[CP2K-user] [CP2K:21567] Re: Ni nanoparticle convergence

[Marcella Iannuzzi]

Hi ...

Ni should be ferromagnetic, isn't it?
You should properly initialise the atomic magnetisation and set the right 
multiplicity, I guess.
Regards
Marcella


On Thursday, June 19, 2025 at 11:06:25 PM UTC+2 ghthd... at gmail.com wrote:

> Hi CP2K users,
>
> I am currently trying to optimize Ni nanoparticles consisting of several 
> hundred atoms. However, I’m encountering convergence issues—while similar 
> calculations for other metals converge smoothly using the same settings, Ni 
> does not.
>
> I have tried enabling spin-polarization and increasing the electronic 
> temperature up to 2000 K, but the system still fails to converge.
>
> Has anyone experienced similar issues with Ni systems or have any 
> suggestions on how to address this? I am attaching the sample input file I 
> used.
>
> ! **** Generic parameters
> ! *** Project name
> @SET PNAME Ni147
>
> ! *** Run type
> @SET RUNTYPE Geo_Opt
>
> ! *** Cell periodicity settings
> @SET PERIODICITY XYZ
>
> ! *** PATH for basis set and potentials
> @SET PPATH /global/u1/h/hochang/CP2K
>
> @SET CONVERGENCE 1.0E-6
>
> &GLOBAL
>  PROJECT      ${PNAME}
>  IOLEVEL      LOW
>  PREFERRED_FFT_LIBRARY FFTW
>  RUN_TYPE     ${RUNTYPE}
> !  WALLTIME 13500
> &END GLOBAL
>
> &MOTION
>    &GEO_OPT
>      OPTIMIZER  LBFGS
>      MAX_ITER  1000
>    &END GEO_OPT
>
>    &PRINT
>      &RESTART  SILENT
>      &END RESTART
>    &END PRINT
>  &END MOTION
>
> &FORCE_EVAL
>   METHOD      Quickstep
>   STRESS_TENSOR ANALYTICAL
>
>   ! *** Wave function settings
>   &DFT
>     ! ** PATH for potentials
>     POTENTIAL_FILE_NAME ${PPATH}/POTENTIAL
>     BASIS_SET_FILE_NAME ${PPATH}/BASIS_MOLOPT
>
>     WFN_RESTART_FILE_NAME ${PNAME}-RESTART.wfn
>     UKS  T
>     CHARGE 0
>
>     ! ** Wave function optimization
>     &SCF
>       SCF_GUESS    RESTART
>       EPS_SCF      ${CONVERGENCE}
>       MAX_SCF      100
>       ADDED_MOS 200
>       CHOLESKY INVERSE
>        &DIAGONALIZATION  T
>          ALGORITHM  STANDARD
>        &END DIAGONALIZATION
>        &SMEAR  T
>          METHOD  FERMI_DIRAC
>          ELECTRONIC_TEMPERATURE   2000
>        &END SMEAR
>        &MIXING  T
>          METHOD  BROYDEN_MIXING
>          ALPHA     0.1
>          BETA     1.5
>          NBUFFER  8
>        &END MIXING
>        &PRINT
>          &RESTART  SILENT
>            BACKUP_COPIES  0
>          &END RESTART
>          &RESTART_HISTORY  SILENT
>            BACKUP_COPIES  0
>          &END RESTART_HISTORY
>        &END PRINT
>      &END SCF
>
>      &QS
>       METHOD       GPW
>       EPS_DEFAULT  1.0E-12
>        EPS_PGF_ORB  1.0E-05
>        EXTRAPOLATION  PS
>      &END QS
>
>     &MGRID
>       CUTOFF       500
>       NGRIDS         5
>       REL_CUTOFF    50  
>     &END MGRID
>
>   &XC
>     DENSITY_CUTOFF     1.0E-10
>     GRADIENT_CUTOFF     1.0E-10
>     TAU_CUTOFF     1.0E-10
>    &XC_FUNCTIONAL PBE
>    &END XC_FUNCTIONAL
>   &END XC
>
> #     &POISSON
> #       POISSON_SOLVER  NONE
> #       PERIODIC  NONE
> #       &EWALD
> #         EWALD_ACCURACY     9.9999999999999995E-07
> #      &END EWALD
> #     &END POISSON
>    &END DFT
>    &SUBSYS
>      &CELL
>        A     35.00E+00    0.000E+00    0.000E+00
>        B     0.000E+00    35.00E+00    0.000E+00
>        C     0.000E+00    0.000E+00    35.00E+00
>        PERIODIC  NONE
>      &END CELL
>      &COORD
>      @include 'coord.inc'
>      &END COORD
>      &KIND Ni
>        BASIS_SET DZVP-MOLOPT-SR-GTH
>        POTENTIAL GTH-PBE-q18
>      &END KIND
>    &END SUBSYS
>  &END FORCE_EVAL
>
> Thank you in advance for your help,
> Hochang
>

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