[CP2K-user] [CP2K:21558] Ni nanoparticle convergence

[Ho Chang Song]

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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