Unusually long time for geometry optimization
Vladimir Rybkin
rybk... at gmail.com
Fri Oct 28 13:32:45 UTC 2016
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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