too high binding energy
eft rsd
rashe... at gmail.com
Thu Oct 26 12:52:46 UTC 2017
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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