Unusually long time for geometry optimization

[Vladimir Rybkin]

Dear Megha,

1) the geometry has practically converged after 5 step; you can change 
(relax) the optimization critiria: rms force, max_force ...
https://manual.cp2k.org/cp2k-3_0-branch/CP2K_INPUT/MOTION/GEO_OPT.html
Then it will finishe sooner.

2) CP2K uses Cartesian coordinates, G03 uses internal coordinates. The 
latter is more efficient, especially for sloppy systems. It's no wonder the 
optimization takes so long. 

3) Absolute energy difference is not a big issue. What should be really 
almost identical is the relative energies (barries, reaction energies, 
relative stabilities of the compounds etc.) 

Yours,

Vladimir

четверг, 27 октября 2016 г., 23:21:30 UTC+2 пользователь Megha Anand 
написал:
>
> 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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