[CP2K-user] [CP2K:16422] Cell Optimization of Platinum (Pt) with fcc (111) surface

[GENG YUAN]

Dear CP2K Users,

Hope you are going great and happy new year.

I am running the cell optimization for a single bulk Pt (134 atoms) with 
fcc 111 surface. By checking my output file, I notice that the cell 
optimization takes 446 steps to converge (which is almost close to the 
maximum number of optimization steps:500). Besides, a certain degree of 
structure deformation is observed during optimization (please see the 
attached files and screenshots).

I am wondering if there are any other ways to let the cell optimization 
converge faster (in other words, converge in fewer steps) and whether the 
above-mentioned deformation looks reasonable?
Below is the input: (attached are input file, output file, original 
coordinate, trajectory, and the screenshots of the trajectory)
------------------------------------------------------------
&GLOBAL
  PROJECT Pt_cellopt
  RUN_TYPE CELL_OPT
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  STRESS_TENSOR ANALYTICAL
  &SUBSYS
    &CELL
      ABC 13.7 13.7 13.7
      SYMMETRY CUBIC
     &CELL_REF
      ABC 13.7*1.5 13.7*1.5 13.7*1.5
     &END 
    &END CELL
    &TOPOLOGY
     COORD_FILE_NAME ./Pt134.xyz
     COORDINATE xyz
    &END
    &KIND Pt
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q18
    &END KIND
  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME ./BASIS_MOLOPT
    POTENTIAL_FILE_NAME ./GTH_POTENTIALS
    &QS
      EPS_DEFAULT 1.0E-12
    &END QS
    &MGRID
      CUTOFF 400
      NGRIDS 5
      REL_CUTOFF 40
    &END MGRID
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-06
      MAX_SCF 200
      ADDED_MOS 100
      &OUTER_SCF
        MAX_SCF 50
        EPS_SCF 1.0E-6
      &END
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING T
        METHOD BROYDEN_MIXING
        ALPHA 0.1
        NBROYDEN 8
      &END MIXING
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 500
      &END SMEAR
      &PRINT
        &RESTART ON
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL
         &LIBXC
           FUNCTIONAL XC_GGA_X_PBE_R
         &END
         &LIBXC
           FUNCTIONAL XC_GGA_C_PBE
         &END
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
         POTENTIAL_TYPE PAIR_POTENTIAL
         &PAIR_POTENTIAL
            LONG_RANGE_CORRECTION
            PARAMETER_FILE_NAME dftd3.dat
            TYPE DFTD3
            REFERENCE_FUNCTIONAL revPBE
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL
       &XC_GRID
        XC_DERIV NN50_SMOOTH
       &END XC_GRID
    &END XC
  &END DFT
&END FORCE_EVAL
&MOTION
  &CELL_OPT
    EXTERNAL_PRESSURE 0
    TYPE DIRECT_CELL_OPT
    KEEP_SYMMETRY TRUE
    MAX_DR    1.0E-05
    MAX_FORCE 1.0E-05
    RMS_DR    1.0E-05    
    RMS_FORCE 1.0E-05
    MAX_ITER 500
    OPTIMIZER BFGS
  &END CELL_OPT
&END MOTION 

Many thanks in advance,
Sincerely,
Geng

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