Unusually long time for geometry optimization

[Megha Anand]

Thank you Vladimir for looking at my question. I have attached the *.xyz 
file.

On Thursday, October 27, 2016 at 8:05:25 AM UTC-4, Vladimir Rybkin wrote:
>
> Dear Megha,
>
> .xyz file would also help.
>
> Yours,
>
> Vladimir
>
> воскресенье, 23 октября 2016 г., 23:34:09 UTC+2 пользователь Megha Anand 
> написал:
>>
>> 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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