Bad condition number R_COND = 3.357E-17

smzhe... at imr.ac.cn smzhe... at imr.ac.cn
Sun Mar 13 12:31:10 UTC 2016


Hi developers and users 
                        what is wrong?
                        how to deal with my problem?
                       can you help me?
                       Thankyou!
                                                     shumin   


 *************************************************
 *** ERROR in mathlib (MODULE invert_matrix_d) ***
 *************************************************
 *** Bad condition number R_COND = 3.357E-17 (smaller than the machine ***
 *** working precision)                                                ***
 *** Program stopped at line number 593 of MODULE invert_matrix_d ***
 ===== Routine Calling Stack ===== 
           11 ddapc_eval_AmI
           10 cp_ddapc_create
            9 cp_ddapc_init
            8 qs_env_update_s_mstruct
            7 qs_energies_init_hamiltonians
            6 qs_energies_scf
            5 qs_forces
            6 qs_energies_scf
            5 qs_forces
            4 cp_eval_at
            3 geoopt_bfgs
            2 cp_cell_opt
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 2
            4 cp_eval_at
            3 geoopt_bfgs
            2 cp_cell_opt
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 5
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