Bad condition number R_COND = 3.357E-17

[smzhe... at imr.ac.cn]

>
> Dear sergey,
>>>
>>           You are so nice! Thankyou! 
          I need to print the electron density. Do you have any advises to 
deal with my issue?
          best wishes
          shumin. 


在 2016年3月14日星期一 UTC+8下午7:40:11，Sergey Chulkov写道：
>
> 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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