[CP2K-user] [CP2K:17031] Re: Geometry Optimization too slow and SCF not converging

[Raghav]

Dear Marcella,

Thanks a lot for your efforts. Appreciate it. I checked and your suggested 
file do work.

Best Regards,
Raghav

On Tuesday, 24 May 2022 at 05:06:12 UTC-4 Marcella Iannuzzi wrote:

>
>
> Dear Raghav, 
>
> Try with this input, it converges in few iterations.
>
> Regards
> Marcella
>
>
> &GLOBAL
>
>   PROJECT no_gop
>
>   RUN_TYPE GEO_OPT
>
>   PRINT_LEVEL MEDIUM
>
> &END GLOBAL
>
>
> &FORCE_EVAL
>
>   METHOD Quickstep
>
>   &DFT
>
>     MULTIPLICITY 2
>
>     LSD
>
>     BASIS_SET_FILE_NAME ${DATA}/BASIS_MOLOPT
>
>     POTENTIAL_FILE_NAME ${DATA}/GTH_POTENTIALS
>
>     &MGRID
>
>       NGRIDS 5
>
>       CUTOFF 500
>
>       REL_CUTOFF 80
>
>     &END
>
>     &QS
>
>        METHOD GPW
>
>        EPS_DEFAULT 1.0E-12
>
>        EXTRAPOLATION ASPC
>
>     &END
>
>     &SCF
>
>       SCF_GUESS ATOMIC
>
>       MAX_SCF 30
>
>       EPS_SCF 1.0E-6
>
>       &OT
>
>         PRECONDITIONER FULL_ALL
>
>         MINIMIZER DIIS
>
> ##        STEPSIZE 0.1
>
> ##        N_HISTORY_VEC 16
>
>       &END OT
>
>       &OUTER_SCF
>
>          MAX_SCF 30
>
>           EPS_SCF 1.0E-6
>
>       &END
>
>       &PRINT
>
>         &RESTART
>
>         &END
>
>       &END
>
>     &END SCF
>
>      &XC
>
>         &XC_FUNCTIONAL PBE
>
>         &END XC_FUNCTIONAL
>
>         &vdW_POTENTIAL
>
>            DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>
>            &PAIR_POTENTIAL
>
>               PARAMETER_FILE_NAME ${DATA}/dftd3.dat
>
>               TYPE DFTD3
>
>               REFERENCE_FUNCTIONAL PBE
>
>            &END PAIR_POTENTIAL
>
>         &END vdW_POTENTIAL
>
>      &END XC
>
>      &POISSON
>
>           PERIODIC NONE
>
>           POISSON_SOLVER MT
>
>      &END
>
>   &END DFT
>
>
>   &SUBSYS
>
>     &CELL
>
>       A 20.0 0.0 0.0
>
>       B 0.0 20.0 0.0
>
>       C 0.0 0.0 20.0
>
>       PERIODIC NONE
>
>     &END CELL
>
>     &TOPOLOGY
>
>       COORD_FILE_FORMAT XYZ
>
>       COORD_FILE_NAME no.xyz
>
>     &END TOPOLOGY
>
>     &KIND N
>
>       BASIS_SET TZV2P-MOLOPT-GTH
>
>       POTENTIAL GTH-PBE-q5
>
>     &END KIND
>
>     &KIND O
>
>       BASIS_SET TZV2P-MOLOPT-GTH
>
>       POTENTIAL GTH-PBE-q6
>
>     &END KIND
>
>   &END SUBSYS
>
> &END FORCE_EVAL
>
>
> &MOTION
>
>
>
>  &GEO_OPT
>
>      TYPE MINIMIZATION
>
>      MAX_DR    5.0E-04
>
>      MAX_FORCE 5.0E-04
>
>      RMS_DR    5.0E-04
>
>      RMS_FORCE 5.0E-04
>
>      MAX_ITER 1000
>
>      OPTIMIZER BFGS
>
>     # &BFGS
>
>      #        RESTART_FILE_NAME ${projname}-BFGS.Hessian
>
>      #        RESTART_HESSIAN
>
>     # &END BFGS
>
>   &END GEO_OPT
>
> &END MOTION
>
> On Monday, May 23, 2022 at 9:13:09 PM UTC+2 Raghav wrote:
>
>> Dear Cp2k experts,
>>
>> I am doing a simple geometry optimization of NO molecule. The geometry 
>> optimization appears to be too-slow and the SCF is also not converging in 
>> 300 steps at many places. 
>>
>> Something looks odd as this shouldn't be the case for a simple gas-phase 
>> geometry optimization of just one molecule. I am not sure if something is 
>> wrong with my input file or is it because NO is an open-shell molecule? I 
>> have attached my input, topology ad output file. 
>>
>> Looking forward to some help and responses.
>>
>> Best Regards,
>> Raghav
>>
>

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