[CP2K-user] [CP2K:17024] Re: Geometry Optimization too slow and SCF not converging

[Marcella Iannuzzi]

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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