SCF does not converge in calculation of defects in bulk silicon
Tianshu Jiang in Beijing
jts2t... at gmail.com
Mon Jun 4 09:35:40 UTC 2018
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
>>>
>>>
>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180604/d537296b/attachment.htm>
More information about the CP2K-user
mailing list