too high binding energy
Matt W
mattwa... at gmail.com
Sun Oct 29 22:08:28 UTC 2017
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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171029/1b94bafd/attachment.htm>
More information about the CP2K-user
mailing list