[CP2K-user] [CP2K:18112] GEO_OPT too long

[Ednilsom Orestes]

Dear all,

I'm performing a simple GEO_OPT test of CO2 molecule on a small (27 atoms) 
Pt(111) slab, which are freezed, by the way. But, the optimization is 
taking too long and, in most of the steps, the energy did NOT decreased. 

What am I doing wrong and how to improve (actually normalize) the 
optimization time in this case? Thanks in advance.

&GLOBAL
  PROJECT Ptlibxc4
  RUN_TYPE GEO_OPT
  PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  STRESS_TENSOR ANALYTICAL
  &SUBSYS
    &CELL
        A       8.313195   0.000000   0.000000
        B       4.156600   7.199440   0.000000
        C       0.000000   0.000000  47.000000
        ALPHA_BETA_GAMMA 90.0 90.0 60.0
    &END CELL
    &COORD
Pt       8.3131998680      1.5998760605      0.2625664229
Pt       9.6987331793      3.9996901513      0.2625664229
Pt       2.7710666227      1.5998760605      0.2625664229
Pt       5.5421332453      1.5998760605      0.2625664229
Pt       4.1565999340      3.9996901513      0.2625664229
Pt       5.5421332453      6.3995042421      0.2625664229
Pt       6.9276665566      3.9996901513      0.2625664229
Pt       8.3131998680      6.3995042421      0.2625664229
Pt      11.0842664906      6.3995042421      0.2625664229
Pt       0.0000000000      0.0000000000      2.5251328458
Pt       5.5421332453      0.0000000000      2.5251328458
Pt       6.9276665566      2.3998140908      2.5251328458
Pt       2.7710666227      4.7996281816      2.5251328458
Pt       2.7710666227      0.0000000000      2.5251328458
Pt       4.1565999340      2.3998140908      2.5251328458
Pt       1.3855333113      2.3998140908      2.5251328458
Pt       5.5421332453      4.7996281816      2.5251328458
Pt       8.3131998680      4.7996281816      2.5251328458
Pt       6.9276665566      5.5995662119      4.7876992688
Pt       6.9276665566      0.7999380303      4.7876992688
Pt       4.1565999340      5.5995662119      4.7876992688
Pt       1.3855333113      0.7999380303      4.7876992688
Pt       4.1565999340      0.7999380303      4.7876992688
Pt       5.5421332453      3.1997521211      4.7876992688
Pt       8.3131998680      3.1997521211      4.7876992688
Pt       9.6987331793      5.5995662119      4.7876992688
Pt       2.7710666227      3.1997521211      4.7876992688
C        5.5398760357      3.1918740289      6.9058747884
O        5.4880348378      1.8992270578      7.3570952227
O        4.4466764893      3.8794527937      7.3633313274
    &END COORD
    &KIND Pt
      BASIS_SET DZVP-MOLOPT-SR-GTH-q18
      POTENTIAL GTH-PBE-q18
    &END KIND
    &KIND C
      BASIS_SET 6-311++Gxx
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND O
      BASIS_SET 6-311++Gxx
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
 &DFT
    CHARGE 0
    MULTIPLICITY 1
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
    BASIS_SET_FILE_NAME EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &POISSON
       PERIODIC XYZ
       PSOLVER PERIODIC
    &END POISSON
    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-12
    &END QS
    &MGRID
      CUTOFF 1200
      NGRIDS 4
      REL_CUTOFF 100
    &END MGRID
    &KPOINTS
      SCHEME MONKHORST-PACK 8 8 8
    &END KPOINTS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-06
      MAX_SCF 300
      ADDED_MOS 50
      &OUTER_SCF
        MAX_SCF 50
        EPS_SCF 1.0E-6
      &END OUTER_SCF
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.070
        BETA 0.030
        NBROYDEN 8
      &END MIXING
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
    &END SCF
    &XC
      &XC_FUNCTIONAL
        &LIBXC
          FUNCTIONAL GGA_X_PBE
       &END LIBXC
        &LIBXC
          FUNCTIONAL GGA_X_PBE
        &END LIBXC
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
         POTENTIAL_TYPE PAIR_POTENTIAL
         &PAIR_POTENTIAL
            LONG_RANGE_CORRECTION
            PARAMETER_FILE_NAME dftd3.dat
            TYPE DFTD3
            REFERENCE_FUNCTIONAL PBE
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL
       &XC_GRID
        XC_DERIV NN50_SMOOTH
       &END XC_GRID
    &END XC
  &END DFT
&END FORCE_EVAL
&MOTION
  &GEO_OPT
    OPTIMIZER BFGS
    TYPE MINIMIZATION
  &END GEO_OPT
  &CONSTRAINT
    &FIXED_ATOMS
      COMPONENTS_TO_FIX XYZ
      LIST 1..27
    &END FIXED_ATOMS
  &END CONSTRAINT
&END MOTION

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