SCF does not converge in calculation of defects in bulk silicon

[Tianshu Jiang in Beijing]

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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