Unusually long time for geometry optimization

[Vladimir Rybkin]

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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