Bad condition number R_COND = 3.357E-17

[Sergey Chulkov]

Dear Shumin,

try to use a lower print level, let's say 'medium' instead of 'high'. As 
you do not use density fitting, this error condition should not affect your 
results.

Best wishes,
Sergey.

On Monday, March 14, 2016 at 10:06:22 AM UTC, smzh... at imr.ac.cn wrote:
>
>
>
> 在 2016年3月13日星期日 UTC+8下午8:31:10，smzh... at imr.ac.cn写道：
>>
>> 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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