<div dir="ltr">Dear Shumin,<div><br></div><div>You would need to post your full input file for anyone to be able to help, please.</div><div><br></div><div>Best regards,<br>Conrad</div><div><div><br>On Sunday, March 13, 2016 at 12:31:10 PM UTC, smzh...@imr.ac.cn wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Hi developers and users </div><div>                        what is wrong?</div><div>                        how to deal with my problem?</div><div>                       can you help me?</div><div>                       Thankyou!</div><div>                              <wbr>                       shumin   </div><div><br></div><div><br></div><div> *****************************<wbr>********************<br> *** ERROR in mathlib (MODULE invert_matrix_d) ***<br> *****************************<wbr>********************</div><div> *** Bad condition number R_COND = 3.357E-17 (smaller than the machine ***<br> *** working precision)                    <wbr>                            ***</div><div> *** Program stopped at line number 593 of MODULE invert_matrix_d ***</div><div> ===== Routine Calling Stack ===== </div><div>           11 ddapc_eval_AmI<br>           10 cp_ddapc_create<br>            9 cp_ddapc_init<br>            8 qs_env_update_s_mstruct<br>            7 qs_energies_init_hamiltonians<br>            6 qs_energies_scf<br>            5 qs_forces<br>            6 qs_energies_scf<br>            5 qs_forces<br>            4 cp_eval_at<br>            3 geoopt_bfgs<br>            2 cp_cell_opt<br>            1 CP2K<br> CP2K| Abnormal program termination, stopped by process number 2<br>            4 cp_eval_at<br>            3 geoopt_bfgs<br>            2 cp_cell_opt<br>            1 CP2K<br> CP2K| Abnormal program termination, stopped by process number 5</div></div></blockquote></div></div></div>