Bad condition number R_COND = 3.357E-17

[Sergey Chulkov]

Dear Shumin,

by default the electron density is dumped at the print level 'high'. 
However, you can tune this behaviour by specifying the desired print level 
as the parameter of the input section E_DENSITY_CUBE (please refer to the 
reference manual 
<https://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE.html> for 
further details). For example, the following fragment:

&FORCE_EVAL
  ...
  &DFT
    ...
    &PRINT
      &E_DENSITY_CUBE low
      &END
    &END
  &END
&END

tells CP2K to dump the electron density starting from the print level 
'low', namely, at 'low', 'medium', 'high', and 'debug' print levels (but 
not at the level 'silent').

Best wishes,
Sergey

On Tuesday, March 15, 2016 at 12:26:32 AM UTC, smzh... at imr.ac.cn wrote:
>
> 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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