Unusually long time for geometry optimization

Megha Anand meghaan... at gmail.com
Sun Oct 23 21:34:08 UTC 2016


Dear CP2K lovers,

Please help me figure out what I doing wrong. I am using GAPW method 
(non-periodic) to perform geometry optimization on an iron complex. The 
starting geometry for the CP2K job was taken from G03 output and it took 
~900 steps for the same geometry to converge. The final energy differs from 
G03 energy by almost 0.1a.u.

Since there could be so many variables in my input that could be 
contributing to the problem, I am lost as to where to start from. Experts 
please help me with your suggestions so that I can settle down with 
starting conditions for my system in this project. I took inputs from 
different discussions on this group to create the input but it does not 
seem to be working for my system. 

I have attached the input and output file. Thank you so much for your help 
and time - Megha

&GLOBAL
  PROJECT       fe3-3w-2oh-cis+_3
  RUN_TYPE      GEO_OPT
  PRINT_LEVEL   LOW
  WALLTIME      86400
&END GLOBAL

&FORCE_EVAL
  METHOD        Quickstep
  &DFT
    BASIS_SET_FILE_NAME /share/apps/cp2k/cp2k/tests/QS/EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME /share/apps/cp2k_libxc/cp2k/tests/QS/POTENTIAL
    CHARGE              1
    MULTIPLICITY        6
    UKS                 T

    &MGRID
      CUTOFF            200
      REL_CUTOFF        50
    &END MGRID

    &QS
      METHOD                    GAPW
      EPS_DEFAULT               1.0E-12
      MAP_CONSISTENT            TRUE
      EXTRAPOLATION             ASPC
      EXTRAPOLATION_ORDER       3
    &END QS

    &SCF
      MAX_SCF           10
      SCF_GUESS         ATOMIC
      EPS_SCF           1.0E-6
      &OT ON
        MINIMIZER       DIIS
        PRECONDITIONER  FULL_ALL
        ENERGY_GAP      0.001
      &END OT

      &OUTER_SCF
         EPS_SCF        1.0E-5
         MAX_SCF        15
      &END OUTER_SCF
    &END SCF
    &XC
      &XC_FUNCTIONAL    PBE
      &END XC_FUNCTIONAL
    &END XC
    &POISSON
      PERIODIC          NONE
      POISSON_SOLVER    MT
      &MT
        ALPHA           7.0
        REL_CUTOFF      2.0
      &END MT
    &END POISSON
    &PRINT
      &E_DENSITY_CUBE
         FILENAME       ./test
      &END
      &TOT_DENSITY_CUBE
         FILENAME       ./test_tot
      &END
    &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      ABC  30.00 30.00 30.00
      PERIODIC NONE
    &END CELL
    &COORD
        Fe        14.9401246767       15.1730170871       14.3555002843
         O        15.0596344159       16.9375282790       13.2975453974
         H        14.2538678680       17.4507795693       13.0956155106
         O        14.9453553252       13.1927626321       13.4194819910
         H        15.2843021499       12.4108541291       13.8987295398
         O        17.0510615103       15.1758350735       13.8809994066
         H        17.4911849711       14.6195675836       13.2096008254
         O        13.1717319321       15.0601396151       14.2257170309
         H        12.5061415142       15.1689270656       14.9281003482
         O        15.5436038502       15.1772185519       16.0226634710
         H        15.0556045457       15.2777287347       16.8590316379
         H        17.5187009092       15.0566722014       14.7328323963
         H        13.9828597805       13.0516518317       13.2933983562
         H        15.8433357996       17.5198182449       13.2734036704
    &END COORD

    &TOPOLOGY
      &CENTER_COORDINATES
      &END
    &END TOPOLOGY
    &KIND H
      BASIS_SET 6-31G**
      POTENTIAL ALL
    &END KIND
    &KIND O
      BASIS_SET 6-31G**
      POTENTIAL ALL
    &END KIND
    &KIND Fe
      BASIS_SET 6-31G**
      POTENTIAL ALL
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&MOTION
  &GEO_OPT
    TYPE        MINIMIZATION
    OPTIMIZER   CG
    MAX_ITER    2000
    RMS_DR      0.10E-04
    MAX_DR      0.30E-04
    RMS_FORCE   0.10E-04
    MAX_FORCE   0.30E-04
    &CG
      MAX_STEEP_STEPS   0
      &LINE_SEARCH
        TYPE    2PNT
        &2PNT
          MAX_ALLOWED_STEP  0.20
        &END
      &END
    &END CG
  &END GEO_OPT
  &PRINT
    &CELL      HIGH
    &END CELL
    &STRUCTURE_DATA HIGH
    &END STRUCTURE_DATA
  &END PRINT
&END MOTION
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