYTICAL<br> &DFT<br> BASIS_SET_FILE_NAME EMSL_BASIS_SETS<br> POTENTIAL_FILE_NAME GTH_POTENTIALS<br> &MGRID<br> CUTOFF 1200<br> NGRIDS 5<br> REL_CUTOFF 100<br> &END MGRID<br> &QS<br> METHOD GPW<br> EPS_DEFAULT 1.0E-10 <br> EPS_PGF_ORB 1.0E-16<br> &END QS<br><br> &SCF<br><br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-7<br> MAX_SCF 500<br><br> &MIXING<br> METHOD DIRECT_P_MIXING<br> ALPHA 0.1<br> BETA 1.5<br> NBROYDEN 8<br> &END <br><br> &END SCF<br><br><br> &XC<br> &XC_FUNCTIONAL<br> &LIBXC<br> FUNCTIONAL MGGA_X_SCAN<br> &END LIBXC<br> &LIBXC<br> FUNCTIONAL MGGA_C_SCAN<br> &END LIBXC<br> &END XC_FUNCTIONAL<br><br> &vdW_POTENTIAL<br> DISPERSION_FUNCTIONAL NON_LOCAL<br> &NON_LOCAL<br> TYPE RVV10<br> PARAMETERS 15.7 0.0093<br> KERNEL_FILE_NAME rVV10_kernel_table.dat<br> CUTOFF 600<br> &END NON_LOCAL<br> &END vdW_POTENTIAL<br><br> &XC_GRID<br> XC_DERIV NN50_SMOOTH<br> &END XC_GRID<br> &END XC<br><br> &END DFT<br><br> &SUBSYS<br> &CELL <br> ABC 18.063515090 18.063515090 18.063515090<br> ALPHA_BETA_GAMMA 109.471220634 109.471220634 109.471220634<br> &END CELL<br><br> &TOPOLOGY<br> COORD_FILE_FORMAT xyz<br> COORD_FILE_NAME file.xyz<br> &CENTER_COORDINATES T<br> &END<br> &END<br><br> &KIND C<br> BASIS_SET Ahlrichs-def2-TZVP<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br><br> &KIND H <br> BASIS_SET Ahlrichs-def2-TZVP<br> POTENTIAL GTH-PBE-q1<br> &END KIND<br><br> &KIND O<br> BASIS_SET Ahlrichs-def2-TZVP<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br><br> &KIND N<br> BASIS_SET Ahlrichs-def2-TZVP<br> POTENTIAL GTH-PBE-q5<br> &END KIND<br><br> &END SUBSYS<br><br> &PRINT<br> &FORCES ON<br> &END FORCES<br> &END PRINT<br><br>&END FORCE_EVAL<br><br>&GLOBAL<br> PROJECT scan_rVV10<br> RUN_TYPE CELL_OPT<br> PRINT_LEVEL MEDIUM<br>&END GLOBAL<br><br>&MOTION<br>&END MOTION<br></div><div><br></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
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>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f1062dae-aebf-4489-ab9e-aa068f58f292n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/f1062dae-aebf-4489-ab9e-aa068f58f292n%40googlegroups.com</a>.<br />