[CP2K:9604] Re: too high binding energy
eft rsd
rashe... at gmail.com
Sat Nov 4 10:25:52 UTC 2017
Thanks a lot for your suggestions. They worked.
eftrsd
On 29 Oct 2017 22:08, "Matt W" <mattwa... at gmail.com> wrote:
> Hi,
>
> one possible problem is that you are running a periodic array of endo
> fullerenes, rather than an single isolated one (do I understand correctly
> you just want to run the individual fullerence really?). There could be
> some attractive electostatic / vdW interactions from that (though I
> wouldn't expect 0.8 eV!).
>
> If you set PERIODIC NONE in the CELL section, and add
>
> &POISSON
> PSOLVER WAVELET
> PERIODIC NONE
> &END
>
> in the DFT section you will run an isolated molecule. Your molecule needs
> to be centred in the box if you use this poisson solver. You can add
>
> &TOPOLOGY
> &CENTER_COORDINATES
>
> to do this automatically.
>
> Otherwise at a quick look your setup looks to have very (meaning over the
> top) accurate settings.
>
> Matt
>
>
> On Thursday, October 26, 2017 at 1:52:46 PM UTC+1, eft rsd wrote:
>>
>> Dear all,
>> I want to calculate binding energy of an endofullerene. The routine to do
>> so is clear to me but I am getting energy 20 kcal/mol higher than the
>> reported values. I used the highest basis set available in CP2K with the
>> vdW corrected PBE. The script I am using for geometry optimization is given
>> at the end. The optimized geometries of the individual and supra molecules
>> I get using these inputs are very much similar to the ones given by other
>> workers. It is just the high binding energy that I am not getting correct
>> even after correcting for BSSE. I cannot figure out what the reason could
>> be.. Could someone please suggest where the problem is?
>> &GLOBAL
>> PROJECT ABC
>> RUN_TYPE GEO_OPT
>> PRINT_LEVEL MEDIUM
>> WALLTIME 1000000
>> &END GLOBAL
>>
>> @SET RESTART FALSE
>> @SET BASISFILE ./BASIS_SET
>> @SET PSEUDOFILE ./GTH_POTENTIALS-05.07.13
>> !@SET WAVEFILE ----------------
>> @SET CUTOFF 1300
>> @SET GRIDS 6
>> @SET SCF_NCYCLES 800
>> @SET SCF_OCYCLES 200
>> @SET SCF_CONV 1E-8
>> @IF ( ${RESTART} == TRUE )
>> @SET SCF_GUESS RESTART
>> @ENDIF
>> @IF ( ${RESTART} == FALSE )
>> @SET SCF_GUESS ATOMIC
>> @ENDIF
>> @SET SCF_MINI CG
>> @SET FUNCTIONAL PBE
>> @SET OUT_FORM XYZ
>> @SET OUT_UNIT angstrom
>> @SET OUT_STEPS 1
>> &FORCE_EVAL
>> &PRINT
>> &FORCES
>> &END
>> &END
>> METHOD Quickstep
>> &DFT
>> BASIS_SET_FILE_NAME ${BASISFILE}
>> POTENTIAL_FILE_NAME ${PSEUDOFILE}
>> @IF ( ${RESTART} == TRUE )
>> WFN_RESTART_FILE_NAME ${WAVEFILE}
>> @ENDIF
>> &MGRID
>> CUTOFF ${CUTOFF}
>> NGRIDS ${GRIDS}
>> REL_CUTOFF 60
>> &END MGRID
>> &QS
>> METHOD GPW
>> EPS_DEFAULT 1.0E-10
>> MAP_CONSISTENT TRUE
>> EXTRAPOLATION ASPC
>> EXTRAPOLATION_ORDER 3
>> &END QS
>> &SCF
>> SCF_GUESS ${SCF_GUESS}
>> EPS_SCF 1E-8
>> MAX_SCF 800
>> ADDED_MOS 900
>> CHOLESKY INVERSE
>> &SMEAR ON
>> METHOD FERMI_DIRAC
>> ELECTRONIC_TEMPERATURE [K] 300
>> &END SMEAR
>> &DIAGONALIZATION
>> ALGORITHM STANDARD
>> &END DIAGONALIZATION
>> &MIXING
>> METHOD BROYDEN_MIXING
>> ALPHA 0.1
>> BETA 1.5
>> NBROYDEN 8
>> &END MIXING
>> &OUTER_SCF
>> EPS_SCF 5.0E-9
>> MAX_SCF 50
>> &END OUTER_SCF
>> &END SCF
>> &XC
>> &XC_FUNCTIONAL ${FUNCTIONAL}
>> &END XC_FUNCTIONAL
>> &XC_GRID
>> XC_DERIV SPLINE2
>> &END
>> &VDW_POTENTIAL
>> POTENTIAL_TYPE PAIR_POTENTIAL
>> &PAIR_POTENTIAL
>> TYPE DFTD3
>> PARAMETER_FILE_NAME ./dftd3.dat
>> REFERENCE_FUNCTIONAL PBE
>> D3_SCALING 1.0 1.217 0.722
>> &END PAIR_POTENTIAL
>> &END VDW_POTENTIAL
>> &END XC
>> &END DFT
>> &SUBSYS
>> &KIND C
>> ELEMENT C
>> BASIS_SET TZV2PX-MOLOPT-GTH-q4
>> POTENTIAL GTH-PBE-q4
>> &END KIND
>> &KIND O
>> ELEMENT O
>> BASIS_SET TZV2PX-MOLOPT-GTH-q6
>> POTENTIAL GTH-PBE-q6
>> &END KIND
>> &KIND H
>> ELEMENT H
>> BASIS_SET TZV2PX-MOLOPT-GTH-q1
>> POTENTIAL GTH-PBE-q1
>> &END KIND
>> &CELL
>> A 20.000000000 0.000000000 0.000000000
>> B 0.000000000 20.000000000 0.000000000
>> C 0.000000000 0.000000000 20.000000000
>> &END CELL
>> &COORD
>> C 8.727500000 10.302462366 12.600119727
>> C 8.000000000 11.479582093 10.695500000
>> C 7.272500000 10.302462366 12.600119727
>> C 9.177119727 11.029962366 11.423000000
>> C 6.822880273 11.029962366 11.423000000
>> C 8.727500000 5.697537634 12.600119727
>> C 8.000000000 4.520417907 10.695500000
>> C 7.272500000 5.697537634 12.600119727
>> C 6.822880273 4.970037634 11.423000000
>> C 9.177119727 4.970037634 11.423000000
>> C 9.423000000 9.177119727 13.029962366
>> C 9.423000000 6.822880273 13.029962366
>> C 8.695500000 8.000000000 13.479582093
>> C 10.600119727 8.727500000 12.302462366
>> C 10.600119727 7.272500000 12.302462366
>> C 9.423000000 6.822880273 6.970037634
>> C 9.423000000 9.177119727 6.970037634
>> C 8.695500000 8.000000000 6.520417907
>> C 10.600119727 8.727500000 7.697537634
>> C 10.600119727 7.272500000 7.697537634
>> C 8.000000000 4.520417907 9.304500000
>> C 8.727500000 5.697537634 7.399880273
>> C 7.272500000 5.697537634 7.399880273
>> C 6.822880273 4.970037634 8.577000000
>> C 9.177119727 4.970037634 8.577000000
>> C 8.000000000 11.479582093 9.304500000
>> C 8.727500000 10.302462366 7.399880273
>> C 7.272500000 10.302462366 7.399880273
>> C 9.177119727 11.029962366 8.577000000
>> C 6.822880273 11.029962366 8.577000000
>> C 7.304500000 8.000000000 6.520417907
>> C 6.577000000 6.822880273 6.970037634
>> C 6.577000000 9.177119727 6.970037634
>> C 5.399880273 8.727500000 7.697537634
>> C 5.399880273 7.272500000 7.697537634
>> C 6.577000000 9.177119727 13.029962366
>> C 6.577000000 6.822880273 13.029962366
>> C 7.304500000 8.000000000 13.479582093
>> C 5.399880273 8.727500000 12.302462366
>> C 5.399880273 7.272500000 12.302462366
>> C 10.302462366 10.600119727 10.727500000
>> C 11.029962366 9.423000000 11.177119727
>> C 11.029962366 9.423000000 8.822880273
>> C 10.302462366 10.600119727 9.272500000
>> C 11.479582093 8.695500000 10.000000000
>> C 5.697537634 10.600119727 10.727500000
>> C 5.697537634 10.600119727 9.272500000
>> C 4.970037634 9.423000000 8.822880273
>> C 4.970037634 9.423000000 11.177119727
>> C 4.520417907 8.695500000 10.000000000
>> C 5.697537634 5.399880273 10.727500000
>> C 5.697537634 5.399880273 9.272500000
>> C 4.970037634 6.577000000 8.822880273
>> C 4.970037634 6.577000000 11.177119727
>> C 4.520417907 7.304500000 10.000000000
>> C 10.302462366 5.399880273 10.727500000
>> C 11.029962366 6.577000000 11.177119272
>> C 11.029962366 6.577000000 8.822880273
>> C 10.302462366 5.399880273 9.272500000
>> C 11.479582093 7.304500000 10.000000000
>> O 8.000000000 8.000000000 10.000000000
>> H 8.757480612 8.000000000 10.586504154
>> H 7.242519388 8.000000000 10.586504154
>> &END COORD
>> &END SUBSYS
>> &END FORCE_EVAL
>> @SET GEO_MINI BFGS
>> @SET GEO_MAXS 1000
>> &MOTION
>> &GEO_OPT
>> MINIMIZER ${GEO_MINI}
>> MAX_ITER ${GEO_MAXS}
>> MAX_DR 0.001
>> MAX_FORCE 0.0000097
>> RMS_DR 0.001
>> RMS_FORCE 0.001
>> &BFGS
>> USE_MODEL_HESSIAN TRUE
>> USE_RAT_FUN_OPT TRUE
>> TRUST_RADIUS 0.1
>> &END
>> &END GEO_OPT
>>
>> &PRINT
>> &RESTART
>> LOG_PRINT_KEY T
>> &EACH
>> GEO_OPT ${OUT_STEPS}
>> &END EACH
>> ADD_LAST NUMERIC
>> &END RESTART
>> &TRAJECTORY
>> LOG_PRINT_KEY T
>> FORMAT ${OUT_FORM}
>> UNIT ${OUT_UNIT}
>> &EACH
>> GEO_OPT ${OUT_STEPS}
>> &END EACH
>> ADD_LAST NUMERIC
>> &END TRAJECTORY
>> &END PRINT
>> &END MOTION
>>
>> @IF ( ${RESTART} == TRUE )
>> &EXT_RESTART ON
>> RESTART_DEFAULT F
>> RESTART_FILE_NAME ${RESTARTFILE}
>> RESTART_POS T
>> RESTART_COUNTERS T
>> &END EXT_RESTART
>> @ENDIF
>>
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