[CP2K-user] [CP2K:17912] Re: SCF convergence taking too long time and step

[Shweta Choudhary]

Thanks for your reply, Marcella. I tried with 20A vacuum also but still SCF
not converging in even 500 steps. Can you please suggest something?
Many thanks!

On Thu, 20 Oct, 2022, 9:47 PM Marcella Iannuzzi, <marci.akira at gmail.com>
wrote:

> Hi ....
>
> I would say that the CELL dimension in z is too small.
> Regards
> Marcella
>
> On Thursday, October 20, 2022 at 4:53:12 PM UTC+2 sc131... at gmail.com
> wrote:
>
>> Hi all,
>> I am running GEO_OPT calc for 3 atom unit cell and SCF is not converging
>> even after 1000 steps. Please suggest changes in the input file.
>> -----------------------------
>> &GLOBAL
>>   PROJECT XYZ
>>   RUN_TYPE GEO_OPT
>>   PRINT_LEVEL LOW
>> &END GLOBAL
>> !
>> &MOTION
>>   &GEO_OPT
>>     TYPE MINIMIZATION
>>     MAX_FORCE 0.0004
>>     MAX_ITER 200
>>     OPTIMIZER CG
>>   &END GEO_OPT
>> &END MOTION
>> !
>> &FORCE_EVAL
>>   METHOD QS
>>   &DFT
>>     BASIS_SET_FILE_NAME  BASIS
>>     POTENTIAL_FILE_NAME  POTENTIAL
>> !
>>     &QS
>>       EPS_DEFAULT 1.0E-10
>>     &END QS
>> !
>>     &KPOINTS
>>       SCHEME MONKHORST-PACK 20 20 1
>>     &END KPOINTS
>> !
>>     &MGRID
>>       CUTOFF 500
>>       REL_CUTOFF 50
>>       NGRIDS 4
>>     &END MGRID
>> !
>>     &SCF
>>       SCF_GUESS ATOMIC
>>       EPS_SCF 1.0E-6
>>       MAX_SCF 500
>>     &END SCF
>> !
>>     &XC
>>       &XC_FUNCTIONAL PBE
>>       &END XC_FUNCTIONAL
>>     &END XC
>>   &END DFT
>> !
>>   &SUBSYS
>>     &CELL
>>       A  3.2500000000         0.0000000000         0.0000000000
>>       B -1.6250000000         2.8145825623 <(814)%20582-5623>
>> 0.0000000000
>>       C 0.0000000000         0.0000000000         6.1399998665
>>     &END CELL
>> !
>>     &COORD
>>       S  3.176289905         0.061583069         1.522105932
>>       S  1.551257458         0.999795990         4.617893843
>>       Mo -0.073726222         1.937980810         3.069999933
>>     &END COORD
>> !
>>     &KIND Mo
>>       BASIS_SET DZVP-MOLOPT-SR-GTH
>>       POTENTIAL GTH-PBE-q14
>>     &END KIND
>>     &KIND S
>>       BASIS_SET DZVP-MOLOPT-SR-GTH
>>       POTENTIAL GTH-PBE-q6
>>     &END KIND
>>   &END SUBSYS
>> &END FORCE_EVAL
>> -------------------------------------------------
>> Many thanks!
>>
>> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/84a1e19c-5077-462d-b356-1c8dc4cca055n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/84a1e19c-5077-462d-b356-1c8dc4cca055n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CADLchMSeT7S3Lbp%3DgSk2dQy1-DF1E67ymMy7j2Ru1ajfA5T9Jg%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221020/b8ca77b0/attachment.htm>