[CP2K:9604] Re: too high binding energy

eft rsd rashe... at gmail.com
Sat Nov 4 11:25:52 CET 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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