SCF does not converge in calculation of defects in bulk silicon

[Matt W]

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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