[CP2K-user] [CP2K:17915] Re: SCF convergence taking too long time and step

[Marcella Iannuzzi]

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!
>
>

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