SCF does not converge in calculation of defects in bulk silicon

[Tianshu Jiang in Beijing]

Thanks for your reminder, I will have a try!

在 2018年5月29日星期二 UTC+8下午4:19:35，Matt W写道：
>
> You will also have to increase the size of the system (or use k-points). 
> The basis set is also not good enough for production runs (maybe try the 
> molopt basis sets).
>
> Matt
>
> On Tuesday, May 29, 2018 at 7:59:42 AM UTC+1, Tianshu Jiang in Beijing 
> wrote:
>>
>> The problem has been solved by increase the threshold value in SCF 
>> progress.
>>
>>
>> 在 2018年5月28日星期一 UTC+8上午11:05:00，Tianshu Jiang in Beijing写道：
>>>
>>> Hello everyone,
>>> I did an exercise followed the tutorial in defects in Si 
>>> <https://www.cp2k.org/exercises:2017_uzh_cmest:defects_in_silicon?s[]=vacancy>, 
>>> but when I dropped an atom in the coordinate part in the input file, the 
>>> SCF did not converge.
>>> Does anyone can give any advice? I would appreciate for your help ! Here 
>>> is my input file 
>>>
>>> &GLOBAL
>>>   PROJECT silicon8
>>>   RUN_TYPE ENERGY
>>>   PRINT_LEVEL MEDIUM
>>> &END GLOBAL
>>> &FORCE_EVAL
>>>   METHOD Quickstep
>>>   STRESS_TENSOR ANALYTICAL
>>>   &DFT
>>>     BASIS_SET_FILE_NAME  BASIS_SET
>>>     POTENTIAL_FILE_NAME  POTENTIAL
>>>     &POISSON
>>>       PERIODIC XYZ
>>>     &END POISSON
>>>     &SCF
>>>       SCF_GUESS ATOMIC
>>>       EPS_SCF 1.0E-8
>>>       MAX_SCF 500
>>>     &END SCF
>>>     &XC
>>>       &XC_FUNCTIONAL PBE
>>>       &END XC_FUNCTIONAL
>>>     &END XC
>>>   &END DFT
>>>   &SUBSYS
>>>     &KIND Si
>>>       ELEMENT   Si
>>>       BASIS_SET DZVP-GTH-PBE
>>>       POTENTIAL GTH-PBE
>>>     &END KIND
>>>     &CELL
>>>       ABC 5.430697500 5.430697500 5.430697500
>>>       PERIODIC XYZ
>>>     &END CELL
>>>     &COORD
>>>       SCALED
>>>       Si    0    0    0
>>>       Si    0    2/4  2/4
>>>      #Si    2/4  2/4  0
>>>       Si    2/4  0    2/4
>>>       Si    3/4  1/4  3/4
>>>       Si    1/4  1/4  1/4
>>>       Si    1/4  3/4  3/4
>>>       Si    3/4  3/4  1/4
>>>     &END COORD
>>>   &END SUBSYS
>>> &END FORCE_EVAL
>>>
>>>
>>>
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