Through cp2k calculation, the binding energy of glucose molecules adsorbed on the substrate Because I don’t know how glucose is adsorbed on the substrate I want to fix the substrate material and optimize the geometry to get the minimum energy A of the total system (glucose adsorbed on the substrate)

Finally, the adsorption binding energy E=A-E(glucose)-E(substrate) Is there anything wrong with this idea (I am a beginner in cp2k and I am not sure whether the binding energy should be calculated in this way. If you can recommend a similar case, I would be very grateful) The following is my input file

(This is the result of my file after running it.

SCF run NOT converged. To continue the calculation regardless, *

• | please set the keyword IGNORE_CONVERGENCE_FAILURE. *

It may be that the convergence value is too small. But I mainly want to ask whether the idea of ​​my calculation is correct.)

#Generated by Multiwfn (http://sobereva.com/multiwfn)

&GLOBAL

PROJECT basis-glu-geo

PRINT_LEVEL LOW

RUN_TYPE GEO_OPT

&END GLOBAL

&FORCE_EVAL

METHOD Quickstep

&SUBSYS

&CELL

A 20.63360000 0.00000000 0.00000000

B 0.00000000 22.42308000 0.00000000

C 0.00000000 0.00000000 25.16297000

PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect)

&END CELL

&COORD

Ti 10.53378000 0.01215000 3.73742000

Ti 10.49260000 6.03917000 3.69370000

Ti 5.25049000 -0.24599000 3.76264000

Ti 5.19184000 6.05541000 3.72545000

Ti -0.09982000 3.06172000 3.78350000

Ti 0.43065000 9.68942000 3.69653000

Ti 5.19089000 2.97813000 3.70302000

Ti 5.15434000 9.15675000 3.70781000

Ti 2.59715000 4.49177000 3.75684000

Ti 2.46949000 10.30866000 3.89692000

Ti 7.82272000 4.48938000 3.66011000

Ti 7.79170000 10.81198000 3.68392000

Ti 2.59620000 1.40618000 3.74218000

Ti 2.50542000 7.46446000 3.85689000

Ti 7.74379000 1.39237000 3.67745000

Ti 7.84505000 7.60120000 3.63781000

Ti 1.80101000 12.11458000 1.10108000

Ti 1.65298000 6.07006000 1.26501000

Ti 7.01959000 12.17709000 1.04621000

Ti 7.28946000 6.08979000 1.01426000

Ti 1.70702000 2.99977000 1.19376000

Ti 1.68912000 9.06357000 1.12568000

Ti 7.08758000 3.04091000 1.08576000

Ti 6.93318000 9.09511000 1.15006000

Ti 4.67454000 4.48319000 1.03453000

Ti 4.54679000 10.76515000 1.12515000

Ti 9.88879000 4.79893000 0.82100000

Ti 9.87149000 10.19143000 1.21885000

Ti 4.21653000 1.41240000 1.07103000

Ti 4.66007000 7.58132000 1.02650000

Ti 9.61555000 1.85140000 1.18997000

Ti 9.83011000 7.31393000 1.02789000

Ti 0.56219000 1.35134000 6.24449000

Ti 0.42995000 7.26139000 6.60454000

Ti 5.96171000 1.45459000 6.28490000

Ti 5.73503000 7.58627000 6.39420000

Ti 0.53095000 4.72694000 6.21810000

Ti 0.77287000 10.69977000 6.35388000

Ti 5.70717000 4.47955000 6.42531000

Ti 5.94602000 10.69281000 6.45379000

Ti 3.26218000 6.09639000 6.44724000

Ti 3.34021000 -0.11570000 6.51570000

Ti 8.68865000 6.04511000 6.21696000

Ti 8.64814000 -0.07028000 6.29363000

Ti 3.09534000 3.00038000 6.40875000

Ti 3.42674000 9.17960000 6.33499000

Ti 8.74063000 3.00727000 6.17929000

Ti 8.69362000 9.07747000 6.17189000

C 0.85597000 1.58313000 2.54491000

C 0.89655000 7.73755000 2.55394000

C 5.87754000 1.40529000 2.59243000

C 5.93434000 7.58134000 2.68304000

C 0.93269000 4.45452000 2.49774000

C 1.01352000 10.56600000 2.22031000

C 5.94869000 4.53616000 2.67315000

C 6.05249000 10.45004000 2.48586000

C 3.31667000 6.05095000 2.64703000

C 3.59259000 0.00909000 2.55469000

C 8.61043000 6.01796000 2.63217000

C 8.89024000 0.16924000 2.39711000

C 3.33800000 2.99164000 2.62681000

C 3.23174000 9.08365000 2.57775000

C 8.43677000 2.84400000 2.55656000

C 8.48083000 9.25182000 2.47733000

C 1.81449000 0.05257000 5.07422000

C 1.87251000 5.85708000 4.99399000

C 6.91529000 0.08870000 5.04292000

C 7.07195000 6.05106000 4.78299000

C 1.80407000 2.96598000 4.78084000

C 1.67186000 8.68207000 5.27675000

C 7.04952000 2.98365000 4.78984000

C 7.06680000 9.13575000 4.75049000

C 4.44483000 4.51439000 4.76920000

C 4.28671000 10.65713000 4.97033000

C 9.46839000 4.58270000 4.92924000

C 9.49761000 10.60360000 4.94638000

C 4.45829000 1.42626000 4.78318000

C 4.42516000 7.57449000 4.77168000

C 9.38536000 1.34535000 4.96016000

C 9.47648000 7.50053000 4.93869000

O -0.01243000 -0.02138000 0.22166000

O 0.04038000 6.05578000 0.15754000

O 5.02432000 0.00177000 -0.00173000

O 5.08489000 6.03039000 -0.05689000

O 0.07551000 3.00534000 0.10867000

O 0.04495000 9.04497000 0.06146000

O 5.21847000 2.82245000 0.17880000

O 4.93817000 9.20231000 -0.03185000

O 2.41601000 4.55598000 0.16149000

O 2.44724000 10.53825000 0.03814000

O 7.67187000 4.51649000 -0.01709000

O 7.69757000 10.57067000 0.12531000

O 2.55249000 1.57346000 0.06602000

O 2.41505000 7.52089000 0.13534000

O 7.92531000 1.57954000 0.19123000

O 7.73373000 7.70851000 0.02812000

O 10.34433000 -0.03068000 7.28154000

O 10.31646000 6.04488000 7.31193000

O 5.16230000 -0.04795000 7.20047000

O 5.30087000 6.05678000 7.47023000

O 10.35863000 3.02054000 7.28032000

O 10.30099000 9.08918000 7.30946000

O 5.16388000 2.85036000 7.35529000

O 5.33611000 9.15089000 7.47066000

O 2.72522000 4.55991000 7.49916000

O 2.48293000 10.56726000 7.30225000

O 7.98476000 4.51896000 7.27372000

O 7.81639000 10.54191000 7.16680000

O 2.66959000 1.43442000 7.47232000

O 2.75493000 7.71952000 7.44270000

O 8.02484000 1.54381000 7.30472000

O 7.94902000 7.56817000 7.27634000

H 5.66004000 1.62122000 10.42852000

H 5.24664000 5.43919000 13.35446000

H 6.66541000 5.28466000 15.10608000

H 5.33627000 3.76544000 11.69796000

H 7.03741000 1.95262000 12.21711000

O 6.60485000 1.84161000 10.22592000

C 6.34172000 5.61444000 13.22170000

O 6.88830000 6.00003000 14.45506000

C 7.11957000 2.57834000 11.30647000

C 6.43039000 3.94274000 11.57368000

O 6.99462000 4.43628000 12.78029000

H 4.93153000 6.16488000 10.91023000

O 5.91025000 7.90788000 12.65988000

C 6.57273000 6.75074000 12.21495000

H 6.34545000 3.68126000 9.05830000

C 6.03681000 6.31892000 10.84492000

H 8.19873000 2.75912000 11.11699000

C 6.66306000 4.97786000 10.44302000

O 6.04520000 4.58406000 9.26363000

H 6.41165000 8.68906000 12.30915000

H 7.67312000 6.92396000 12.15221000

H 7.75723000 5.11771000 10.28082000

H 5.60430000 7.95107000 9.87744000

O 6.33811000 7.28356000 9.86823000

&END COORD

&KIND Ti

ELEMENT Ti

BASIS_SET DZVP-MOLOPT-SR-GTH-q12

POTENTIAL GTH-PBE

&END KIND

&KIND C

ELEMENT C

BASIS_SET DZVP-MOLOPT-SR-GTH-q4

POTENTIAL GTH-PBE

&END KIND

&KIND O

ELEMENT O

BASIS_SET DZVP-MOLOPT-SR-GTH-q6

POTENTIAL GTH-PBE

&END KIND

&KIND H

ELEMENT H

BASIS_SET DZVP-MOLOPT-SR-GTH-q1

POTENTIAL GTH-PBE

&END KIND

&END SUBSYS

&DFT

BASIS_SET_FILE_NAME BASIS_MOLOPT

POTENTIAL_FILE_NAME POTENTIAL

# WFN_RESTART_FILE_NAME basis-glu-geo-RESTART.wfn

CHARGE 0 #Net charge

MULTIPLICITY 1 #Spin multiplicity

&QS

EPS_DEFAULT 1.0E-12 #Set all EPS_xxx to values such that the energy will be correct up to this value

&END QS

&POISSON

PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics

PSOLVER PERIODIC #The way to solve Poisson equation

&END POISSON

&XC

&XC_FUNCTIONAL PBE

&END XC_FUNCTIONAL

&VDW_POTENTIAL

POTENTIAL_TYPE PAIR_POTENTIAL

&PAIR_POTENTIAL

PARAMETER_FILE_NAME dftd3.dat

TYPE DFTD3(BJ)

REFERENCE_FUNCTIONAL PBE

#CALCULATE_C9_TERM T #Calculate C9-related three-body term, more accurate for large system

&END PAIR_POTENTIAL

&END VDW_POTENTIAL

&END XC

&MGRID

CUTOFF 400

REL_CUTOFF 55

&END MGRID

&SCF

MAX_SCF 128

EPS_SCF 1.0E-06 #Convergence threshold of density matrix of inner SCF

# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess

# IGNORE_CONVERGENCE_FAILURE #Continue calculation even if SCF not converged, works for version >= 2024.1

&DIAGONALIZATION

ALGORITHM STANDARD #Algorithm for diagonalization

&END DIAGONALIZATION

&MIXING #How to mix old and new density matrices

METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative

ALPHA 0.4 #Default. Mixing 40% of new density matrix with the old one

NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme

&END MIXING

&SMEAR

METHOD FERMI_DIRAC

ELECTRONIC_TEMPERATURE 300 #Electronic temperature of Fermi-Dirac smearing in K

&END SMEAR

ADDED_MOS 68 #Number of virtual MOs to solve

&PRINT

&RESTART #Note: Use "&RESTART OFF" can prevent generating .wfn file

BACKUP_COPIES 0 #Maximum number of backup copies of wfn file. 0 means never

&END RESTART

&END PRINT

&END SCF

&END DFT

&END FORCE_EVAL

&MOTION

&GEO_OPT

TYPE MINIMIZATION #Search for minimum

KEEP_SPACE_GROUP F #If T, then space group will be detected and preserved

OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS

&BFGS

TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom

# RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line

# RESTART_FILE_NAME to_be_specified

&END BFGS

MAX_ITER 500 #Maximum number of geometry optimization

MAX_DR 3E-3 #Maximum geometry change

RMS_DR 1.5E-3 #RMS geometry change

MAX_FORCE 4.5E-4 #Maximum force

RMS_FORCE 3E-4 #RMS force

&END GEO_OPT

&CONSTRAINT

&FIXED_ATOMS #Set atoms to be fixed

COMPONENTS_TO_FIX XYZ #Which fractional components will be fixed, can be X, Y, Z, XY, XZ, YZ, XYZ

LIST 1..112

&END FIXED_ATOMS

&END CONSTRAINT

&PRINT

&TRAJECTORY

FORMAT xyz

&END TRAJECTORY

&RESTART

BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never

&END RESTART

&END PRINT

&END MOTION