Bad condition number R_COND = 3.357E-17

[Conrad]

Dear Shumin,

You would need to post your full input file for anyone to be able to help, 
please.

Best regards,
Conrad

On Sunday, March 13, 2016 at 12:31:10 PM UTC, smzh... at imr.ac.cn wrote:
>
> 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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