#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 Ti3C2O2-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
Electronic density on regular grids: -967.9999999921 0.0000000079
Core density on regular grids: 967.9999999996 -0.0000000004
Total charge density on r-space grids: 0.0000000074
Total charge density g-space grids: 0.0000000074
Overlap energy of the core charge distribution: 0.00000124248349
Self energy of the core charge distribution: -7232.80764914927295
Core Hamiltonian energy: 1904.03233839546715
Hartree energy: 2255.08187377507011
Exchange-correlation energy: -551.26440620177084
Dispersion energy: -0.77706326433993
Electronic entropic energy: -0.01063051714365
Fermi energy: -0.11820414978174
Total energy: -3625.74555993327112
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ SCF run NOT converged. To continue the calculation regardless, *
* | please set the keyword IGNORE_CONVERGENCE_FAILURE. *
* O/| *
* /| | *
* / \ qs_scf.F:605 *
*******************************************************************************