[CP2K-user] [CP2K:16127] Cell Optimization Not Converged for Copper

[GENG YUAN]

Dear CP2K Users,

I am attempting to run the cell optimization for a single bulk Cu (with 72 
atoms). However, the SCF calculation can not converge: It reached the 
maximum number of optimization steps (500) and therefore exit the 
optimization. 

I also tried changing the original lattice in my simulation (with 
associated coordinate) but it didn't work either.

So far, the cell optimization only converged when I use a smaller bulk Cu 
(with 32 atoms). But we'd like to run a larger system.

I've attached my input, output, the original Cu coordinate, as well as the 
trajectory during cell optimization here for your convenience. Any ideas 
are welcome! 

Below is the input:
-----------------------------
&GLOBAL
  PROJECT Cu_cellopt
  RUN_TYPE CELL_OPT
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  STRESS_TENSOR ANALYTICAL
  &SUBSYS
    &CELL
      ABC 10.83 10.83 7.22
      SYMMETRY TETRAGONAL
    &END CELL
    &TOPOLOGY
     COORD_FILE_NAME ./Cu332.xyz
     COORDINATE xyz
    &END
    &KIND Cu
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q11
    &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 60
    &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,
Geng.

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