[CP2K-user] Incorrect spin moment of CeO2-x
ma...@gmail.com
ma455... at gmail.com
Mon Jul 12 10:11:05 UTC 2021
Hi,
I'm a beginner of cp2k v8.2.
I used cp2k to calculate CeO2 using OT method. The calculation speed is
amazing. Then I created one oxygen vacancy in bulk CeO2. I used LSD because
I was expecting two Ce3+ observed owing to the creation of oxygen vacancy.
However, based on the Mulliken population analysis, we can see that the
spin moments from the calculation are such a mess:
[image: Xnip2021-07-12_20-05-03.jpg]
Theoretically, there should only be two Ce3+ with a spin moment value of 1
in this structure. However, in the results, all the Ce and O atoms have
large spin moments which should be impossible. I'm wondering how could I
improve the accuracy of the spin moment results? And will the OT method
affect the accuracy of the spin moment calculation? Any help would be very
appreciated. Thanks!
Regards,
Hongyang
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#Generated by Multiwfn
&GLOBAL
PROJECT cp2k
PRINT_LEVEL MEDIUM
RUN_TYPE CELL_OPT
PREFERRED_DIAG_LIBRARY SL
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 16.22190000 0.00000000 0.00000000
B 0.00000000 16.22190000 0.00000000
C 0.00000000 0.00000000 16.22190000
PERIODIC XYZ #Direction of applied PBC (geometry aspect)
&END CELL
&COORD
Ce 0.00000000 0.00000000 0.00000000
O 1.35182500 1.35182500 1.35182500
O 1.35182500 4.05547500 4.05547500
O 4.05547500 1.35182500 4.05547500
O 4.05547500 4.05547500 1.35182500
O 4.05547500 4.05547500 4.05547500
O 4.05547500 1.35182500 1.35182500
O 1.35182500 4.05547500 1.35182500
O 1.35182500 1.35182500 4.05547500
Ce 5.40730000 2.70365000 2.70365000
Ce 2.70365000 5.40730000 2.70365000
Ce 2.70365000 2.70365000 0.00000000
Ce 0.00000000 0.00000000 5.40730000
O 1.35182500 1.35182500 6.75912500
O 1.35182500 4.05547500 9.46277500
O 4.05547500 1.35182500 9.46277500
O 4.05547500 4.05547500 6.75912500
O 4.05547500 4.05547500 9.46277500
O 4.05547500 1.35182500 6.75912500
O 1.35182500 4.05547500 6.75912500
O 1.35182500 1.35182500 9.46277500
Ce 5.40730000 2.70365000 8.11095000
Ce 2.70365000 5.40730000 8.11095000
Ce 2.70365000 2.70365000 5.40730000
Ce 0.00000000 0.00000000 10.81460000
O 1.35182500 1.35182500 12.16642500
O 1.35182500 4.05547500 14.87007500
O 4.05547500 1.35182500 14.87007500
O 4.05547500 4.05547500 12.16642500
O 4.05547500 4.05547500 14.87007500
O 4.05547500 1.35182500 12.16642500
O 1.35182500 4.05547500 12.16642500
O 1.35182500 1.35182500 14.87007500
Ce 5.40730000 2.70365000 13.51825000
Ce 2.70365000 5.40730000 13.51825000
Ce 2.70365000 2.70365000 10.81460000
Ce 0.00000000 5.40730000 0.00000000
O 1.35182500 6.75912500 1.35182500
O 1.35182500 9.46277500 4.05547500
O 4.05547500 6.75912500 4.05547500
O 4.05547500 9.46277500 1.35182500
O 4.05547500 9.46277500 4.05547500
O 4.05547500 6.75912500 1.35182500
O 1.35182500 9.46277500 1.35182500
O 1.35182500 6.75912500 4.05547500
Ce 5.40730000 8.11095000 2.70365000
Ce 2.70365000 10.81460000 2.70365000
Ce 2.70365000 8.11095000 0.00000000
Ce 0.00000000 5.40730000 5.40730000
O 1.35182500 6.75912500 6.75912500
O 1.35182500 9.46277500 9.46277500
O 4.05547500 6.75912500 9.46277500
O 4.05547500 9.46277500 6.75912500
O 4.05547500 9.46277500 9.46277500
O 4.05547500 6.75912500 6.75912500
O 1.35182500 9.46277500 6.75912500
O 1.35182500 6.75912500 9.46277500
Ce 5.40730000 8.11095000 8.11095000
Ce 2.70365000 10.81460000 8.11095000
Ce 2.70365000 8.11095000 5.40730000
Ce 0.00000000 5.40730000 10.81460000
O 1.35182500 6.75912500 12.16642500
O 1.35182500 9.46277500 14.87007500
O 4.05547500 6.75912500 14.87007500
O 4.05547500 9.46277500 12.16642500
O 4.05547500 6.75912500 12.16642500
O 1.35182500 9.46277500 12.16642500
O 1.35182500 6.75912500 14.87007500
Ce 5.40730000 8.11095000 13.51825000
Ce 2.70365000 10.81460000 13.51825000
Ce 2.70365000 8.11095000 10.81460000
Ce 0.00000000 10.81460000 0.00000000
O 1.35182500 12.16642500 1.35182500
O 1.35182500 14.87007500 4.05547500
O 4.05547500 12.16642500 4.05547500
O 4.05547500 14.87007500 1.35182500
O 4.05547500 14.87007500 4.05547500
O 4.05547500 12.16642500 1.35182500
O 1.35182500 14.87007500 1.35182500
O 1.35182500 12.16642500 4.05547500
Ce 5.40730000 13.51825000 2.70365000
Ce 2.70365000 16.22190000 2.70365000
Ce 2.70365000 13.51825000 0.00000000
Ce 0.00000000 10.81460000 5.40730000
O 1.35182500 12.16642500 6.75912500
O 1.35182500 14.87007500 9.46277500
O 4.05547500 12.16642500 9.46277500
O 4.05547500 14.87007500 6.75912500
O 4.05547500 14.87007500 9.46277500
O 4.05547500 12.16642500 6.75912500
O 1.35182500 14.87007500 6.75912500
O 1.35182500 12.16642500 9.46277500
Ce 5.40730000 13.51825000 8.11095000
Ce 2.70365000 16.22190000 8.11095000
Ce 2.70365000 13.51825000 5.40730000
Ce 0.00000000 10.81460000 10.81460000
O 1.35182500 12.16642500 12.16642500
O 1.35182500 14.87007500 14.87007500
O 4.05547500 12.16642500 14.87007500
O 4.05547500 14.87007500 12.16642500
O 4.05547500 14.87007500 14.87007500
O 4.05547500 12.16642500 12.16642500
O 1.35182500 14.87007500 12.16642500
O 1.35182500 12.16642500 14.87007500
Ce 5.40730000 13.51825000 13.51825000
Ce 2.70365000 16.22190000 13.51825000
Ce 2.70365000 13.51825000 10.81460000
Ce 5.40730000 0.00000000 0.00000000
O 6.75912500 1.35182500 1.35182500
O 6.75912500 4.05547500 4.05547500
O 9.46277500 1.35182500 4.05547500
O 9.46277500 4.05547500 1.35182500
O 9.46277500 4.05547500 4.05547500
O 9.46277500 1.35182500 1.35182500
O 6.75912500 4.05547500 1.35182500
O 6.75912500 1.35182500 4.05547500
Ce 10.81460000 2.70365000 2.70365000
Ce 8.11095000 5.40730000 2.70365000
Ce 8.11095000 2.70365000 0.00000000
Ce 5.40730000 0.00000000 5.40730000
O 6.75912500 1.35182500 6.75912500
O 6.75912500 4.05547500 9.46277500
O 9.46277500 1.35182500 9.46277500
O 9.46277500 4.05547500 6.75912500
O 9.46277500 4.05547500 9.46277500
O 9.46277500 1.35182500 6.75912500
O 6.75912500 4.05547500 6.75912500
O 6.75912500 1.35182500 9.46277500
Ce 10.81460000 2.70365000 8.11095000
Ce 8.11095000 5.40730000 8.11095000
Ce 8.11095000 2.70365000 5.40730000
Ce 5.40730000 0.00000000 10.81460000
O 6.75912500 1.35182500 12.16642500
O 6.75912500 4.05547500 14.87007500
O 9.46277500 1.35182500 14.87007500
O 9.46277500 4.05547500 12.16642500
O 9.46277500 4.05547500 14.87007500
O 9.46277500 1.35182500 12.16642500
O 6.75912500 4.05547500 12.16642500
O 6.75912500 1.35182500 14.87007500
Ce 10.81460000 2.70365000 13.51825000
Ce 8.11095000 5.40730000 13.51825000
Ce 8.11095000 2.70365000 10.81460000
Ce 5.40730000 5.40730000 0.00000000
O 6.75912500 6.75912500 1.35182500
O 6.75912500 9.46277500 4.05547500
O 9.46277500 6.75912500 4.05547500
O 9.46277500 9.46277500 1.35182500
O 9.46277500 9.46277500 4.05547500
O 9.46277500 6.75912500 1.35182500
O 6.75912500 9.46277500 1.35182500
O 6.75912500 6.75912500 4.05547500
Ce 10.81460000 8.11095000 2.70365000
Ce 8.11095000 10.81460000 2.70365000
Ce 8.11095000 8.11095000 0.00000000
Ce 5.40730000 5.40730000 5.40730000
O 6.75912500 6.75912500 6.75912500
O 6.75912500 9.46277500 9.46277500
O 9.46277500 6.75912500 9.46277500
O 9.46277500 9.46277500 6.75912500
O 9.46277500 9.46277500 9.46277500
O 9.46277500 6.75912500 6.75912500
O 6.75912500 9.46277500 6.75912500
O 6.75912500 6.75912500 9.46277500
Ce 10.81460000 8.11095000 8.11095000
Ce 8.11095000 10.81460000 8.11095000
Ce 8.11095000 8.11095000 5.40730000
Ce 5.40730000 5.40730000 10.81460000
O 6.75912500 6.75912500 12.16642500
O 6.75912500 9.46277500 14.87007500
O 9.46277500 6.75912500 14.87007500
O 9.46277500 9.46277500 12.16642500
O 9.46277500 9.46277500 14.87007500
O 9.46277500 6.75912500 12.16642500
O 6.75912500 9.46277500 12.16642500
O 6.75912500 6.75912500 14.87007500
Ce 10.81460000 8.11095000 13.51825000
Ce 8.11095000 10.81460000 13.51825000
Ce 8.11095000 8.11095000 10.81460000
Ce 5.40730000 10.81460000 0.00000000
O 6.75912500 12.16642500 1.35182500
O 6.75912500 14.87007500 4.05547500
O 9.46277500 12.16642500 4.05547500
O 9.46277500 14.87007500 1.35182500
O 9.46277500 14.87007500 4.05547500
O 9.46277500 12.16642500 1.35182500
O 6.75912500 14.87007500 1.35182500
O 6.75912500 12.16642500 4.05547500
Ce 10.81460000 13.51825000 2.70365000
Ce 8.11095000 16.22190000 2.70365000
Ce 8.11095000 13.51825000 0.00000000
Ce 5.40730000 10.81460000 5.40730000
O 6.75912500 12.16642500 6.75912500
O 6.75912500 14.87007500 9.46277500
O 9.46277500 12.16642500 9.46277500
O 9.46277500 14.87007500 6.75912500
O 9.46277500 14.87007500 9.46277500
O 9.46277500 12.16642500 6.75912500
O 6.75912500 14.87007500 6.75912500
O 6.75912500 12.16642500 9.46277500
Ce 10.81460000 13.51825000 8.11095000
Ce 8.11095000 16.22190000 8.11095000
Ce 8.11095000 13.51825000 5.40730000
Ce 5.40730000 10.81460000 10.81460000
O 6.75912500 12.16642500 12.16642500
O 6.75912500 14.87007500 14.87007500
O 9.46277500 12.16642500 14.87007500
O 9.46277500 14.87007500 12.16642500
O 9.46277500 14.87007500 14.87007500
O 9.46277500 12.16642500 12.16642500
O 6.75912500 14.87007500 12.16642500
O 6.75912500 12.16642500 14.87007500
Ce 10.81460000 13.51825000 13.51825000
Ce 8.11095000 16.22190000 13.51825000
Ce 8.11095000 13.51825000 10.81460000
Ce 10.81460000 0.00000000 0.00000000
O 12.16642500 1.35182500 1.35182500
O 12.16642500 4.05547500 4.05547500
O 14.87007500 1.35182500 4.05547500
O 14.87007500 4.05547500 1.35182500
O 14.87007500 4.05547500 4.05547500
O 14.87007500 1.35182500 1.35182500
O 12.16642500 4.05547500 1.35182500
O 12.16642500 1.35182500 4.05547500
Ce 16.22190000 2.70365000 2.70365000
Ce 13.51825000 5.40730000 2.70365000
Ce 13.51825000 2.70365000 0.00000000
Ce 10.81460000 0.00000000 5.40730000
O 12.16642500 1.35182500 6.75912500
O 12.16642500 4.05547500 9.46277500
O 14.87007500 1.35182500 9.46277500
O 14.87007500 4.05547500 6.75912500
O 14.87007500 4.05547500 9.46277500
O 14.87007500 1.35182500 6.75912500
O 12.16642500 4.05547500 6.75912500
O 12.16642500 1.35182500 9.46277500
Ce 16.22190000 2.70365000 8.11095000
Ce 13.51825000 5.40730000 8.11095000
Ce 13.51825000 2.70365000 5.40730000
Ce 10.81460000 0.00000000 10.81460000
O 12.16642500 1.35182500 12.16642500
O 12.16642500 4.05547500 14.87007500
O 14.87007500 1.35182500 14.87007500
O 14.87007500 4.05547500 12.16642500
O 14.87007500 4.05547500 14.87007500
O 14.87007500 1.35182500 12.16642500
O 12.16642500 4.05547500 12.16642500
O 12.16642500 1.35182500 14.87007500
Ce 16.22190000 2.70365000 13.51825000
Ce 13.51825000 5.40730000 13.51825000
Ce 13.51825000 2.70365000 10.81460000
Ce 10.81460000 5.40730000 0.00000000
O 12.16642500 6.75912500 1.35182500
O 12.16642500 9.46277500 4.05547500
O 14.87007500 6.75912500 4.05547500
O 14.87007500 9.46277500 1.35182500
O 14.87007500 9.46277500 4.05547500
O 14.87007500 6.75912500 1.35182500
O 12.16642500 9.46277500 1.35182500
O 12.16642500 6.75912500 4.05547500
Ce 16.22190000 8.11095000 2.70365000
Ce 13.51825000 10.81460000 2.70365000
Ce 13.51825000 8.11095000 0.00000000
Ce 10.81460000 5.40730000 5.40730000
O 12.16642500 6.75912500 6.75912500
O 12.16642500 9.46277500 9.46277500
O 14.87007500 6.75912500 9.46277500
O 14.87007500 9.46277500 6.75912500
O 14.87007500 9.46277500 9.46277500
O 14.87007500 6.75912500 6.75912500
O 12.16642500 9.46277500 6.75912500
O 12.16642500 6.75912500 9.46277500
Ce 16.22190000 8.11095000 8.11095000
Ce 13.51825000 10.81460000 8.11095000
Ce 13.51825000 8.11095000 5.40730000
Ce 10.81460000 5.40730000 10.81460000
O 12.16642500 6.75912500 12.16642500
O 12.16642500 9.46277500 14.87007500
O 14.87007500 6.75912500 14.87007500
O 14.87007500 9.46277500 12.16642500
O 14.87007500 9.46277500 14.87007500
O 14.87007500 6.75912500 12.16642500
O 12.16642500 9.46277500 12.16642500
O 12.16642500 6.75912500 14.87007500
Ce 16.22190000 8.11095000 13.51825000
Ce 13.51825000 10.81460000 13.51825000
Ce 13.51825000 8.11095000 10.81460000
Ce 10.81460000 10.81460000 0.00000000
O 12.16642500 12.16642500 1.35182500
O 12.16642500 14.87007500 4.05547500
O 14.87007500 12.16642500 4.05547500
O 14.87007500 14.87007500 1.35182500
O 14.87007500 14.87007500 4.05547500
O 14.87007500 12.16642500 1.35182500
O 12.16642500 14.87007500 1.35182500
O 12.16642500 12.16642500 4.05547500
Ce 16.22190000 13.51825000 2.70365000
Ce 13.51825000 16.22190000 2.70365000
Ce 13.51825000 13.51825000 0.00000000
Ce 10.81460000 10.81460000 5.40730000
O 12.16642500 12.16642500 6.75912500
O 12.16642500 14.87007500 9.46277500
O 14.87007500 12.16642500 9.46277500
O 14.87007500 14.87007500 6.75912500
O 14.87007500 14.87007500 9.46277500
O 14.87007500 12.16642500 6.75912500
O 12.16642500 14.87007500 6.75912500
O 12.16642500 12.16642500 9.46277500
Ce 16.22190000 13.51825000 8.11095000
Ce 13.51825000 16.22190000 8.11095000
Ce 13.51825000 13.51825000 5.40730000
Ce 10.81460000 10.81460000 10.81460000
O 12.16642500 12.16642500 12.16642500
O 12.16642500 14.87007500 14.87007500
O 14.87007500 12.16642500 14.87007500
O 14.87007500 14.87007500 12.16642500
O 14.87007500 14.87007500 14.87007500
O 14.87007500 12.16642500 12.16642500
O 12.16642500 14.87007500 12.16642500
O 12.16642500 12.16642500 14.87007500
Ce 16.22190000 13.51825000 13.51825000
Ce 13.51825000 16.22190000 13.51825000
Ce 13.51825000 13.51825000 10.81460000
&END COORD
&KIND Ce
ELEMENT Ce
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND O
ELEMENT O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME cp2k-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 3 #Spin multiplicity
LSD
&QS
EPS_DEFAULT 1E-14 #This is default. 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
&END XC
&MGRID
CUTOFF 500
REL_CUTOFF 60
&END MGRID
&SCF
MAX_SCF 20
EPS_SCF 1.0E-05 #Convergence threshold of density matrix during SCF
SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
#&DIAGONALIZATION
# ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems
#&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
&OT
PRECONDITIONER FULL_SINGLE_INVERSE #FULL_SINGLE_INVERSE is also worth to try. FULL_ALL is better but quite expensive for large system
MINIMIZER DIIS #CG is worth to consider in difficult cases
LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very expensive
&END OT
&OUTER_SCF
MAX_SCF 20 #Maximum number of steps of outer SCF
EPS_SCF 1.0E-05 #Convergence threshold of outer SCF
&END OUTER_SCF
&PRINT
&RESTART #Use "&RESTART OFF" can prevent generating wfn file
BACKUP_COPIES 0 #Maximum number of backup copies of wfn file
&END RESTART
&END PRINT
&END SCF
&PRINT
&E_DENSITY_CUBE
&END E_DENSITY_CUBE
&END PRINT
&END DFT
STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL
&MOTION
&CELL_OPT
MAX_ITER 250 #Maximum number of geometry optimization
EXTERNAL_PRESSURE 1.01325 #External pressure for cell optimization (bar)
CONSTRAINT NONE #Can be e.g. Z, XY to fix corresponding cell length
KEEP_ANGLES F #If T, then cell angles will be kepted
KEEP_SYMMETRY F #If T, crystal symmetry will be kepted, and symmetry should be specified in &CELL
TYPE DIRECT_CELL_OPT #Geometry and cell are optimized at the same time. Can also be GEO_OPT, MD
#The following thresholds of optimization convergence are the default ones
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
PRESSURE_TOLERANCE 100 #Pressure tolerance (w.r.t EXTERNAL_PRESSURE)
OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
&BFGS
TRUST_RADIUS 1.0 #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
&END CELL_OPT
&PRINT
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file
&END RESTART
&RESTART_HISTORY
&EACH
CELL_OPT 0 #How often a history .restart file is generated, 0 means never
&END EACH
&END RESTART_HISTORY
&END PRINT
&END MOTION
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JOBID| JOBFS 25455397.gadi-pbs
DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 96
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-07-12 18:01:23.907
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-2559.gadi.nci.org
** **** ****** PROGRAM STARTED BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 282138
**** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/cp2k_exercise/ce
o2
CP2K| version string: CP2K version 9.0 (Development Version)
CP2K| source code revision number: git:6ba799a
CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack xsmm
CP2K| max_contr=4 plumed2 spglib mkl check_diag libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Jun 25 13:53:16 AEST 2021
CP2K| Program compiled on gadi-cpu-clx-1502.gadi.nci.org.au
CP2K| Program compiled for Linux-x86-64-intel-nci
CP2K| Data directory path /home/561/hm1876/cp2k/data
CP2K| Input file name cp2k.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name cp2k
GLOBAL| Run type CELL_OPT
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 96
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
GLOBAL| CPUID 1003
GLOBAL| Compiled for CPUID 1002
*** HINT in environment.F:872 :: The compiler target flags (x86_avx2) ***
*** used to build this binary cannot exploit all extensions of this CPU ***
*** model (x86_avx512). Consider compiler target flags as part of FCFLAGS ***
*** and CFLAGS (ARCH file). ***
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197733708 197733308 197733708 197733508
MEMORY| MemFree 136999708 136999708 165988628 151494168
MEMORY| Buffers 4 4 172 88
MEMORY| Cached 38921484 12832316 38921484 25876900
MEMORY| Slab 6831584 3908836 6831584 5370210
MEMORY| SReclaimable 462496 462496 611668 537082
MEMORY| MemLikelyFree 176383692 176383692 179432784 177908238
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 4268.793628
CELL_TOP| Vector a [angstrom 16.222 0.000 0.000 |a| = 16.221900
CELL_TOP| Vector b [angstrom 0.000 16.222 0.000 |b| = 16.221900
CELL_TOP| Vector c [angstrom 0.000 0.000 16.222 |c| = 16.221900
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 4268.793628
CELL| Vector a [angstrom]: 16.222 0.000 0.000 |a| = 16.221900
CELL| Vector b [angstrom]: 0.000 16.222 0.000 |b| = 16.221900
CELL| Vector c [angstrom]: 0.000 0.000 16.222 |c| = 16.221900
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 4268.793628
CELL_REF| Vector a [angstrom 16.222 0.000 0.000 |a| = 16.221900
CELL_REF| Vector b [angstrom 0.000 16.222 0.000 |b| = 16.221900
CELL_REF| Vector c [angstrom 0.000 0.000 16.222 |c| = 16.221900
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
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** **
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** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2021) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 3
DFT| Number of spin states 2
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 250.0
QS| Multi grid cutoff [a.u.]: 1) grid level 250.0
QS| 2) grid level 83.3
QS| 3) grid level 27.8
QS| 4) grid level 9.3
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-07
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-16
QS| eps_rho_gspace: 1.0E-14
QS| eps_rho_rspace: 1.0E-14
QS| eps_gvg_rspace: 1.0E-07
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-09
ATOMIC KIND INFORMATION
1. Atomic kind: Ce Number of atoms: 108
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 10
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 56
Number of spherical basis functions: 42
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 4.348053 -0.088983
2.579081 0.088430
1.538395 0.326190
0.707649 -0.327694
0.300255 -0.199260
0.110701 0.042721
0.038124 -0.028680
1 2 3s 4.348053 0.026521
2.579081 -0.047510
1.538395 0.026878
0.707649 -0.054418
0.300255 -0.038705
0.110701 0.068004
0.038124 0.041276
1 3 4s 4.348053 0.098270
2.579081 -0.740541
1.538395 1.662001
0.707649 -0.318153
0.300255 0.001987
0.110701 -0.197451
0.038124 0.054779
1 4 3px 4.348053 0.177118
2.579081 -0.350453
1.538395 -0.545741
0.707649 0.612831
0.300255 0.199718
0.110701 -0.005420
0.038124 -0.004971
1 4 3py 4.348053 0.177118
2.579081 -0.350453
1.538395 -0.545741
0.707649 0.612831
0.300255 0.199718
0.110701 -0.005420
0.038124 -0.004971
1 4 3pz 4.348053 0.177118
2.579081 -0.350453
1.538395 -0.545741
0.707649 0.612831
0.300255 0.199718
0.110701 -0.005420
0.038124 -0.004971
1 5 4px 4.348053 0.119748
2.579081 -0.188362
1.538395 -0.023081
0.707649 -0.012292
0.300255 0.065933
0.110701 0.042270
0.038124 0.011616
1 5 4py 4.348053 0.119748
2.579081 -0.188362
1.538395 -0.023081
0.707649 -0.012292
0.300255 0.065933
0.110701 0.042270
0.038124 0.011616
1 5 4pz 4.348053 0.119748
2.579081 -0.188362
1.538395 -0.023081
0.707649 -0.012292
0.300255 0.065933
0.110701 0.042270
0.038124 0.011616
1 6 4dx2 4.348053 0.042996
2.579081 -0.077843
1.538395 -0.240121
0.707649 0.262777
0.300255 0.112982
0.110701 0.011711
0.038124 0.000029
1 6 4dxy 4.348053 0.074471
2.579081 -0.134828
1.538395 -0.415903
0.707649 0.455143
0.300255 0.195691
0.110701 0.020283
0.038124 0.000051
1 6 4dxz 4.348053 0.074471
2.579081 -0.134828
1.538395 -0.415903
0.707649 0.455143
0.300255 0.195691
0.110701 0.020283
0.038124 0.000051
1 6 4dy2 4.348053 0.042996
2.579081 -0.077843
1.538395 -0.240121
0.707649 0.262777
0.300255 0.112982
0.110701 0.011711
0.038124 0.000029
1 6 4dyz 4.348053 0.074471
2.579081 -0.134828
1.538395 -0.415903
0.707649 0.455143
0.300255 0.195691
0.110701 0.020283
0.038124 0.000051
1 6 4dz2 4.348053 0.042996
2.579081 -0.077843
1.538395 -0.240121
0.707649 0.262777
0.300255 0.112982
0.110701 0.011711
0.038124 0.000029
1 7 5dx2 4.348053 -0.175391
2.579081 0.267122
1.538395 -0.444238
0.707649 0.353158
0.300255 0.027729
0.110701 -0.020700
0.038124 -0.003063
1 7 5dxy 4.348053 -0.303786
2.579081 0.462670
1.538395 -0.769443
0.707649 0.611687
0.300255 0.048028
0.110701 -0.035853
0.038124 -0.005305
1 7 5dxz 4.348053 -0.303786
2.579081 0.462670
1.538395 -0.769443
0.707649 0.611687
0.300255 0.048028
0.110701 -0.035853
0.038124 -0.005305
1 7 5dy2 4.348053 -0.175391
2.579081 0.267122
1.538395 -0.444238
0.707649 0.353158
0.300255 0.027729
0.110701 -0.020700
0.038124 -0.003063
1 7 5dyz 4.348053 -0.303786
2.579081 0.462670
1.538395 -0.769443
0.707649 0.611687
0.300255 0.048028
0.110701 -0.035853
0.038124 -0.005305
1 7 5dz2 4.348053 -0.175391
2.579081 0.267122
1.538395 -0.444238
0.707649 0.353158
0.300255 0.027729
0.110701 -0.020700
0.038124 -0.003063
1 8 5fx3 4.348053 -15.522128
2.579081 -2.954219
1.538395 -1.248421
0.707649 -0.078964
0.300255 0.026576
0.110701 0.002892
0.038124 0.000098
1 8 5fx2y 4.348053 -34.708534
2.579081 -6.605834
1.538395 -2.791555
0.707649 -0.176570
0.300255 0.059425
0.110701 0.006467
0.038124 0.000219
1 8 5fx2z 4.348053 -34.708534
2.579081 -6.605834
1.538395 -2.791555
0.707649 -0.176570
0.300255 0.059425
0.110701 0.006467
0.038124 0.000219
1 8 5fxy2 4.348053 -34.708534
2.579081 -6.605834
1.538395 -2.791555
0.707649 -0.176570
0.300255 0.059425
0.110701 0.006467
0.038124 0.000219
1 8 5fxyz 4.348053 -60.116944
2.579081 -11.441640
1.538395 -4.835115
0.707649 -0.305828
0.300255 0.102928
0.110701 0.011202
0.038124 0.000379
1 8 5fxz2 4.348053 -34.708534
2.579081 -6.605834
1.538395 -2.791555
0.707649 -0.176570
0.300255 0.059425
0.110701 0.006467
0.038124 0.000219
1 8 5fy3 4.348053 -15.522128
2.579081 -2.954219
1.538395 -1.248421
0.707649 -0.078964
0.300255 0.026576
0.110701 0.002892
0.038124 0.000098
1 8 5fy2z 4.348053 -34.708534
2.579081 -6.605834
1.538395 -2.791555
0.707649 -0.176570
0.300255 0.059425
0.110701 0.006467
0.038124 0.000219
1 8 5fyz2 4.348053 -34.708534
2.579081 -6.605834
1.538395 -2.791555
0.707649 -0.176570
0.300255 0.059425
0.110701 0.006467
0.038124 0.000219
1 8 5fz3 4.348053 -15.522128
2.579081 -2.954219
1.538395 -1.248421
0.707649 -0.078964
0.300255 0.026576
0.110701 0.002892
0.038124 0.000098
1 9 6fx3 4.348053 -8.959238
2.579081 -1.486569
1.538395 -0.545278
0.707649 -0.186545
0.300255 -0.038625
0.110701 -0.002919
0.038124 -0.000071
1 9 6fx2y 4.348053 -20.033465
2.579081 -3.324070
1.538395 -1.219279
0.707649 -0.417128
0.300255 -0.086367
0.110701 -0.006528
0.038124 -0.000158
1 9 6fx2z 4.348053 -20.033465
2.579081 -3.324070
1.538395 -1.219279
0.707649 -0.417128
0.300255 -0.086367
0.110701 -0.006528
0.038124 -0.000158
1 9 6fxy2 4.348053 -20.033465
2.579081 -3.324070
1.538395 -1.219279
0.707649 -0.417128
0.300255 -0.086367
0.110701 -0.006528
0.038124 -0.000158
1 9 6fxyz 4.348053 -34.698980
2.579081 -5.757458
1.538395 -2.111854
0.707649 -0.722487
0.300255 -0.149593
0.110701 -0.011307
0.038124 -0.000274
1 9 6fxz2 4.348053 -20.033465
2.579081 -3.324070
1.538395 -1.219279
0.707649 -0.417128
0.300255 -0.086367
0.110701 -0.006528
0.038124 -0.000158
1 9 6fy3 4.348053 -8.959238
2.579081 -1.486569
1.538395 -0.545278
0.707649 -0.186545
0.300255 -0.038625
0.110701 -0.002919
0.038124 -0.000071
1 9 6fy2z 4.348053 -20.033465
2.579081 -3.324070
1.538395 -1.219279
0.707649 -0.417128
0.300255 -0.086367
0.110701 -0.006528
0.038124 -0.000158
1 9 6fyz2 4.348053 -20.033465
2.579081 -3.324070
1.538395 -1.219279
0.707649 -0.417128
0.300255 -0.086367
0.110701 -0.006528
0.038124 -0.000158
1 9 6fz3 4.348053 -8.959238
2.579081 -1.486569
1.538395 -0.545278
0.707649 -0.186545
0.300255 -0.038625
0.110701 -0.002919
0.038124 -0.000071
1 10 6gx4 4.348053 -0.226949
2.579081 0.161253
1.538395 -0.167723
0.707649 0.132698
0.300255 0.020251
0.110701 0.001089
0.038124 0.000017
1 10 6gx3y 4.348053 -0.600450
2.579081 0.426635
1.538395 -0.443754
0.707649 0.351086
0.300255 0.053578
0.110701 0.002881
0.038124 0.000045
1 10 6gx3z 4.348053 -0.600450
2.579081 0.426635
1.538395 -0.443754
0.707649 0.351086
0.300255 0.053578
0.110701 0.002881
0.038124 0.000045
1 10 6gx2y2 4.348053 -0.775178
2.579081 0.550784
1.538395 -0.572884
0.707649 0.453250
0.300255 0.069169
0.110701 0.003720
0.038124 0.000058
1 10 6gx2yz 4.348053 -1.342648
2.579081 0.953985
1.538395 -0.992265
0.707649 0.785052
0.300255 0.119804
0.110701 0.006443
0.038124 0.000101
1 10 6gx2z2 4.348053 -0.775178
2.579081 0.550784
1.538395 -0.572884
0.707649 0.453250
0.300255 0.069169
0.110701 0.003720
0.038124 0.000058
1 10 6gxy3 4.348053 -0.600450
2.579081 0.426635
1.538395 -0.443754
0.707649 0.351086
0.300255 0.053578
0.110701 0.002881
0.038124 0.000045
1 10 6gxy2z 4.348053 -1.342648
2.579081 0.953985
1.538395 -0.992265
0.707649 0.785052
0.300255 0.119804
0.110701 0.006443
0.038124 0.000101
1 10 6gxyz2 4.348053 -1.342648
2.579081 0.953985
1.538395 -0.992265
0.707649 0.785052
0.300255 0.119804
0.110701 0.006443
0.038124 0.000101
1 10 6gxz3 4.348053 -0.600450
2.579081 0.426635
1.538395 -0.443754
0.707649 0.351086
0.300255 0.053578
0.110701 0.002881
0.038124 0.000045
1 10 6gy4 4.348053 -0.226949
2.579081 0.161253
1.538395 -0.167723
0.707649 0.132698
0.300255 0.020251
0.110701 0.001089
0.038124 0.000017
1 10 6gy3z 4.348053 -0.600450
2.579081 0.426635
1.538395 -0.443754
0.707649 0.351086
0.300255 0.053578
0.110701 0.002881
0.038124 0.000045
1 10 6gy2z2 4.348053 -0.775178
2.579081 0.550784
1.538395 -0.572884
0.707649 0.453250
0.300255 0.069169
0.110701 0.003720
0.038124 0.000058
1 10 6gyz3 4.348053 -0.600450
2.579081 0.426635
1.538395 -0.443754
0.707649 0.351086
0.300255 0.053578
0.110701 0.002881
0.038124 0.000045
1 10 6gz4 4.348053 -0.226949
2.579081 0.161253
1.538395 -0.167723
0.707649 0.132698
0.300255 0.020251
0.110701 0.001089
0.038124 0.000017
Atomic covalent radius [Angstrom]: 1.650
Atomic van der Waals radius [Angstrom]: 2.180
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 1.815439
Electronic configuration (s p d ...): 4 6 1 1
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.524800 18.463133 -0.359285
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.528993 -0.469456 1.685199
1.685199 -2.175583
1 0.477587 -0.859153 1.498932
1.498932 -1.773560
2 0.659093 0.107420
3 0.301866 -17.667353
2. Atomic kind: O Number of atoms: 215
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 323
- Shell sets: 323
- Shells: 2155
- Primitive Cartesian functions: 1831
- Cartesian basis functions: 9058
- Spherical basis functions: 7331
Maximum angular momentum of- Orbital basis functions: 4
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 3
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Ce 58 0.000000 0.000000 0.000000 12.0000 140.1160
2 2 O 8 1.351825 1.351825 1.351825 6.0000 15.9994
3 2 O 8 1.351825 4.055475 4.055475 6.0000 15.9994
4 2 O 8 4.055475 1.351825 4.055475 6.0000 15.9994
5 2 O 8 4.055475 4.055475 1.351825 6.0000 15.9994
6 2 O 8 4.055475 4.055475 4.055475 6.0000 15.9994
7 2 O 8 4.055475 1.351825 1.351825 6.0000 15.9994
8 2 O 8 1.351825 4.055475 1.351825 6.0000 15.9994
9 2 O 8 1.351825 1.351825 4.055475 6.0000 15.9994
10 1 Ce 58 5.407300 2.703650 2.703650 12.0000 140.1160
11 1 Ce 58 2.703650 5.407300 2.703650 12.0000 140.1160
12 1 Ce 58 2.703650 2.703650 0.000000 12.0000 140.1160
13 1 Ce 58 0.000000 0.000000 5.407300 12.0000 140.1160
14 2 O 8 1.351825 1.351825 6.759125 6.0000 15.9994
15 2 O 8 1.351825 4.055475 9.462775 6.0000 15.9994
16 2 O 8 4.055475 1.351825 9.462775 6.0000 15.9994
17 2 O 8 4.055475 4.055475 6.759125 6.0000 15.9994
18 2 O 8 4.055475 4.055475 9.462775 6.0000 15.9994
19 2 O 8 4.055475 1.351825 6.759125 6.0000 15.9994
20 2 O 8 1.351825 4.055475 6.759125 6.0000 15.9994
21 2 O 8 1.351825 1.351825 9.462775 6.0000 15.9994
22 1 Ce 58 5.407300 2.703650 8.110950 12.0000 140.1160
23 1 Ce 58 2.703650 5.407300 8.110950 12.0000 140.1160
24 1 Ce 58 2.703650 2.703650 5.407300 12.0000 140.1160
25 1 Ce 58 0.000000 0.000000 10.814600 12.0000 140.1160
26 2 O 8 1.351825 1.351825 12.166425 6.0000 15.9994
27 2 O 8 1.351825 4.055475 14.870075 6.0000 15.9994
28 2 O 8 4.055475 1.351825 14.870075 6.0000 15.9994
29 2 O 8 4.055475 4.055475 12.166425 6.0000 15.9994
30 2 O 8 4.055475 4.055475 14.870075 6.0000 15.9994
31 2 O 8 4.055475 1.351825 12.166425 6.0000 15.9994
32 2 O 8 1.351825 4.055475 12.166425 6.0000 15.9994
33 2 O 8 1.351825 1.351825 14.870075 6.0000 15.9994
34 1 Ce 58 5.407300 2.703650 13.518250 12.0000 140.1160
35 1 Ce 58 2.703650 5.407300 13.518250 12.0000 140.1160
36 1 Ce 58 2.703650 2.703650 10.814600 12.0000 140.1160
37 1 Ce 58 0.000000 5.407300 0.000000 12.0000 140.1160
38 2 O 8 1.351825 6.759125 1.351825 6.0000 15.9994
39 2 O 8 1.351825 9.462775 4.055475 6.0000 15.9994
40 2 O 8 4.055475 6.759125 4.055475 6.0000 15.9994
41 2 O 8 4.055475 9.462775 1.351825 6.0000 15.9994
42 2 O 8 4.055475 9.462775 4.055475 6.0000 15.9994
43 2 O 8 4.055475 6.759125 1.351825 6.0000 15.9994
44 2 O 8 1.351825 9.462775 1.351825 6.0000 15.9994
45 2 O 8 1.351825 6.759125 4.055475 6.0000 15.9994
46 1 Ce 58 5.407300 8.110950 2.703650 12.0000 140.1160
47 1 Ce 58 2.703650 10.814600 2.703650 12.0000 140.1160
48 1 Ce 58 2.703650 8.110950 0.000000 12.0000 140.1160
49 1 Ce 58 0.000000 5.407300 5.407300 12.0000 140.1160
50 2 O 8 1.351825 6.759125 6.759125 6.0000 15.9994
51 2 O 8 1.351825 9.462775 9.462775 6.0000 15.9994
52 2 O 8 4.055475 6.759125 9.462775 6.0000 15.9994
53 2 O 8 4.055475 9.462775 6.759125 6.0000 15.9994
54 2 O 8 4.055475 9.462775 9.462775 6.0000 15.9994
55 2 O 8 4.055475 6.759125 6.759125 6.0000 15.9994
56 2 O 8 1.351825 9.462775 6.759125 6.0000 15.9994
57 2 O 8 1.351825 6.759125 9.462775 6.0000 15.9994
58 1 Ce 58 5.407300 8.110950 8.110950 12.0000 140.1160
59 1 Ce 58 2.703650 10.814600 8.110950 12.0000 140.1160
60 1 Ce 58 2.703650 8.110950 5.407300 12.0000 140.1160
61 1 Ce 58 0.000000 5.407300 10.814600 12.0000 140.1160
62 2 O 8 1.351825 6.759125 12.166425 6.0000 15.9994
63 2 O 8 1.351825 9.462775 14.870075 6.0000 15.9994
64 2 O 8 4.055475 6.759125 14.870075 6.0000 15.9994
65 2 O 8 4.055475 9.462775 12.166425 6.0000 15.9994
66 2 O 8 4.055475 6.759125 12.166425 6.0000 15.9994
67 2 O 8 1.351825 9.462775 12.166425 6.0000 15.9994
68 2 O 8 1.351825 6.759125 14.870075 6.0000 15.9994
69 1 Ce 58 5.407300 8.110950 13.518250 12.0000 140.1160
70 1 Ce 58 2.703650 10.814600 13.518250 12.0000 140.1160
71 1 Ce 58 2.703650 8.110950 10.814600 12.0000 140.1160
72 1 Ce 58 0.000000 10.814600 0.000000 12.0000 140.1160
73 2 O 8 1.351825 12.166425 1.351825 6.0000 15.9994
74 2 O 8 1.351825 14.870075 4.055475 6.0000 15.9994
75 2 O 8 4.055475 12.166425 4.055475 6.0000 15.9994
76 2 O 8 4.055475 14.870075 1.351825 6.0000 15.9994
77 2 O 8 4.055475 14.870075 4.055475 6.0000 15.9994
78 2 O 8 4.055475 12.166425 1.351825 6.0000 15.9994
79 2 O 8 1.351825 14.870075 1.351825 6.0000 15.9994
80 2 O 8 1.351825 12.166425 4.055475 6.0000 15.9994
81 1 Ce 58 5.407300 13.518250 2.703650 12.0000 140.1160
82 1 Ce 58 2.703650 16.221900 2.703650 12.0000 140.1160
83 1 Ce 58 2.703650 13.518250 0.000000 12.0000 140.1160
84 1 Ce 58 0.000000 10.814600 5.407300 12.0000 140.1160
85 2 O 8 1.351825 12.166425 6.759125 6.0000 15.9994
86 2 O 8 1.351825 14.870075 9.462775 6.0000 15.9994
87 2 O 8 4.055475 12.166425 9.462775 6.0000 15.9994
88 2 O 8 4.055475 14.870075 6.759125 6.0000 15.9994
89 2 O 8 4.055475 14.870075 9.462775 6.0000 15.9994
90 2 O 8 4.055475 12.166425 6.759125 6.0000 15.9994
91 2 O 8 1.351825 14.870075 6.759125 6.0000 15.9994
92 2 O 8 1.351825 12.166425 9.462775 6.0000 15.9994
93 1 Ce 58 5.407300 13.518250 8.110950 12.0000 140.1160
94 1 Ce 58 2.703650 16.221900 8.110950 12.0000 140.1160
95 1 Ce 58 2.703650 13.518250 5.407300 12.0000 140.1160
96 1 Ce 58 0.000000 10.814600 10.814600 12.0000 140.1160
97 2 O 8 1.351825 12.166425 12.166425 6.0000 15.9994
98 2 O 8 1.351825 14.870075 14.870075 6.0000 15.9994
99 2 O 8 4.055475 12.166425 14.870075 6.0000 15.9994
100 2 O 8 4.055475 14.870075 12.166425 6.0000 15.9994
101 2 O 8 4.055475 14.870075 14.870075 6.0000 15.9994
102 2 O 8 4.055475 12.166425 12.166425 6.0000 15.9994
103 2 O 8 1.351825 14.870075 12.166425 6.0000 15.9994
104 2 O 8 1.351825 12.166425 14.870075 6.0000 15.9994
105 1 Ce 58 5.407300 13.518250 13.518250 12.0000 140.1160
106 1 Ce 58 2.703650 16.221900 13.518250 12.0000 140.1160
107 1 Ce 58 2.703650 13.518250 10.814600 12.0000 140.1160
108 1 Ce 58 5.407300 0.000000 0.000000 12.0000 140.1160
109 2 O 8 6.759125 1.351825 1.351825 6.0000 15.9994
110 2 O 8 6.759125 4.055475 4.055475 6.0000 15.9994
111 2 O 8 9.462775 1.351825 4.055475 6.0000 15.9994
112 2 O 8 9.462775 4.055475 1.351825 6.0000 15.9994
113 2 O 8 9.462775 4.055475 4.055475 6.0000 15.9994
114 2 O 8 9.462775 1.351825 1.351825 6.0000 15.9994
115 2 O 8 6.759125 4.055475 1.351825 6.0000 15.9994
116 2 O 8 6.759125 1.351825 4.055475 6.0000 15.9994
117 1 Ce 58 10.814600 2.703650 2.703650 12.0000 140.1160
118 1 Ce 58 8.110950 5.407300 2.703650 12.0000 140.1160
119 1 Ce 58 8.110950 2.703650 0.000000 12.0000 140.1160
120 1 Ce 58 5.407300 0.000000 5.407300 12.0000 140.1160
121 2 O 8 6.759125 1.351825 6.759125 6.0000 15.9994
122 2 O 8 6.759125 4.055475 9.462775 6.0000 15.9994
123 2 O 8 9.462775 1.351825 9.462775 6.0000 15.9994
124 2 O 8 9.462775 4.055475 6.759125 6.0000 15.9994
125 2 O 8 9.462775 4.055475 9.462775 6.0000 15.9994
126 2 O 8 9.462775 1.351825 6.759125 6.0000 15.9994
127 2 O 8 6.759125 4.055475 6.759125 6.0000 15.9994
128 2 O 8 6.759125 1.351825 9.462775 6.0000 15.9994
129 1 Ce 58 10.814600 2.703650 8.110950 12.0000 140.1160
130 1 Ce 58 8.110950 5.407300 8.110950 12.0000 140.1160
131 1 Ce 58 8.110950 2.703650 5.407300 12.0000 140.1160
132 1 Ce 58 5.407300 0.000000 10.814600 12.0000 140.1160
133 2 O 8 6.759125 1.351825 12.166425 6.0000 15.9994
134 2 O 8 6.759125 4.055475 14.870075 6.0000 15.9994
135 2 O 8 9.462775 1.351825 14.870075 6.0000 15.9994
136 2 O 8 9.462775 4.055475 12.166425 6.0000 15.9994
137 2 O 8 9.462775 4.055475 14.870075 6.0000 15.9994
138 2 O 8 9.462775 1.351825 12.166425 6.0000 15.9994
139 2 O 8 6.759125 4.055475 12.166425 6.0000 15.9994
140 2 O 8 6.759125 1.351825 14.870075 6.0000 15.9994
141 1 Ce 58 10.814600 2.703650 13.518250 12.0000 140.1160
142 1 Ce 58 8.110950 5.407300 13.518250 12.0000 140.1160
143 1 Ce 58 8.110950 2.703650 10.814600 12.0000 140.1160
144 1 Ce 58 5.407300 5.407300 0.000000 12.0000 140.1160
145 2 O 8 6.759125 6.759125 1.351825 6.0000 15.9994
146 2 O 8 6.759125 9.462775 4.055475 6.0000 15.9994
147 2 O 8 9.462775 6.759125 4.055475 6.0000 15.9994
148 2 O 8 9.462775 9.462775 1.351825 6.0000 15.9994
149 2 O 8 9.462775 9.462775 4.055475 6.0000 15.9994
150 2 O 8 9.462775 6.759125 1.351825 6.0000 15.9994
151 2 O 8 6.759125 9.462775 1.351825 6.0000 15.9994
152 2 O 8 6.759125 6.759125 4.055475 6.0000 15.9994
153 1 Ce 58 10.814600 8.110950 2.703650 12.0000 140.1160
154 1 Ce 58 8.110950 10.814600 2.703650 12.0000 140.1160
155 1 Ce 58 8.110950 8.110950 0.000000 12.0000 140.1160
156 1 Ce 58 5.407300 5.407300 5.407300 12.0000 140.1160
157 2 O 8 6.759125 6.759125 6.759125 6.0000 15.9994
158 2 O 8 6.759125 9.462775 9.462775 6.0000 15.9994
159 2 O 8 9.462775 6.759125 9.462775 6.0000 15.9994
160 2 O 8 9.462775 9.462775 6.759125 6.0000 15.9994
161 2 O 8 9.462775 9.462775 9.462775 6.0000 15.9994
162 2 O 8 9.462775 6.759125 6.759125 6.0000 15.9994
163 2 O 8 6.759125 9.462775 6.759125 6.0000 15.9994
164 2 O 8 6.759125 6.759125 9.462775 6.0000 15.9994
165 1 Ce 58 10.814600 8.110950 8.110950 12.0000 140.1160
166 1 Ce 58 8.110950 10.814600 8.110950 12.0000 140.1160
167 1 Ce 58 8.110950 8.110950 5.407300 12.0000 140.1160
168 1 Ce 58 5.407300 5.407300 10.814600 12.0000 140.1160
169 2 O 8 6.759125 6.759125 12.166425 6.0000 15.9994
170 2 O 8 6.759125 9.462775 14.870075 6.0000 15.9994
171 2 O 8 9.462775 6.759125 14.870075 6.0000 15.9994
172 2 O 8 9.462775 9.462775 12.166425 6.0000 15.9994
173 2 O 8 9.462775 9.462775 14.870075 6.0000 15.9994
174 2 O 8 9.462775 6.759125 12.166425 6.0000 15.9994
175 2 O 8 6.759125 9.462775 12.166425 6.0000 15.9994
176 2 O 8 6.759125 6.759125 14.870075 6.0000 15.9994
177 1 Ce 58 10.814600 8.110950 13.518250 12.0000 140.1160
178 1 Ce 58 8.110950 10.814600 13.518250 12.0000 140.1160
179 1 Ce 58 8.110950 8.110950 10.814600 12.0000 140.1160
180 1 Ce 58 5.407300 10.814600 0.000000 12.0000 140.1160
181 2 O 8 6.759125 12.166425 1.351825 6.0000 15.9994
182 2 O 8 6.759125 14.870075 4.055475 6.0000 15.9994
183 2 O 8 9.462775 12.166425 4.055475 6.0000 15.9994
184 2 O 8 9.462775 14.870075 1.351825 6.0000 15.9994
185 2 O 8 9.462775 14.870075 4.055475 6.0000 15.9994
186 2 O 8 9.462775 12.166425 1.351825 6.0000 15.9994
187 2 O 8 6.759125 14.870075 1.351825 6.0000 15.9994
188 2 O 8 6.759125 12.166425 4.055475 6.0000 15.9994
189 1 Ce 58 10.814600 13.518250 2.703650 12.0000 140.1160
190 1 Ce 58 8.110950 16.221900 2.703650 12.0000 140.1160
191 1 Ce 58 8.110950 13.518250 0.000000 12.0000 140.1160
192 1 Ce 58 5.407300 10.814600 5.407300 12.0000 140.1160
193 2 O 8 6.759125 12.166425 6.759125 6.0000 15.9994
194 2 O 8 6.759125 14.870075 9.462775 6.0000 15.9994
195 2 O 8 9.462775 12.166425 9.462775 6.0000 15.9994
196 2 O 8 9.462775 14.870075 6.759125 6.0000 15.9994
197 2 O 8 9.462775 14.870075 9.462775 6.0000 15.9994
198 2 O 8 9.462775 12.166425 6.759125 6.0000 15.9994
199 2 O 8 6.759125 14.870075 6.759125 6.0000 15.9994
200 2 O 8 6.759125 12.166425 9.462775 6.0000 15.9994
201 1 Ce 58 10.814600 13.518250 8.110950 12.0000 140.1160
202 1 Ce 58 8.110950 16.221900 8.110950 12.0000 140.1160
203 1 Ce 58 8.110950 13.518250 5.407300 12.0000 140.1160
204 1 Ce 58 5.407300 10.814600 10.814600 12.0000 140.1160
205 2 O 8 6.759125 12.166425 12.166425 6.0000 15.9994
206 2 O 8 6.759125 14.870075 14.870075 6.0000 15.9994
207 2 O 8 9.462775 12.166425 14.870075 6.0000 15.9994
208 2 O 8 9.462775 14.870075 12.166425 6.0000 15.9994
209 2 O 8 9.462775 14.870075 14.870075 6.0000 15.9994
210 2 O 8 9.462775 12.166425 12.166425 6.0000 15.9994
211 2 O 8 6.759125 14.870075 12.166425 6.0000 15.9994
212 2 O 8 6.759125 12.166425 14.870075 6.0000 15.9994
213 1 Ce 58 10.814600 13.518250 13.518250 12.0000 140.1160
214 1 Ce 58 8.110950 16.221900 13.518250 12.0000 140.1160
215 1 Ce 58 8.110950 13.518250 10.814600 12.0000 140.1160
216 1 Ce 58 10.814600 0.000000 0.000000 12.0000 140.1160
217 2 O 8 12.166425 1.351825 1.351825 6.0000 15.9994
218 2 O 8 12.166425 4.055475 4.055475 6.0000 15.9994
219 2 O 8 14.870075 1.351825 4.055475 6.0000 15.9994
220 2 O 8 14.870075 4.055475 1.351825 6.0000 15.9994
221 2 O 8 14.870075 4.055475 4.055475 6.0000 15.9994
222 2 O 8 14.870075 1.351825 1.351825 6.0000 15.9994
223 2 O 8 12.166425 4.055475 1.351825 6.0000 15.9994
224 2 O 8 12.166425 1.351825 4.055475 6.0000 15.9994
225 1 Ce 58 16.221900 2.703650 2.703650 12.0000 140.1160
226 1 Ce 58 13.518250 5.407300 2.703650 12.0000 140.1160
227 1 Ce 58 13.518250 2.703650 0.000000 12.0000 140.1160
228 1 Ce 58 10.814600 0.000000 5.407300 12.0000 140.1160
229 2 O 8 12.166425 1.351825 6.759125 6.0000 15.9994
230 2 O 8 12.166425 4.055475 9.462775 6.0000 15.9994
231 2 O 8 14.870075 1.351825 9.462775 6.0000 15.9994
232 2 O 8 14.870075 4.055475 6.759125 6.0000 15.9994
233 2 O 8 14.870075 4.055475 9.462775 6.0000 15.9994
234 2 O 8 14.870075 1.351825 6.759125 6.0000 15.9994
235 2 O 8 12.166425 4.055475 6.759125 6.0000 15.9994
236 2 O 8 12.166425 1.351825 9.462775 6.0000 15.9994
237 1 Ce 58 16.221900 2.703650 8.110950 12.0000 140.1160
238 1 Ce 58 13.518250 5.407300 8.110950 12.0000 140.1160
239 1 Ce 58 13.518250 2.703650 5.407300 12.0000 140.1160
240 1 Ce 58 10.814600 0.000000 10.814600 12.0000 140.1160
241 2 O 8 12.166425 1.351825 12.166425 6.0000 15.9994
242 2 O 8 12.166425 4.055475 14.870075 6.0000 15.9994
243 2 O 8 14.870075 1.351825 14.870075 6.0000 15.9994
244 2 O 8 14.870075 4.055475 12.166425 6.0000 15.9994
245 2 O 8 14.870075 4.055475 14.870075 6.0000 15.9994
246 2 O 8 14.870075 1.351825 12.166425 6.0000 15.9994
247 2 O 8 12.166425 4.055475 12.166425 6.0000 15.9994
248 2 O 8 12.166425 1.351825 14.870075 6.0000 15.9994
249 1 Ce 58 16.221900 2.703650 13.518250 12.0000 140.1160
250 1 Ce 58 13.518250 5.407300 13.518250 12.0000 140.1160
251 1 Ce 58 13.518250 2.703650 10.814600 12.0000 140.1160
252 1 Ce 58 10.814600 5.407300 0.000000 12.0000 140.1160
253 2 O 8 12.166425 6.759125 1.351825 6.0000 15.9994
254 2 O 8 12.166425 9.462775 4.055475 6.0000 15.9994
255 2 O 8 14.870075 6.759125 4.055475 6.0000 15.9994
256 2 O 8 14.870075 9.462775 1.351825 6.0000 15.9994
257 2 O 8 14.870075 9.462775 4.055475 6.0000 15.9994
258 2 O 8 14.870075 6.759125 1.351825 6.0000 15.9994
259 2 O 8 12.166425 9.462775 1.351825 6.0000 15.9994
260 2 O 8 12.166425 6.759125 4.055475 6.0000 15.9994
261 1 Ce 58 16.221900 8.110950 2.703650 12.0000 140.1160
262 1 Ce 58 13.518250 10.814600 2.703650 12.0000 140.1160
263 1 Ce 58 13.518250 8.110950 0.000000 12.0000 140.1160
264 1 Ce 58 10.814600 5.407300 5.407300 12.0000 140.1160
265 2 O 8 12.166425 6.759125 6.759125 6.0000 15.9994
266 2 O 8 12.166425 9.462775 9.462775 6.0000 15.9994
267 2 O 8 14.870075 6.759125 9.462775 6.0000 15.9994
268 2 O 8 14.870075 9.462775 6.759125 6.0000 15.9994
269 2 O 8 14.870075 9.462775 9.462775 6.0000 15.9994
270 2 O 8 14.870075 6.759125 6.759125 6.0000 15.9994
271 2 O 8 12.166425 9.462775 6.759125 6.0000 15.9994
272 2 O 8 12.166425 6.759125 9.462775 6.0000 15.9994
273 1 Ce 58 16.221900 8.110950 8.110950 12.0000 140.1160
274 1 Ce 58 13.518250 10.814600 8.110950 12.0000 140.1160
275 1 Ce 58 13.518250 8.110950 5.407300 12.0000 140.1160
276 1 Ce 58 10.814600 5.407300 10.814600 12.0000 140.1160
277 2 O 8 12.166425 6.759125 12.166425 6.0000 15.9994
278 2 O 8 12.166425 9.462775 14.870075 6.0000 15.9994
279 2 O 8 14.870075 6.759125 14.870075 6.0000 15.9994
280 2 O 8 14.870075 9.462775 12.166425 6.0000 15.9994
281 2 O 8 14.870075 9.462775 14.870075 6.0000 15.9994
282 2 O 8 14.870075 6.759125 12.166425 6.0000 15.9994
283 2 O 8 12.166425 9.462775 12.166425 6.0000 15.9994
284 2 O 8 12.166425 6.759125 14.870075 6.0000 15.9994
285 1 Ce 58 16.221900 8.110950 13.518250 12.0000 140.1160
286 1 Ce 58 13.518250 10.814600 13.518250 12.0000 140.1160
287 1 Ce 58 13.518250 8.110950 10.814600 12.0000 140.1160
288 1 Ce 58 10.814600 10.814600 0.000000 12.0000 140.1160
289 2 O 8 12.166425 12.166425 1.351825 6.0000 15.9994
290 2 O 8 12.166425 14.870075 4.055475 6.0000 15.9994
291 2 O 8 14.870075 12.166425 4.055475 6.0000 15.9994
292 2 O 8 14.870075 14.870075 1.351825 6.0000 15.9994
293 2 O 8 14.870075 14.870075 4.055475 6.0000 15.9994
294 2 O 8 14.870075 12.166425 1.351825 6.0000 15.9994
295 2 O 8 12.166425 14.870075 1.351825 6.0000 15.9994
296 2 O 8 12.166425 12.166425 4.055475 6.0000 15.9994
297 1 Ce 58 16.221900 13.518250 2.703650 12.0000 140.1160
298 1 Ce 58 13.518250 16.221900 2.703650 12.0000 140.1160
299 1 Ce 58 13.518250 13.518250 0.000000 12.0000 140.1160
300 1 Ce 58 10.814600 10.814600 5.407300 12.0000 140.1160
301 2 O 8 12.166425 12.166425 6.759125 6.0000 15.9994
302 2 O 8 12.166425 14.870075 9.462775 6.0000 15.9994
303 2 O 8 14.870075 12.166425 9.462775 6.0000 15.9994
304 2 O 8 14.870075 14.870075 6.759125 6.0000 15.9994
305 2 O 8 14.870075 14.870075 9.462775 6.0000 15.9994
306 2 O 8 14.870075 12.166425 6.759125 6.0000 15.9994
307 2 O 8 12.166425 14.870075 6.759125 6.0000 15.9994
308 2 O 8 12.166425 12.166425 9.462775 6.0000 15.9994
309 1 Ce 58 16.221900 13.518250 8.110950 12.0000 140.1160
310 1 Ce 58 13.518250 16.221900 8.110950 12.0000 140.1160
311 1 Ce 58 13.518250 13.518250 5.407300 12.0000 140.1160
312 1 Ce 58 10.814600 10.814600 10.814600 12.0000 140.1160
313 2 O 8 12.166425 12.166425 12.166425 6.0000 15.9994
314 2 O 8 12.166425 14.870075 14.870075 6.0000 15.9994
315 2 O 8 14.870075 12.166425 14.870075 6.0000 15.9994
316 2 O 8 14.870075 14.870075 12.166425 6.0000 15.9994
317 2 O 8 14.870075 14.870075 14.870075 6.0000 15.9994
318 2 O 8 14.870075 12.166425 12.166425 6.0000 15.9994
319 2 O 8 12.166425 14.870075 12.166425 6.0000 15.9994
320 2 O 8 12.166425 12.166425 14.870075 6.0000 15.9994
321 1 Ce 58 16.221900 13.518250 13.518250 12.0000 140.1160
322 1 Ce 58 13.518250 16.221900 13.518250 12.0000 140.1160
323 1 Ce 58 13.518250 13.518250 10.814600 12.0000 140.1160
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 20
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-05
max_scf 20
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -112 112 Points: 225
PW_GRID| Bounds 2 -112 112 Points: 225
PW_GRID| Bounds 3 -112 112 Points: 225
PW_GRID| Volume element (a.u.^3) 0.2529E-02 Volume (a.u.^3) 28807.2477
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 118652.3 118800 118575
PW_GRID| G-Rays 527.3 528 527
PW_GRID| Real Space Points 118652.3 151875 101250
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.1475E-01 Volume (a.u.^3) 28807.2477
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 20345.1 20500 20250
PW_GRID| G-Rays 162.8 164 162
PW_GRID| Real Space Points 20345.1 31250 15625
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.6828E-01 Volume (a.u.^3) 28807.2477
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3161 Volume (a.u.^3) 28807.2477
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -112 112 Points: 225
RS_GRID| Bounds 2 -112 112 Points: 225
RS_GRID| Bounds 3 -112 112 Points: 225
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 34
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 34
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 34
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.2 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.2 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 105.5 106 105
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 31
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 31
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 31
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 93.2 94 93
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 93.2 94 93
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 82.8 83 82
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 1.890
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 4268.793628
CELL| Vector a [angstrom]: 16.222 0.000 0.000 |a| = 16.221900
CELL| Vector b [angstrom]: 0.000 16.222 0.000 |b| = 16.221900
CELL| Vector c [angstrom]: 0.000 0.000 16.222 |c| = 16.221900
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 10.8 0.00000698 -7649.3392015270 -7.65E+03
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -2586.0000000000 0.0000000000
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00000000029903
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4478.30712197302637
Hartree energy: 6484.88065741099945
Exchange-correlation energy: -1324.75969254724851
Total energy: -7649.33920152703467
outer SCF iter = 1 RMS gradient = 0.70E-05 energy = -7649.3392015270
outer SCF loop converged in 1 iterations or 1 steps
Integrated absolute spin density : 102.2634152592
Ideal and single determinant S**2 : 2.000000 32.349853
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_0.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_0.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.842234 5.213563 0.944203 0.628672
2 O 2 3.179036 3.307426 -0.486462 -0.128390
3 O 2 3.078938 3.392294 -0.471232 -0.313355
4 O 2 3.192756 3.297918 -0.490673 -0.105162
5 O 2 3.122382 3.364099 -0.486482 -0.241717
6 O 2 3.110902 3.371795 -0.482698 -0.260893
7 O 2 3.179895 3.307729 -0.487625 -0.127834
8 O 2 3.123155 3.363683 -0.486838 -0.240527
9 O 2 3.172131 3.314905 -0.487036 -0.142774
10 Ce 1 5.746192 5.278531 0.975278 0.467661
11 Ce 1 5.863273 5.196463 0.940264 0.666811
12 Ce 1 5.746433 5.276664 0.976902 0.469769
13 Ce 1 5.825498 5.222198 0.952304 0.603300
14 O 2 3.119569 3.366252 -0.485821 -0.246682
15 O 2 3.113674 3.370424 -0.484098 -0.256750
16 O 2 3.110168 3.372456 -0.482624 -0.262288
17 O 2 3.113387 3.370368 -0.483755 -0.256981
18 O 2 3.077845 3.393698 -0.471543 -0.315852
19 O 2 3.119285 3.366440 -0.485725 -0.247156
20 O 2 3.120324 3.366592 -0.486916 -0.246268
21 O 2 3.121997 3.364897 -0.486894 -0.242901
22 Ce 1 5.844766 5.209377 0.945857 0.635389
23 Ce 1 5.813735 5.230035 0.956230 0.583700
24 Ce 1 5.763515 5.262200 0.974285 0.501315
25 Ce 1 5.847208 5.210365 0.942426 0.636843
26 O 2 3.183891 3.304025 -0.487916 -0.120135
27 O 2 3.236984 3.250249 -0.487233 -0.013264
28 O 2 3.110698 3.371807 -0.482504 -0.261109
29 O 2 3.166774 3.316382 -0.483156 -0.149608
30 O 2 3.178192 3.309805 -0.487997 -0.131613
31 O 2 3.121272 3.365427 -0.486699 -0.244155
32 O 2 3.238912 3.249978 -0.488890 -0.011066
33 O 2 3.146435 3.331941 -0.478376 -0.185506
34 Ce 1 5.750295 5.272940 0.976765 0.477355
35 Ce 1 5.276391 5.745291 0.978319 -0.468900
36 Ce 1 5.750209 5.276415 0.973376 0.473794
37 Ce 1 5.745568 5.274745 0.979687 0.470823
38 O 2 3.122278 3.360061 -0.482339 -0.237783
39 O 2 3.177510 3.310086 -0.487597 -0.132576
40 O 2 3.184977 3.301523 -0.486499 -0.116546
41 O 2 3.173504 3.326269 -0.499772 -0.152765
42 O 2 3.185295 3.304564 -0.489859 -0.119268
43 O 2 3.136455 3.334014 -0.470469 -0.197558
44 O 2 3.108927 3.371012 -0.479939 -0.262085
45 O 2 3.116581 3.368834 -0.485415 -0.252253
46 Ce 1 5.287269 5.732559 0.980172 -0.445289
47 Ce 1 5.750705 5.273368 0.975927 0.477337
48 Ce 1 6.039334 5.126338 0.834328 0.912995
49 Ce 1 5.769989 5.260131 0.969880 0.509857
50 O 2 3.116498 3.368486 -0.484984 -0.251988
51 O 2 3.112790 3.370767 -0.483557 -0.257976
52 O 2 3.114206 3.370223 -0.484429 -0.256017
53 O 2 3.115900 3.368711 -0.484611 -0.252812
54 O 2 3.095964 3.381344 -0.477308 -0.285380
55 O 2 3.118843 3.366104 -0.484947 -0.247261
56 O 2 3.175974 3.310683 -0.486657 -0.134708
57 O 2 3.114032 3.369578 -0.483610 -0.255545
58 Ce 1 5.751162 5.273364 0.975474 0.477798
59 Ce 1 5.751598 5.272230 0.976172 0.479368
60 Ce 1 5.745724 5.278459 0.975818 0.467265
61 Ce 1 5.756352 5.268913 0.974735 0.487439
62 O 2 3.140347 3.335509 -0.475856 -0.195162
63 O 2 3.170997 3.341553 -0.512549 -0.170556
64 O 2 3.221569 3.291517 -0.513086 -0.069948
65 O 2 3.149891 3.355741 -0.505633 -0.205850
66 O 2 3.164630 3.315306 -0.479936 -0.150676
67 O 2 3.077660 3.391804 -0.469464 -0.314144
68 O 2 3.185070 3.299428 -0.484498 -0.114358
69 Ce 1 6.022924 5.131156 0.845921 0.891768
70 Ce 1 6.020373 5.133447 0.846180 0.886925
71 Ce 1 5.852004 5.200933 0.947063 0.651071
72 Ce 1 5.746905 5.272138 0.980956 0.474767
73 O 2 3.124787 3.362286 -0.487073 -0.237499
74 O 2 3.158183 3.322777 -0.480960 -0.164594
75 O 2 3.118061 3.366515 -0.484576 -0.248454
76 O 2 3.156127 3.325465 -0.481592 -0.169338
77 O 2 3.177931 3.309730 -0.487661 -0.131799
78 O 2 3.102389 3.375179 -0.477569 -0.272790
79 O 2 3.183261 3.304913 -0.488174 -0.121653
80 O 2 3.183020 3.306289 -0.489309 -0.123268
81 Ce 1 5.763976 5.261301 0.974723 0.502674
82 Ce 1 5.284354 5.739920 0.975726 -0.455566
83 Ce 1 5.772924 5.252611 0.974465 0.520313
84 Ce 1 5.283564 5.739600 0.976836 -0.456036
85 O 2 3.177602 3.308967 -0.486570 -0.131365
86 O 2 3.072611 3.396115 -0.468726 -0.323504
87 O 2 3.175925 3.311200 -0.487125 -0.135275
88 O 2 3.181688 3.306336 -0.488025 -0.124648
89 O 2 3.175595 3.311524 -0.487119 -0.135929
90 O 2 3.175506 3.310920 -0.486426 -0.135414
91 O 2 3.115555 3.369297 -0.484852 -0.253742
92 O 2 3.114982 3.370255 -0.485237 -0.255273
93 Ce 1 5.281684 5.742749 0.975567 -0.461064
94 Ce 1 5.754222 5.268916 0.976862 0.485306
95 Ce 1 5.745713 5.276941 0.977346 0.468771
96 Ce 1 5.859424 5.197743 0.942833 0.661680
97 O 2 3.114567 3.365755 -0.480322 -0.251188
98 O 2 3.104770 3.375924 -0.480695 -0.271154
99 O 2 3.165798 3.344824 -0.510622 -0.179026
100 O 2 3.089014 3.385627 -0.474641 -0.296613
101 O 2 3.125513 3.363226 -0.488739 -0.237714
102 O 2 3.116871 3.366280 -0.483150 -0.249409
103 O 2 3.116532 3.369090 -0.485622 -0.252557
104 O 2 3.096597 3.378678 -0.475275 -0.282081
105 Ce 1 5.755300 5.267292 0.977408 0.488008
106 Ce 1 5.756305 5.267878 0.975817 0.488427
107 Ce 1 5.755457 5.270264 0.974279 0.485192
108 Ce 1 5.805241 5.238250 0.956509 0.566991
109 O 2 3.175937 3.310360 -0.486297 -0.134424
110 O 2 3.109481 3.372561 -0.482042 -0.263081
111 O 2 3.175849 3.310310 -0.486159 -0.134462
112 O 2 3.113708 3.369825 -0.483532 -0.256117
113 O 2 3.114619 3.370128 -0.484746 -0.255509
114 O 2 3.175397 3.310952 -0.486349 -0.135555
115 O 2 3.122114 3.364304 -0.486418 -0.242189
116 O 2 3.177114 3.310158 -0.487272 -0.133044
117 Ce 1 5.802249 5.238733 0.959018 0.563517
118 Ce 1 5.808833 5.234695 0.956472 0.574138
119 Ce 1 5.749626 5.272839 0.977535 0.476786
120 Ce 1 5.749872 5.276214 0.973914 0.473658
121 O 2 3.090848 3.384792 -0.475640 -0.293944
122 O 2 3.075231 3.395381 -0.470611 -0.320150
123 O 2 3.116197 3.368520 -0.484717 -0.252323
124 O 2 3.124687 3.363358 -0.488045 -0.238672
125 O 2 3.119037 3.367503 -0.486540 -0.248466
126 O 2 3.122783 3.364510 -0.487293 -0.241727
127 O 2 3.111241 3.372056 -0.483297 -0.260815
128 O 2 3.083779 3.390130 -0.473908 -0.306351
129 Ce 1 5.749278 5.275777 0.974945 0.473502
130 Ce 1 5.751896 5.273886 0.974218 0.478010
131 Ce 1 5.753221 5.272292 0.974487 0.480930
132 Ce 1 5.852369 5.204864 0.942768 0.647505
133 O 2 3.121371 3.365385 -0.486756 -0.244013
134 O 2 3.120935 3.365426 -0.486360 -0.244491
135 O 2 3.118674 3.367509 -0.486184 -0.248835
136 O 2 3.085053 3.388967 -0.474019 -0.303914
137 O 2 3.114103 3.370033 -0.484136 -0.255930
138 O 2 3.083538 3.389523 -0.473061 -0.305985
139 O 2 3.113234 3.371419 -0.484653 -0.258184
140 O 2 3.114268 3.369180 -0.483448 -0.254911
141 Ce 1 5.754924 5.269727 0.975349 0.485196
142 Ce 1 5.861142 5.196531 0.942327 0.664611
143 Ce 1 5.851576 5.204304 0.944120 0.647272
144 Ce 1 5.754839 5.267107 0.978054 0.487732
145 O 2 3.175092 3.309820 -0.484912 -0.134728
146 O 2 3.171549 3.313498 -0.485047 -0.141949
147 O 2 3.056307 3.406622 -0.462928 -0.350315
148 O 2 3.106480 3.375081 -0.481561 -0.268602
149 O 2 3.089451 3.386343 -0.475794 -0.296892
150 O 2 3.116550 3.369671 -0.486221 -0.253121
151 O 2 3.184256 3.301253 -0.485509 -0.116997
152 O 2 3.164261 3.321216 -0.485477 -0.156955
153 Ce 1 5.851261 5.205356 0.943383 0.645905
154 Ce 1 5.804743 5.233474 0.961783 0.571269
155 Ce 1 5.753715 5.269649 0.976635 0.484066
156 Ce 1 5.791426 5.243878 0.964697 0.547548
157 O 2 3.116159 3.368675 -0.484834 -0.252516
158 O 2 3.175433 3.311505 -0.486939 -0.136072
159 O 2 3.119439 3.366321 -0.485759 -0.246882
160 O 2 3.179727 3.307716 -0.487443 -0.127989
161 O 2 3.184600 3.304439 -0.489039 -0.119839
162 O 2 3.117883 3.367769 -0.485651 -0.249886
163 O 2 3.174768 3.312219 -0.486987 -0.137451
164 O 2 3.112692 3.371522 -0.484214 -0.258830
165 Ce 1 5.749685 5.273524 0.976791 0.476161
166 Ce 1 5.283709 5.740672 0.975619 -0.456963
167 Ce 1 5.753024 5.273706 0.973269 0.479318
168 Ce 1 5.809040 5.232281 0.958679 0.576760
169 O 2 3.117235 3.363756 -0.480992 -0.246521
170 O 2 3.159462 3.348701 -0.508162 -0.189239
171 O 2 3.115879 3.368699 -0.484578 -0.252820
172 O 2 3.118818 3.366198 -0.485016 -0.247379
173 O 2 3.127436 3.362235 -0.489671 -0.234799
174 O 2 3.127955 3.361498 -0.489453 -0.233544
175 O 2 3.117877 3.364549 -0.482426 -0.246672
176 O 2 3.077377 3.391080 -0.468457 -0.313704
177 Ce 1 5.747835 5.276924 0.975241 0.470910
178 Ce 1 5.748952 5.273556 0.977492 0.475396
179 Ce 1 5.746274 5.276103 0.977623 0.470170
180 Ce 1 5.969912 5.162860 0.867228 0.807052
181 O 2 3.144010 3.344998 -0.489008 -0.200988
182 O 2 3.174757 3.311827 -0.486584 -0.137069
183 O 2 3.113843 3.369583 -0.483426 -0.255740
184 O 2 3.185803 3.304040 -0.489844 -0.118237
185 O 2 3.176667 3.310057 -0.486724 -0.133391
186 O 2 3.114036 3.369227 -0.483262 -0.255191
187 O 2 3.171655 3.313158 -0.484813 -0.141502
188 O 2 3.105753 3.374483 -0.480236 -0.268730
189 Ce 1 5.764723 5.262271 0.973006 0.502452
190 Ce 1 5.284902 5.739395 0.975703 -0.454494
191 Ce 1 5.749281 5.272927 0.977792 0.476354
192 Ce 1 5.756166 5.270341 0.973492 0.485825
193 O 2 3.244892 3.244966 -0.489858 -0.000074
194 O 2 3.184381 3.304060 -0.488441 -0.119679
195 O 2 3.178252 3.309656 -0.487908 -0.131403
196 O 2 3.123362 3.363202 -0.486564 -0.239841
197 O 2 3.128822 3.359971 -0.488793 -0.231150
198 O 2 3.183422 3.305257 -0.488679 -0.121835
199 O 2 3.187024 3.303522 -0.490546 -0.116498
200 O 2 3.238909 3.249305 -0.488214 -0.010396
201 Ce 1 5.746249 5.276611 0.977140 0.469639
202 Ce 1 5.748998 5.274431 0.976571 0.474566
203 Ce 1 5.743777 5.279432 0.976790 0.464345
204 Ce 1 5.744679 5.277580 0.977741 0.467099
205 O 2 3.121961 3.364405 -0.486366 -0.242444
206 O 2 3.117426 3.367901 -0.485327 -0.250474
207 O 2 3.173508 3.313865 -0.487372 -0.140357
208 O 2 3.186502 3.303166 -0.489667 -0.116664
209 O 2 3.173321 3.311933 -0.485254 -0.138612
210 O 2 3.178986 3.308170 -0.487156 -0.129184
211 O 2 3.122662 3.363889 -0.486552 -0.241227
212 O 2 3.081866 3.387896 -0.469763 -0.306030
213 Ce 1 5.284935 5.739789 0.975276 -0.454853
214 Ce 1 5.751681 5.273047 0.975271 0.478634
215 Ce 1 5.741349 5.280879 0.977772 0.460469
216 Ce 1 5.768461 5.260479 0.971060 0.507982
217 O 2 3.118861 3.366236 -0.485097 -0.247375
218 O 2 3.108434 3.373209 -0.481643 -0.264775
219 O 2 3.114891 3.369173 -0.484064 -0.254282
220 O 2 3.116218 3.368168 -0.484386 -0.251951
221 O 2 3.127783 3.362427 -0.490211 -0.234644
222 O 2 3.122474 3.364756 -0.487230 -0.242282
223 O 2 3.114657 3.369897 -0.484554 -0.255239
224 O 2 3.123531 3.363760 -0.487291 -0.240229
225 Ce 1 5.762079 5.262755 0.975166 0.499324
226 Ce 1 5.752349 5.274404 0.973247 0.477945
227 Ce 1 5.746286 5.277434 0.976280 0.468852
228 Ce 1 5.738441 5.283893 0.977666 0.454547
229 O 2 3.119345 3.367138 -0.486484 -0.247793
230 O 2 3.121885 3.365030 -0.486915 -0.243145
231 O 2 3.116074 3.368936 -0.485010 -0.252862
232 O 2 3.113706 3.370984 -0.484690 -0.257278
233 O 2 3.118560 3.366532 -0.485092 -0.247972
234 O 2 3.098478 3.380112 -0.478590 -0.281634
235 O 2 3.087196 3.387270 -0.474466 -0.300074
236 O 2 3.127352 3.361101 -0.488453 -0.233749
237 Ce 1 5.753571 5.269710 0.976719 0.483861
238 Ce 1 5.789962 5.247689 0.962349 0.542273
239 Ce 1 5.752410 5.274621 0.972969 0.477788
240 Ce 1 5.767947 5.262549 0.969504 0.505398
241 O 2 3.121598 3.365806 -0.487404 -0.244208
242 O 2 3.109836 3.372249 -0.482085 -0.262412
243 O 2 3.181725 3.306302 -0.488027 -0.124576
244 O 2 3.164948 3.320043 -0.484992 -0.155095
245 O 2 3.179477 3.307055 -0.486532 -0.127579
246 O 2 3.147071 3.331017 -0.478088 -0.183946
247 O 2 3.118699 3.367363 -0.486062 -0.248664
248 O 2 3.120520 3.365417 -0.485937 -0.244897
249 Ce 1 5.282667 5.742015 0.975319 -0.459348
250 Ce 1 5.797117 5.242802 0.960080 0.554315
251 Ce 1 5.748806 5.275175 0.976019 0.473631
252 Ce 1 5.779035 5.251422 0.969542 0.527613
253 O 2 3.100648 3.378691 -0.479339 -0.278043
254 O 2 3.116455 3.369030 -0.485485 -0.252575
255 O 2 3.095410 3.381871 -0.477281 -0.286462
256 O 2 3.120423 3.366423 -0.486846 -0.246001
257 O 2 3.181776 3.305346 -0.487123 -0.123570
258 O 2 3.098302 3.380036 -0.478338 -0.281734
259 O 2 3.087441 3.387299 -0.474740 -0.299859
260 O 2 3.127179 3.363090 -0.490269 -0.235912
261 Ce 1 5.752213 5.271719 0.976068 0.480494
262 Ce 1 5.749256 5.273282 0.977462 0.475975
263 Ce 1 5.838889 5.214824 0.946287 0.624064
264 Ce 1 5.840902 5.210970 0.948128 0.629932
265 O 2 3.117785 3.367605 -0.485391 -0.249820
266 O 2 3.122828 3.364137 -0.486965 -0.241308
267 O 2 3.130537 3.358876 -0.489413 -0.228339
268 O 2 3.177586 3.309542 -0.487129 -0.131956
269 O 2 3.114437 3.369708 -0.484145 -0.255271
270 O 2 3.108546 3.373441 -0.481987 -0.264896
271 O 2 3.091428 3.384275 -0.475704 -0.292847
272 O 2 3.120102 3.365800 -0.485902 -0.245698
273 Ce 1 5.749162 5.274607 0.976231 0.474555
274 Ce 1 5.753250 5.273749 0.973001 0.479501
275 Ce 1 5.831760 5.215608 0.952631 0.616152
276 Ce 1 5.755765 5.267828 0.976407 0.487938
277 O 2 3.116091 3.368323 -0.484414 -0.252232
278 O 2 3.085815 3.388264 -0.474079 -0.302449
279 O 2 3.114980 3.369061 -0.484041 -0.254081
280 O 2 3.125722 3.362579 -0.488301 -0.236857
281 O 2 3.122055 3.364589 -0.486644 -0.242535
282 O 2 3.119626 3.366391 -0.486017 -0.246765
283 O 2 3.120211 3.366110 -0.486321 -0.245899
284 O 2 3.124604 3.363737 -0.488341 -0.239134
285 Ce 1 5.758074 5.263075 0.978852 0.494999
286 Ce 1 5.749224 5.274027 0.976749 0.475197
287 Ce 1 5.746522 5.278026 0.975452 0.468496
288 Ce 1 5.764487 5.264900 0.970613 0.499586
289 O 2 3.126031 3.362324 -0.488355 -0.236293
290 O 2 3.123843 3.363090 -0.486932 -0.239247
291 O 2 3.176881 3.310160 -0.487040 -0.133279
292 O 2 3.095808 3.381043 -0.476851 -0.285234
293 O 2 3.122971 3.364572 -0.487542 -0.241601
294 O 2 3.124381 3.363147 -0.487528 -0.238766
295 O 2 3.114129 3.369821 -0.483949 -0.255692
296 O 2 3.125591 3.362080 -0.487672 -0.236489
297 Ce 1 5.744465 5.281245 0.974290 0.463220
298 Ce 1 5.754279 5.267930 0.977791 0.486348
299 Ce 1 5.749897 5.275410 0.974693 0.474488
300 Ce 1 5.824797 5.222273 0.952931 0.602524
301 O 2 3.097656 3.380768 -0.478424 -0.283112
302 O 2 3.114214 3.369065 -0.483279 -0.254851
303 O 2 3.085318 3.388332 -0.473650 -0.303015
304 O 2 3.114301 3.369401 -0.483701 -0.255100
305 O 2 3.121432 3.365742 -0.487173 -0.244310
306 O 2 3.163804 3.321022 -0.484826 -0.157218
307 O 2 3.129842 3.359718 -0.489561 -0.229876
308 O 2 3.118904 3.367140 -0.486044 -0.248235
309 Ce 1 5.822133 5.224867 0.953000 0.597266
310 Ce 1 5.763578 5.260978 0.975444 0.502599
311 Ce 1 5.747332 5.277659 0.975009 0.469672
312 Ce 1 5.751216 5.273863 0.974921 0.477353
313 O 2 3.188330 3.301747 -0.490077 -0.113418
314 O 2 3.185925 3.303956 -0.489881 -0.118031
315 O 2 3.120587 3.365964 -0.486551 -0.245376
316 O 2 3.115072 3.369436 -0.484508 -0.254364
317 O 2 3.109576 3.372791 -0.482368 -0.263215
318 O 2 3.109661 3.372964 -0.482625 -0.263302
319 O 2 3.173694 3.312109 -0.485804 -0.138415
320 O 2 3.171599 3.313949 -0.485548 -0.142350
321 Ce 1 5.814838 5.225765 0.959397 0.589073
322 Ce 1 5.748781 5.276603 0.974616 0.472178
323 Ce 1 5.754145 5.268260 0.977595 0.485885
# Total charge and spin 1294.000000 1292.000000 0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.666 6.098 0.568 -0.764
2 O 2 6.000 2.760 2.868 -0.109 0.372
3 O 2 6.000 2.674 2.940 -0.266 0.386
4 O 2 6.000 2.771 2.860 -0.089 0.369
5 O 2 6.000 2.711 2.917 -0.206 0.372
6 O 2 6.000 2.703 2.923 -0.220 0.374
7 O 2 6.000 2.759 2.869 -0.110 0.372
8 O 2 6.000 2.712 2.917 -0.205 0.372
9 O 2 6.000 2.753 2.875 -0.122 0.372
10 Ce 1 12.000 6.577 6.166 0.411 -0.743
11 Ce 1 12.000 6.684 6.085 0.599 -0.770
12 Ce 1 12.000 6.581 6.163 0.418 -0.743
13 Ce 1 12.000 6.647 6.113 0.533 -0.760
14 O 2 6.000 2.708 2.919 -0.210 0.373
15 O 2 6.000 2.702 2.922 -0.220 0.376
16 O 2 6.000 2.701 2.925 -0.224 0.374
17 O 2 6.000 2.704 2.923 -0.219 0.373
18 O 2 6.000 2.676 2.941 -0.265 0.384
19 O 2 6.000 2.708 2.919 -0.211 0.373
20 O 2 6.000 2.709 2.919 -0.210 0.372
21 O 2 6.000 2.710 2.918 -0.208 0.372
22 Ce 1 12.000 6.657 6.106 0.552 -0.763
23 Ce 1 12.000 6.631 6.127 0.505 -0.758
24 Ce 1 12.000 6.589 6.158 0.431 -0.747
25 Ce 1 12.000 6.666 6.099 0.567 -0.765
26 O 2 6.000 2.763 2.866 -0.103 0.371
27 O 2 6.000 2.807 2.819 -0.012 0.374
28 O 2 6.000 2.700 2.923 -0.223 0.377
29 O 2 6.000 2.749 2.875 -0.126 0.376
30 O 2 6.000 2.757 2.870 -0.113 0.373
31 O 2 6.000 2.710 2.918 -0.209 0.372
32 O 2 6.000 2.809 2.819 -0.010 0.372
33 O 2 6.000 2.732 2.888 -0.156 0.380
34 Ce 1 12.000 6.577 6.168 0.409 -0.745
35 Ce 1 12.000 6.125 6.621 -0.496 -0.746
36 Ce 1 12.000 6.579 6.165 0.414 -0.744
37 Ce 1 12.000 6.578 6.166 0.413 -0.744
38 O 2 6.000 2.711 2.915 -0.204 0.374
39 O 2 6.000 2.757 2.870 -0.114 0.373
40 O 2 6.000 2.764 2.864 -0.100 0.372
41 O 2 6.000 2.753 2.883 -0.130 0.364
42 O 2 6.000 2.764 2.865 -0.102 0.371
43 O 2 6.000 2.726 2.893 -0.167 0.381
44 O 2 6.000 2.700 2.925 -0.225 0.374
45 O 2 6.000 2.706 2.921 -0.216 0.373
46 Ce 1 12.000 6.131 6.616 -0.485 -0.747
47 Ce 1 12.000 6.583 6.164 0.419 -0.747
48 Ce 1 12.000 6.757 5.873 0.884 -0.630
49 Ce 1 12.000 6.589 6.158 0.432 -0.747
50 O 2 6.000 2.708 2.920 -0.212 0.373
51 O 2 6.000 2.704 2.923 -0.219 0.373
52 O 2 6.000 2.705 2.923 -0.218 0.372
53 O 2 6.000 2.704 2.920 -0.216 0.376
54 O 2 6.000 2.689 2.930 -0.242 0.381
55 O 2 6.000 2.708 2.919 -0.211 0.374
56 O 2 6.000 2.755 2.871 -0.116 0.374
57 O 2 6.000 2.704 2.922 -0.218 0.374
58 Ce 1 12.000 6.577 6.166 0.410 -0.743
59 Ce 1 12.000 6.581 6.163 0.418 -0.744
60 Ce 1 12.000 6.577 6.167 0.410 -0.744
61 Ce 1 12.000 6.586 6.160 0.426 -0.745
62 O 2 6.000 2.727 2.892 -0.165 0.382
63 O 2 6.000 2.751 2.899 -0.148 0.351
64 O 2 6.000 2.794 2.856 -0.062 0.350
65 O 2 6.000 2.733 2.910 -0.178 0.357
66 O 2 6.000 2.750 2.878 -0.129 0.372
67 O 2 6.000 2.677 2.943 -0.266 0.380
68 O 2 6.000 2.766 2.865 -0.099 0.370
69 Ce 1 12.000 6.737 5.887 0.851 -0.624
70 Ce 1 12.000 6.730 5.891 0.838 -0.621
71 Ce 1 12.000 6.674 6.096 0.578 -0.771
72 Ce 1 12.000 6.574 6.173 0.401 -0.747
73 O 2 6.000 2.713 2.915 -0.202 0.372
74 O 2 6.000 2.742 2.880 -0.138 0.377
75 O 2 6.000 2.706 2.918 -0.212 0.376
76 O 2 6.000 2.741 2.883 -0.142 0.376
77 O 2 6.000 2.758 2.870 -0.112 0.372
78 O 2 6.000 2.695 2.928 -0.233 0.377
79 O 2 6.000 2.762 2.867 -0.105 0.371
80 O 2 6.000 2.761 2.867 -0.106 0.372
81 Ce 1 12.000 6.595 6.152 0.442 -0.747
82 Ce 1 12.000 6.126 6.616 -0.490 -0.742
83 Ce 1 12.000 6.603 6.152 0.451 -0.754
84 Ce 1 12.000 6.125 6.616 -0.491 -0.741
85 O 2 6.000 2.757 2.870 -0.113 0.373
86 O 2 6.000 2.671 2.943 -0.271 0.386
87 O 2 6.000 2.755 2.871 -0.116 0.373
88 O 2 6.000 2.760 2.867 -0.107 0.372
89 O 2 6.000 2.756 2.872 -0.117 0.372
90 O 2 6.000 2.755 2.871 -0.116 0.374
91 O 2 6.000 2.705 2.921 -0.216 0.373
92 O 2 6.000 2.705 2.923 -0.218 0.373
93 Ce 1 12.000 6.129 6.614 -0.485 -0.743
94 Ce 1 12.000 6.580 6.165 0.415 -0.745
95 Ce 1 12.000 6.581 6.163 0.419 -0.744
96 Ce 1 12.000 6.675 6.093 0.583 -0.768
97 O 2 6.000 2.707 2.919 -0.213 0.374
98 O 2 6.000 2.696 2.927 -0.231 0.377
99 O 2 6.000 2.746 2.901 -0.155 0.353
100 O 2 6.000 2.683 2.934 -0.251 0.383
101 O 2 6.000 2.714 2.916 -0.202 0.371
102 O 2 6.000 2.707 2.921 -0.214 0.371
103 O 2 6.000 2.706 2.922 -0.216 0.372
104 O 2 6.000 2.691 2.931 -0.240 0.377
105 Ce 1 12.000 6.580 6.167 0.413 -0.747
106 Ce 1 12.000 6.581 6.164 0.418 -0.745
107 Ce 1 12.000 6.579 6.164 0.415 -0.744
108 Ce 1 12.000 6.631 6.124 0.507 -0.755
109 O 2 6.000 2.756 2.871 -0.115 0.373
110 O 2 6.000 2.701 2.923 -0.222 0.375
111 O 2 6.000 2.757 2.870 -0.113 0.372
112 O 2 6.000 2.705 2.922 -0.217 0.374
113 O 2 6.000 2.705 2.923 -0.218 0.373
114 O 2 6.000 2.756 2.871 -0.116 0.373
115 O 2 6.000 2.710 2.917 -0.207 0.373
116 O 2 6.000 2.756 2.870 -0.114 0.374
117 Ce 1 12.000 6.626 6.130 0.495 -0.756
118 Ce 1 12.000 6.629 6.127 0.502 -0.756
119 Ce 1 12.000 6.577 6.167 0.409 -0.744
120 Ce 1 12.000 6.585 6.160 0.425 -0.745
121 O 2 6.000 2.685 2.933 -0.249 0.382
122 O 2 6.000 2.672 2.943 -0.271 0.385
123 O 2 6.000 2.706 2.921 -0.215 0.374
124 O 2 6.000 2.713 2.917 -0.204 0.371
125 O 2 6.000 2.708 2.920 -0.212 0.372
126 O 2 6.000 2.710 2.917 -0.207 0.373
127 O 2 6.000 2.701 2.924 -0.223 0.375
128 O 2 6.000 2.680 2.939 -0.259 0.381
129 Ce 1 12.000 6.572 6.172 0.400 -0.743
130 Ce 1 12.000 6.572 6.171 0.401 -0.743
131 Ce 1 12.000 6.579 6.166 0.413 -0.744
132 Ce 1 12.000 6.672 6.094 0.578 -0.767
133 O 2 6.000 2.711 2.919 -0.208 0.370
134 O 2 6.000 2.710 2.918 -0.209 0.372
135 O 2 6.000 2.706 2.919 -0.213 0.374
136 O 2 6.000 2.681 2.938 -0.257 0.382
137 O 2 6.000 2.704 2.922 -0.218 0.374
138 O 2 6.000 2.678 2.937 -0.259 0.384
139 O 2 6.000 2.704 2.924 -0.220 0.371
140 O 2 6.000 2.705 2.920 -0.215 0.375
141 Ce 1 12.000 6.575 6.168 0.407 -0.743
142 Ce 1 12.000 6.677 6.091 0.586 -0.769
143 Ce 1 12.000 6.665 6.101 0.564 -0.766
144 Ce 1 12.000 6.587 6.161 0.426 -0.749
145 O 2 6.000 2.755 2.871 -0.116 0.374
146 O 2 6.000 2.752 2.873 -0.122 0.375
147 O 2 6.000 2.657 2.952 -0.295 0.391
148 O 2 6.000 2.699 2.926 -0.227 0.375
149 O 2 6.000 2.685 2.935 -0.250 0.380
150 O 2 6.000 2.708 2.922 -0.214 0.371
151 O 2 6.000 2.765 2.866 -0.101 0.369
152 O 2 6.000 2.746 2.880 -0.135 0.374
153 Ce 1 12.000 6.665 6.101 0.564 -0.766
154 Ce 1 12.000 6.629 6.127 0.501 -0.756
155 Ce 1 12.000 6.583 6.166 0.417 -0.749
156 Ce 1 12.000 6.615 6.139 0.476 -0.754
157 O 2 6.000 2.706 2.920 -0.214 0.374
158 O 2 6.000 2.755 2.871 -0.117 0.374
159 O 2 6.000 2.707 2.918 -0.211 0.374
160 O 2 6.000 2.759 2.869 -0.110 0.372
161 O 2 6.000 2.764 2.865 -0.102 0.371
162 O 2 6.000 2.707 2.920 -0.213 0.373
163 O 2 6.000 2.755 2.872 -0.118 0.373
164 O 2 6.000 2.703 2.922 -0.219 0.375
165 Ce 1 12.000 6.576 6.167 0.409 -0.744
166 Ce 1 12.000 6.131 6.612 -0.481 -0.743
167 Ce 1 12.000 6.579 6.164 0.415 -0.742
168 Ce 1 12.000 6.629 6.127 0.502 -0.757
169 O 2 6.000 2.707 2.918 -0.211 0.375
170 O 2 6.000 2.741 2.904 -0.163 0.356
171 O 2 6.000 2.705 2.921 -0.216 0.373
172 O 2 6.000 2.707 2.918 -0.212 0.375
173 O 2 6.000 2.714 2.915 -0.200 0.371
174 O 2 6.000 2.716 2.915 -0.199 0.369
175 O 2 6.000 2.708 2.920 -0.211 0.372
176 O 2 6.000 2.676 2.941 -0.265 0.383
177 Ce 1 12.000 6.570 6.173 0.397 -0.743
178 Ce 1 12.000 6.578 6.168 0.410 -0.746
179 Ce 1 12.000 6.574 6.169 0.405 -0.743
180 Ce 1 12.000 6.679 5.919 0.760 -0.598
181 O 2 6.000 2.730 2.902 -0.171 0.368
182 O 2 6.000 2.754 2.872 -0.117 0.374
183 O 2 6.000 2.704 2.922 -0.218 0.375
184 O 2 6.000 2.766 2.865 -0.099 0.369
185 O 2 6.000 2.756 2.870 -0.114 0.374
186 O 2 6.000 2.703 2.921 -0.218 0.376
187 O 2 6.000 2.752 2.873 -0.121 0.375
188 O 2 6.000 2.698 2.924 -0.227 0.378
189 Ce 1 12.000 6.592 6.156 0.435 -0.748
190 Ce 1 12.000 6.127 6.615 -0.488 -0.742
191 Ce 1 12.000 6.580 6.163 0.418 -0.743
192 Ce 1 12.000 6.590 6.155 0.435 -0.746
193 O 2 6.000 2.815 2.815 0.000 0.370
194 O 2 6.000 2.764 2.866 -0.102 0.370
195 O 2 6.000 2.758 2.870 -0.112 0.373
196 O 2 6.000 2.711 2.916 -0.205 0.374
197 O 2 6.000 2.716 2.913 -0.196 0.371
198 O 2 6.000 2.763 2.867 -0.104 0.371
199 O 2 6.000 2.765 2.865 -0.099 0.370
200 O 2 6.000 2.809 2.818 -0.009 0.373
201 Ce 1 12.000 6.574 6.169 0.405 -0.742
202 Ce 1 12.000 6.576 6.168 0.408 -0.743
203 Ce 1 12.000 6.580 6.164 0.416 -0.743
204 Ce 1 12.000 6.577 6.169 0.408 -0.746
205 O 2 6.000 2.709 2.917 -0.208 0.374
206 O 2 6.000 2.706 2.920 -0.214 0.374
207 O 2 6.000 2.753 2.874 -0.121 0.373
208 O 2 6.000 2.765 2.865 -0.100 0.371
209 O 2 6.000 2.754 2.872 -0.118 0.374
210 O 2 6.000 2.758 2.869 -0.110 0.373
211 O 2 6.000 2.711 2.917 -0.206 0.372
212 O 2 6.000 2.678 2.937 -0.259 0.384
213 Ce 1 12.000 6.127 6.615 -0.488 -0.743
214 Ce 1 12.000 6.578 6.166 0.412 -0.744
215 Ce 1 12.000 6.579 6.165 0.414 -0.744
216 Ce 1 12.000 6.598 6.150 0.449 -0.748
217 O 2 6.000 2.708 2.919 -0.211 0.374
218 O 2 6.000 2.699 2.925 -0.226 0.376
219 O 2 6.000 2.704 2.921 -0.217 0.374
220 O 2 6.000 2.704 2.920 -0.216 0.376
221 O 2 6.000 2.715 2.915 -0.200 0.370
222 O 2 6.000 2.711 2.917 -0.206 0.371
223 O 2 6.000 2.705 2.921 -0.216 0.374
224 O 2 6.000 2.711 2.916 -0.205 0.372
225 Ce 1 12.000 6.589 6.159 0.430 -0.748
226 Ce 1 12.000 6.572 6.171 0.401 -0.743
227 Ce 1 12.000 6.573 6.170 0.404 -0.743
228 Ce 1 12.000 6.566 6.175 0.391 -0.741
229 O 2 6.000 2.707 2.919 -0.212 0.374
230 O 2 6.000 2.710 2.917 -0.207 0.372
231 O 2 6.000 2.706 2.921 -0.216 0.373
232 O 2 6.000 2.702 2.923 -0.220 0.375
233 O 2 6.000 2.707 2.919 -0.212 0.374
234 O 2 6.000 2.692 2.929 -0.238 0.379
235 O 2 6.000 2.683 2.935 -0.252 0.382
236 O 2 6.000 2.715 2.914 -0.199 0.371
237 Ce 1 12.000 6.575 6.169 0.407 -0.744
238 Ce 1 12.000 6.609 6.143 0.466 -0.753
239 Ce 1 12.000 6.572 6.170 0.402 -0.742
240 Ce 1 12.000 6.593 6.155 0.438 -0.747
241 O 2 6.000 2.710 2.918 -0.208 0.373
242 O 2 6.000 2.700 2.924 -0.224 0.377
243 O 2 6.000 2.761 2.868 -0.107 0.371
244 O 2 6.000 2.746 2.879 -0.133 0.375
245 O 2 6.000 2.760 2.867 -0.107 0.372
246 O 2 6.000 2.733 2.887 -0.155 0.380
247 O 2 6.000 2.707 2.920 -0.213 0.374
248 O 2 6.000 2.709 2.917 -0.208 0.373
249 Ce 1 12.000 6.128 6.615 -0.487 -0.742
250 Ce 1 12.000 6.621 6.134 0.487 -0.755
251 Ce 1 12.000 6.575 6.169 0.406 -0.744
252 Ce 1 12.000 6.600 6.151 0.449 -0.752
253 O 2 6.000 2.693 2.930 -0.237 0.377
254 O 2 6.000 2.707 2.922 -0.215 0.371
255 O 2 6.000 2.689 2.931 -0.242 0.380
256 O 2 6.000 2.709 2.919 -0.210 0.372
257 O 2 6.000 2.761 2.867 -0.106 0.372
258 O 2 6.000 2.691 2.929 -0.239 0.380
259 O 2 6.000 2.682 2.936 -0.254 0.381
260 O 2 6.000 2.716 2.918 -0.201 0.366
261 Ce 1 12.000 6.578 6.166 0.412 -0.743
262 Ce 1 12.000 6.577 6.168 0.409 -0.745
263 Ce 1 12.000 6.653 6.108 0.545 -0.762
264 Ce 1 12.000 6.657 6.107 0.550 -0.764
265 O 2 6.000 2.708 2.921 -0.213 0.371
266 O 2 6.000 2.710 2.917 -0.207 0.374
267 O 2 6.000 2.719 2.912 -0.193 0.369
268 O 2 6.000 2.757 2.871 -0.113 0.372
269 O 2 6.000 2.704 2.922 -0.218 0.374
270 O 2 6.000 2.699 2.925 -0.226 0.376
271 O 2 6.000 2.686 2.933 -0.247 0.381
272 O 2 6.000 2.708 2.918 -0.210 0.373
273 Ce 1 12.000 6.576 6.168 0.408 -0.744
274 Ce 1 12.000 6.576 6.166 0.410 -0.742
275 Ce 1 12.000 6.654 6.110 0.544 -0.763
276 Ce 1 12.000 6.578 6.167 0.412 -0.745
277 O 2 6.000 2.707 2.920 -0.213 0.374
278 O 2 6.000 2.680 2.936 -0.256 0.384
279 O 2 6.000 2.705 2.921 -0.217 0.374
280 O 2 6.000 2.714 2.916 -0.203 0.370
281 O 2 6.000 2.710 2.917 -0.207 0.372
282 O 2 6.000 2.708 2.919 -0.211 0.373
283 O 2 6.000 2.708 2.918 -0.211 0.374
284 O 2 6.000 2.714 2.917 -0.202 0.369
285 Ce 1 12.000 6.588 6.162 0.425 -0.750
286 Ce 1 12.000 6.575 6.168 0.407 -0.743
287 Ce 1 12.000 6.570 6.173 0.397 -0.743
288 Ce 1 12.000 6.587 6.158 0.429 -0.745
289 O 2 6.000 2.714 2.915 -0.201 0.371
290 O 2 6.000 2.711 2.916 -0.204 0.373
291 O 2 6.000 2.756 2.870 -0.114 0.374
292 O 2 6.000 2.689 2.930 -0.241 0.381
293 O 2 6.000 2.711 2.917 -0.207 0.372
294 O 2 6.000 2.711 2.916 -0.204 0.373
295 O 2 6.000 2.703 2.921 -0.218 0.376
296 O 2 6.000 2.714 2.915 -0.201 0.371
297 Ce 1 12.000 6.575 6.168 0.407 -0.742
298 Ce 1 12.000 6.578 6.167 0.411 -0.744
299 Ce 1 12.000 6.576 6.167 0.409 -0.743
300 Ce 1 12.000 6.646 6.114 0.532 -0.760
301 O 2 6.000 2.690 2.930 -0.240 0.380
302 O 2 6.000 2.704 2.921 -0.217 0.376
303 O 2 6.000 2.680 2.937 -0.257 0.383
304 O 2 6.000 2.705 2.922 -0.217 0.373
305 O 2 6.000 2.711 2.919 -0.208 0.370
306 O 2 6.000 2.747 2.879 -0.132 0.374
307 O 2 6.000 2.716 2.913 -0.197 0.371
308 O 2 6.000 2.706 2.919 -0.213 0.375
309 Ce 1 12.000 6.643 6.117 0.526 -0.760
310 Ce 1 12.000 6.587 6.161 0.426 -0.748
311 Ce 1 12.000 6.574 6.169 0.405 -0.743
312 Ce 1 12.000 6.583 6.162 0.421 -0.745
313 O 2 6.000 2.767 2.863 -0.096 0.370
314 O 2 6.000 2.764 2.865 -0.101 0.371
315 O 2 6.000 2.708 2.919 -0.210 0.373
316 O 2 6.000 2.705 2.922 -0.217 0.373
317 O 2 6.000 2.702 2.924 -0.222 0.374
318 O 2 6.000 2.700 2.925 -0.224 0.375
319 O 2 6.000 2.754 2.872 -0.118 0.374
320 O 2 6.000 2.752 2.874 -0.122 0.375
321 Ce 1 12.000 6.634 6.125 0.509 -0.759
322 Ce 1 12.000 6.579 6.165 0.414 -0.744
323 Ce 1 12.000 6.581 6.164 0.416 -0.745
Total Charge -0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7649.339275436212120
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -7649.3392754362
Internal Pressure [bar] = 124930.2051695882
Used time = 84.988
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
CELL| Volume [angstrom^3]: 4437.672079
CELL| Vector a [angstrom]: 16.433 0.000 0.000 |a| = 16.433225
CELL| Vector b [angstrom]: 0.001 16.433 0.000 |b| = 16.432971
CELL| Vector c [angstrom]: 0.003 0.002 16.433 |c| = 16.432980
CELL| Angle (b,c), alpha [degree]: 89.992515
CELL| Angle (a,c), beta [degree]: 89.991199
CELL| Angle (a,b), gamma [degree]: 89.996550
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1977924 cutoff [a.u.] 250.00
count for grid 2: 1196852 cutoff [a.u.] 83.33
count for grid 3: 942119 cutoff [a.u.] 27.78
count for grid 4: 600860 cutoff [a.u.] 9.26
total gridlevel count : 4717755
PW_GRID| Information for grid number 5
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -112 112 Points: 225
PW_GRID| Bounds 2 -112 112 Points: 225
PW_GRID| Bounds 3 -112 112 Points: 225
PW_GRID| Volume element (a.u.^3) 0.2629E-02 Volume (a.u.^3) 29946.8960
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 118652.3 118800 118575
PW_GRID| G-Rays 527.3 528 527
PW_GRID| Real Space Points 118652.3 151875 101250
PW_GRID| Information for grid number 6
PW_GRID| Number of the reference grid 5
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -64 63 Points: 128
PW_GRID| Bounds 2 -64 63 Points: 128
PW_GRID| Bounds 3 -64 63 Points: 128
PW_GRID| Volume element (a.u.^3) 0.1428E-01 Volume (a.u.^3) 29946.8960
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 21845.3 21888 21760
PW_GRID| G-Rays 170.7 171 170
PW_GRID| Real Space Points 21845.3 32768 16384
PW_GRID| Information for grid number 7
PW_GRID| Number of the reference grid 5
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7099E-01 Volume (a.u.^3) 29946.8960
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 8
PW_GRID| Number of the reference grid 5
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3286 Volume (a.u.^3) 29946.8960
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -112 112 Points: 225
RS_GRID| Bounds 2 -112 112 Points: 225
RS_GRID| Bounds 3 -112 112 Points: 225
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 34
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 34
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 34
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.2 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.2 125 124
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 105.5 106 105
RS_GRID| Information for grid number 6
RS_GRID| Bounds 1 -64 63 Points: 128
RS_GRID| Bounds 2 -64 63 Points: 128
RS_GRID| Bounds 3 -64 63 Points: 128
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 31
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 31
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 31
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.0 94 94
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.0 94 94
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 83.3 84 83
RS_GRID| Information for grid number 7
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 8
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 15.9 0.00009286 -7649.6484535631 -7.65E+03
2 OT DIIS 0.80E-01 27.7 0.00007484 -7649.6601760612 -1.17E-02
3 OT DIIS 0.80E-01 27.7 0.00004467 -7649.6804698882 -2.03E-02
4 OT DIIS 0.80E-01 28.0 0.00003174 -7649.6907874991 -1.03E-02
5 OT DIIS 0.80E-01 27.7 0.00002617 -7649.6988007716 -8.01E-03
6 OT DIIS 0.80E-01 27.7 0.00002355 -7649.7046700129 -5.87E-03
7 OT DIIS 0.80E-01 27.7 0.00002167 -7649.7092579534 -4.59E-03
8 OT DIIS 0.80E-01 28.0 0.00001882 -7649.7167590780 -7.50E-03
9 OT DIIS 0.80E-01 28.1 0.00001653 -7649.7233761519 -6.62E-03
10 OT DIIS 0.80E-01 28.2 0.00001598 -7649.7250998808 -1.72E-03
11 OT DIIS 0.80E-01 27.9 0.00001504 -7649.7287675806 -3.67E-03
12 OT DIIS 0.80E-01 28.0 0.00001446 -7649.7318360392 -3.07E-03
13 OT DIIS 0.80E-01 27.9 0.00001414 -7649.7339371659 -2.10E-03
14 OT DIIS 0.80E-01 28.0 0.00001373 -7649.7369186939 -2.98E-03
15 OT DIIS 0.80E-01 27.9 0.00001342 -7649.7393587892 -2.44E-03
16 OT DIIS 0.80E-01 28.0 0.00001305 -7649.7426054726 -3.25E-03
17 OT DIIS 0.80E-01 28.2 0.00001263 -7649.7461361459 -3.53E-03
18 OT DIIS 0.80E-01 27.9 0.00001216 -7649.7500541896 -3.92E-03
19 OT DIIS 0.80E-01 28.3 0.00001197 -7649.7517662546 -1.71E-03
20 OT DIIS 0.80E-01 27.9 0.00001175 -7649.7539136331 -2.15E-03
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -2585.9999999997 0.0000000003
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000003
Total charge density g-space grids: 0.0000000003
Overlap energy of the core charge distribution: 0.00000000013623
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4479.34163548843026
Hartree energy: 6481.25494692990378
Exchange-correlation energy: -1322.58320768745466
Total energy: -7649.75391363309427
outer SCF iter = 1 RMS gradient = 0.12E-04 energy = -7649.7539136331
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 58.3 0.00001155 -7649.7556551210 -1.74E-03
2 OT DIIS 0.80E-01 27.6 0.00001149 -7649.7558568027 -2.02E-04
3 OT DIIS 0.80E-01 27.7 0.00001133 -7649.7569456156 -1.09E-03
4 OT DIIS 0.80E-01 27.7 0.00001114 -7649.7590682844 -2.12E-03
5 OT DIIS 0.80E-01 27.7 0.00001045 -7649.7646574317 -5.59E-03
6 OT DIIS 0.80E-01 28.0 0.00000996 -7649.7677124732 -3.06E-03
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -2585.9999999996 0.0000000004
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000003
Total charge density g-space grids: 0.0000000003
Overlap energy of the core charge distribution: 0.00000000013623
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4481.62966889780910
Hartree energy: 6479.27129229453840
Exchange-correlation energy: -1322.90138530158993
Total energy: -7649.76771247321631
outer SCF iter = 2 RMS gradient = 0.10E-04 energy = -7649.7677124732
outer SCF loop converged in 2 iterations or 26 steps
Integrated absolute spin density : 124.3260430000
Ideal and single determinant S**2 : 2.000000 45.552682
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_1.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_1.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.880135 5.146478 0.973388 0.733657
2 O 2 3.174000 3.326870 -0.500869 -0.152870
3 O 2 3.056160 3.427385 -0.483544 -0.371225
4 O 2 3.189206 3.316921 -0.506127 -0.127715
5 O 2 3.109254 3.393266 -0.502519 -0.284012
6 O 2 3.072654 3.416490 -0.489144 -0.343837
7 O 2 3.177301 3.326783 -0.504084 -0.149483
8 O 2 3.099129 3.398941 -0.498071 -0.299812
9 O 2 3.167224 3.336158 -0.503382 -0.168934
10 Ce 1 5.779360 5.216083 1.004557 0.563278
11 Ce 1 5.895015 5.133746 0.971240 0.761269
12 Ce 1 5.774975 5.217634 1.007391 0.557341
13 Ce 1 5.878598 5.143723 0.977679 0.734875
14 O 2 3.102574 3.397170 -0.499744 -0.294596
15 O 2 3.095975 3.402655 -0.498630 -0.306680
16 O 2 3.094951 3.402516 -0.497467 -0.307565
17 O 2 3.098686 3.400349 -0.499035 -0.301663
18 O 2 3.038722 3.438771 -0.477493 -0.400049
19 O 2 3.106047 3.394613 -0.500660 -0.288565
20 O 2 3.101908 3.399230 -0.501139 -0.297322
21 O 2 3.106862 3.395421 -0.502283 -0.288559
22 Ce 1 5.890759 5.139390 0.969851 0.751370
23 Ce 1 5.865189 5.155726 0.979085 0.709463
24 Ce 1 5.814737 5.187766 0.997498 0.626971
25 Ce 1 5.880416 5.146281 0.973303 0.734135
26 O 2 3.184170 3.320555 -0.504724 -0.136385
27 O 2 3.242231 3.261738 -0.503969 -0.019508
28 O 2 3.093424 3.404063 -0.497487 -0.310639
29 O 2 3.149660 3.346945 -0.496605 -0.197285
30 O 2 3.170041 3.334167 -0.504208 -0.164126
31 O 2 3.104781 3.396612 -0.501393 -0.291832
32 O 2 3.250448 3.255249 -0.505697 -0.004802
33 O 2 3.134723 3.358018 -0.492741 -0.223296
34 Ce 1 5.782544 5.210992 1.006464 0.571551
35 Ce 1 5.224581 5.763682 1.011737 -0.539102
36 Ce 1 5.781269 5.214758 1.003973 0.566511
37 Ce 1 5.781300 5.208024 1.010675 0.573276
38 O 2 3.117080 3.382792 -0.499872 -0.265712
39 O 2 3.168658 3.334334 -0.502991 -0.165676
40 O 2 3.184922 3.317686 -0.502608 -0.132764
41 O 2 3.173078 3.348581 -0.521659 -0.175503
42 O 2 3.179281 3.326353 -0.505633 -0.147072
43 O 2 3.124768 3.360830 -0.485598 -0.236062
44 O 2 3.092109 3.402152 -0.494261 -0.310044
45 O 2 3.102049 3.399134 -0.501183 -0.297085
46 Ce 1 5.236495 5.749082 1.014423 -0.512587
47 Ce 1 5.782380 5.210819 1.006801 0.571561
48 Ce 1 6.035430 5.091872 0.872698 0.943558
49 Ce 1 5.837991 5.174704 0.987305 0.663287
50 O 2 3.077403 3.413660 -0.491064 -0.336257
51 O 2 3.096881 3.401058 -0.497939 -0.304177
52 O 2 3.103357 3.397639 -0.500995 -0.294282
53 O 2 3.094796 3.402985 -0.497781 -0.308189
54 O 2 3.079637 3.412694 -0.492330 -0.333057
55 O 2 3.104252 3.396133 -0.500386 -0.291881
56 O 2 3.169649 3.333630 -0.503279 -0.163980
57 O 2 3.094610 3.402402 -0.497012 -0.307792
58 Ce 1 5.782540 5.212059 1.005401 0.570482
59 Ce 1 5.778264 5.214200 1.007536 0.564063
60 Ce 1 5.776576 5.218216 1.005208 0.558360
61 Ce 1 5.798845 5.197695 1.003461 0.601150
62 O 2 3.128204 3.362358 -0.490562 -0.234155
63 O 2 3.163756 3.369555 -0.533311 -0.205800
64 O 2 3.224522 3.309367 -0.533889 -0.084845
65 O 2 3.140716 3.384843 -0.525559 -0.244127
66 O 2 3.168098 3.328945 -0.497044 -0.160847
67 O 2 3.060652 3.422239 -0.482891 -0.361587
68 O 2 3.178490 3.321252 -0.499742 -0.142762
69 Ce 1 6.021800 5.095911 0.882290 0.925889
70 Ce 1 6.017685 5.098454 0.883861 0.919230
71 Ce 1 5.883492 5.139996 0.976513 0.743496
72 Ce 1 5.782610 5.204799 1.012591 0.577811
73 O 2 3.096786 3.400833 -0.497619 -0.304048
74 O 2 3.133594 3.357606 -0.491200 -0.224012
75 O 2 3.100862 3.397954 -0.498816 -0.297092
76 O 2 3.126066 3.364223 -0.490290 -0.238157
77 O 2 3.164652 3.336535 -0.501187 -0.171883
78 O 2 3.086247 3.405407 -0.491653 -0.319160
79 O 2 3.177760 3.325860 -0.503620 -0.148100
80 O 2 3.180730 3.325560 -0.506290 -0.144831
81 Ce 1 5.823784 5.182070 0.994145 0.641714
82 Ce 1 5.235261 5.754599 1.010140 -0.519339
83 Ce 1 5.842282 5.167963 0.989756 0.674319
84 Ce 1 5.225706 5.762157 1.012137 -0.536451
85 O 2 3.178776 3.324030 -0.502806 -0.145253
86 O 2 3.039338 3.437029 -0.476367 -0.397690
87 O 2 3.170204 3.333148 -0.503352 -0.162943
88 O 2 3.174699 3.329443 -0.504141 -0.154744
89 O 2 3.170834 3.333168 -0.504003 -0.162334
90 O 2 3.170177 3.332702 -0.502879 -0.162526
91 O 2 3.103456 3.397792 -0.501248 -0.294336
92 O 2 3.105019 3.397494 -0.502513 -0.292475
93 Ce 1 5.227881 5.762691 1.009428 -0.534809
94 Ce 1 5.783054 5.209697 1.007250 0.573357
95 Ce 1 5.773860 5.218029 1.008111 0.555831
96 Ce 1 5.889209 5.135453 0.975338 0.753756
97 O 2 3.090908 3.399212 -0.490120 -0.308304
98 O 2 3.089126 3.406422 -0.495549 -0.317296
99 O 2 3.159140 3.372233 -0.531373 -0.213093
100 O 2 3.071950 3.416701 -0.488651 -0.344751
101 O 2 3.105912 3.396753 -0.502665 -0.290841
102 O 2 3.104499 3.394428 -0.498928 -0.289929
103 O 2 3.105700 3.396843 -0.502544 -0.291143
104 O 2 3.077560 3.410700 -0.488260 -0.333140
105 Ce 1 5.783849 5.207690 1.008461 0.576159
106 Ce 1 5.785251 5.208570 1.006179 0.576681
107 Ce 1 5.785191 5.210201 1.004608 0.574990
108 Ce 1 5.869531 5.153611 0.976857 0.715920
109 O 2 3.174289 3.328730 -0.503019 -0.154441
110 O 2 3.076202 3.414444 -0.490646 -0.338242
111 O 2 3.150951 3.345391 -0.496342 -0.194440
112 O 2 3.095931 3.402144 -0.498075 -0.306212
113 O 2 3.098963 3.401080 -0.500043 -0.302117
114 O 2 3.173101 3.330181 -0.503282 -0.157080
115 O 2 3.108180 3.393501 -0.501681 -0.285320
116 O 2 3.168568 3.335107 -0.503675 -0.166540
117 Ce 1 5.858365 5.160751 0.980883 0.697614
118 Ce 1 5.869205 5.155630 0.975165 0.713575
119 Ce 1 5.778911 5.212300 1.008789 0.566610
120 Ce 1 5.782413 5.211835 1.005752 0.570579
121 O 2 3.064910 3.421861 -0.486771 -0.356951
122 O 2 3.053936 3.429709 -0.483645 -0.375773
123 O 2 3.103016 3.397853 -0.500869 -0.294837
124 O 2 3.107279 3.395424 -0.502704 -0.288145
125 O 2 3.100699 3.400008 -0.500707 -0.299310
126 O 2 3.107014 3.396298 -0.503311 -0.289284
127 O 2 3.093781 3.404344 -0.498125 -0.310563
128 O 2 3.068506 3.420286 -0.488792 -0.351780
129 Ce 1 5.781436 5.214001 1.004562 0.567435
130 Ce 1 5.786104 5.210035 1.003861 0.576070
131 Ce 1 5.785847 5.210285 1.003869 0.575562
132 Ce 1 5.883718 5.142247 0.974036 0.741471
133 O 2 3.106483 3.395529 -0.502012 -0.289045
134 O 2 3.108237 3.394535 -0.502772 -0.286298
135 O 2 3.102763 3.399445 -0.502208 -0.296683
136 O 2 3.064818 3.422191 -0.487009 -0.357373
137 O 2 3.089122 3.406404 -0.495525 -0.317282
138 O 2 3.058171 3.426159 -0.484329 -0.367988
139 O 2 3.098544 3.401146 -0.499691 -0.302602
140 O 2 3.074884 3.414501 -0.489385 -0.339617
141 Ce 1 5.787806 5.207473 1.004721 0.580333
142 Ce 1 5.890992 5.136726 0.972282 0.754267
143 Ce 1 5.890089 5.138474 0.971438 0.751615
144 Ce 1 5.781876 5.206024 1.012099 0.575852
145 O 2 3.171191 3.329948 -0.501139 -0.158757
146 O 2 3.164861 3.337009 -0.501870 -0.172149
147 O 2 3.034671 3.440911 -0.475582 -0.406239
148 O 2 3.069294 3.418948 -0.488242 -0.349654
149 O 2 3.058925 3.425966 -0.484891 -0.367041
150 O 2 3.085957 3.409671 -0.495628 -0.323714
151 O 2 3.185721 3.315395 -0.501116 -0.129674
152 O 2 3.159981 3.342733 -0.502714 -0.182752
153 Ce 1 5.891177 5.138979 0.969844 0.752198
154 Ce 1 5.862494 5.153726 0.983781 0.708768
155 Ce 1 5.784247 5.208067 1.007686 0.576180
156 Ce 1 5.852778 5.160808 0.986414 0.691970
157 O 2 3.086750 3.408226 -0.494976 -0.321476
158 O 2 3.167793 3.335174 -0.502967 -0.167382
159 O 2 3.100566 3.399135 -0.499701 -0.298568
160 O 2 3.173098 3.329921 -0.503020 -0.156823
161 O 2 3.165456 3.335251 -0.500707 -0.169795
162 O 2 3.103888 3.397468 -0.501356 -0.293580
163 O 2 3.166869 3.335961 -0.502830 -0.169092
164 O 2 3.091457 3.406327 -0.497784 -0.314871
165 Ce 1 5.780295 5.212263 1.007443 0.568032
166 Ce 1 5.231401 5.758903 1.009697 -0.527502
167 Ce 1 5.783627 5.211648 1.004725 0.571979
168 Ce 1 5.851903 5.162096 0.986001 0.689807
169 O 2 3.106766 3.389024 -0.495790 -0.282259
170 O 2 3.156553 3.374033 -0.530586 -0.217480
171 O 2 3.098344 3.400468 -0.498812 -0.302123
172 O 2 3.098797 3.399385 -0.498182 -0.300588
173 O 2 3.106865 3.396746 -0.503611 -0.289881
174 O 2 3.119559 3.388151 -0.507710 -0.268591
175 O 2 3.103860 3.393669 -0.497529 -0.289810
176 O 2 3.062391 3.420447 -0.482838 -0.358056
177 Ce 1 5.784289 5.211976 1.003735 0.572313
178 Ce 1 5.777242 5.213247 1.009511 0.563995
179 Ce 1 5.777154 5.215814 1.007032 0.561340
180 Ce 1 5.975808 5.127158 0.897034 0.848650
181 O 2 3.135803 3.368886 -0.504690 -0.233083
182 O 2 3.164315 3.337088 -0.501403 -0.172773
183 O 2 3.096842 3.401467 -0.498309 -0.304625
184 O 2 3.156120 3.341781 -0.497900 -0.185661
185 O 2 3.169998 3.332602 -0.502600 -0.162604
186 O 2 3.093058 3.403182 -0.496240 -0.310124
187 O 2 3.160645 3.338293 -0.498938 -0.177647
188 O 2 3.068243 3.418384 -0.486627 -0.350141
189 Ce 1 5.842917 5.173303 0.983780 0.669614
190 Ce 1 5.236381 5.753064 1.010554 -0.516683
191 Ce 1 5.778485 5.213844 1.007670 0.564641
192 Ce 1 5.814073 5.189434 0.996493 0.624639
193 O 2 3.250752 3.254577 -0.505328 -0.003825
194 O 2 3.180410 3.324217 -0.504626 -0.143807
195 O 2 3.170356 3.333837 -0.504193 -0.163481
196 O 2 3.108084 3.393720 -0.501805 -0.285636
197 O 2 3.105353 3.395322 -0.500674 -0.289969
198 O 2 3.181894 3.323538 -0.505431 -0.141644
199 O 2 3.182573 3.324737 -0.507311 -0.142164
200 O 2 3.243266 3.261111 -0.504377 -0.017846
201 Ce 1 5.773671 5.217250 1.009078 0.556421
202 Ce 1 5.775259 5.216745 1.007996 0.558514
203 Ce 1 5.771465 5.219364 1.009171 0.552101
204 Ce 1 5.777290 5.211458 1.011252 0.565832
205 O 2 3.110595 3.392950 -0.503544 -0.282355
206 O 2 3.103828 3.397793 -0.501621 -0.293965
207 O 2 3.170330 3.333812 -0.504142 -0.163481
208 O 2 3.186579 3.320801 -0.507380 -0.134221
209 O 2 3.159952 3.338774 -0.498726 -0.178821
210 O 2 3.170495 3.332541 -0.503036 -0.162046
211 O 2 3.108822 3.393030 -0.501852 -0.284208
212 O 2 3.065449 3.418089 -0.483538 -0.352639
213 Ce 1 5.235633 5.752763 1.011604 -0.517130
214 Ce 1 5.783164 5.209817 1.007019 0.573347
215 Ce 1 5.767745 5.221605 1.010649 0.546140
216 Ce 1 5.842489 5.172171 0.985340 0.670319
217 O 2 3.099822 3.399416 -0.499238 -0.299593
218 O 2 3.089454 3.406063 -0.495517 -0.316608
219 O 2 3.095426 3.401937 -0.497363 -0.306511
220 O 2 3.096529 3.402125 -0.498653 -0.305596
221 O 2 3.101079 3.400682 -0.501761 -0.299603
222 O 2 3.103472 3.397223 -0.500695 -0.293751
223 O 2 3.084231 3.410146 -0.494376 -0.325915
224 O 2 3.106443 3.395606 -0.502048 -0.289163
225 Ce 1 5.820160 5.185955 0.993885 0.634205
226 Ce 1 5.791407 5.207731 1.000863 0.583676
227 Ce 1 5.780990 5.212630 1.006380 0.568360
228 Ce 1 5.773207 5.217428 1.009366 0.555779
229 O 2 3.094901 3.404226 -0.499127 -0.309325
230 O 2 3.113085 3.392097 -0.505182 -0.279013
231 O 2 3.095640 3.402925 -0.498566 -0.307285
232 O 2 3.095119 3.404229 -0.499348 -0.309110
233 O 2 3.098228 3.400083 -0.498311 -0.301855
234 O 2 3.064799 3.422021 -0.486820 -0.357222
235 O 2 3.052374 3.430221 -0.482595 -0.377847
236 O 2 3.107823 3.394270 -0.502092 -0.286447
237 Ce 1 5.785438 5.206973 1.007589 0.578465
238 Ce 1 5.852485 5.166865 0.980650 0.685620
239 Ce 1 5.788323 5.211066 1.000610 0.577257
240 Ce 1 5.829968 5.179824 0.990208 0.650144
241 O 2 3.097836 3.402756 -0.500592 -0.304920
242 O 2 3.089705 3.406339 -0.496044 -0.316635
243 O 2 3.175617 3.328889 -0.504506 -0.153272
244 O 2 3.159485 3.342165 -0.501650 -0.182679
245 O 2 3.154743 3.342254 -0.496997 -0.187512
246 O 2 3.136722 3.356229 -0.492951 -0.219507
247 O 2 3.102168 3.399055 -0.501224 -0.296887
248 O 2 3.085605 3.408591 -0.494196 -0.322985
249 Ce 1 5.232517 5.758289 1.009194 -0.525771
250 Ce 1 5.857253 5.162198 0.980550 0.695055
251 Ce 1 5.779516 5.212484 1.008001 0.567032
252 Ce 1 5.841784 5.167502 0.990715 0.674282
253 O 2 3.082006 3.411158 -0.493164 -0.329151
254 O 2 3.102415 3.398606 -0.501021 -0.296190
255 O 2 3.066798 3.420414 -0.487212 -0.353616
256 O 2 3.105343 3.397037 -0.502380 -0.291694
257 O 2 3.183109 3.320006 -0.503115 -0.136897
258 O 2 3.075326 3.415481 -0.490807 -0.340155
259 O 2 3.065533 3.421836 -0.487369 -0.356303
260 O 2 3.111480 3.393283 -0.504763 -0.281803
261 Ce 1 5.784016 5.208821 1.007162 0.575195
262 Ce 1 5.778486 5.214140 1.007374 0.564345
263 Ce 1 5.884916 5.144682 0.970401 0.740234
264 Ce 1 5.875675 5.145294 0.979031 0.730380
265 O 2 3.102368 3.398141 -0.500509 -0.295773
266 O 2 3.101054 3.398864 -0.499918 -0.297809
267 O 2 3.100718 3.398933 -0.499651 -0.298216
268 O 2 3.171978 3.330638 -0.502616 -0.158660
269 O 2 3.099433 3.400143 -0.499576 -0.300710
270 O 2 3.089518 3.406291 -0.495809 -0.316773
271 O 2 3.068271 3.419341 -0.487612 -0.351070
272 O 2 3.100707 3.399086 -0.499793 -0.298379
273 Ce 1 5.781143 5.213393 1.005464 0.567750
274 Ce 1 5.785931 5.210620 1.003448 0.575311
275 Ce 1 5.875556 5.146232 0.978212 0.729324
276 Ce 1 5.803908 5.194247 1.001845 0.609661
277 O 2 3.077349 3.413665 -0.491014 -0.336317
278 O 2 3.055372 3.428465 -0.483837 -0.373092
279 O 2 3.100551 3.398754 -0.499305 -0.298202
280 O 2 3.109898 3.393184 -0.503082 -0.283285
281 O 2 3.107993 3.394248 -0.502241 -0.286255
282 O 2 3.104233 3.397216 -0.501449 -0.292983
283 O 2 3.103595 3.398665 -0.502261 -0.295070
284 O 2 3.099282 3.401044 -0.500326 -0.301761
285 Ce 1 5.784775 5.204388 1.010837 0.580387
286 Ce 1 5.780767 5.212507 1.006727 0.568260
287 Ce 1 5.781906 5.212626 1.005468 0.569280
288 Ce 1 5.829317 5.180396 0.990287 0.648921
289 O 2 3.102926 3.397790 -0.500716 -0.294864
290 O 2 3.105202 3.395685 -0.500886 -0.290483
291 O 2 3.167558 3.334480 -0.502038 -0.166922
292 O 2 3.075542 3.414786 -0.490328 -0.339245
293 O 2 3.112161 3.392634 -0.504795 -0.280473
294 O 2 3.109222 3.394355 -0.503577 -0.285133
295 O 2 3.091658 3.405041 -0.496699 -0.313383
296 O 2 3.091783 3.404124 -0.495907 -0.312341
297 Ce 1 5.778398 5.217947 1.003655 0.560451
298 Ce 1 5.785014 5.204602 1.010384 0.580412
299 Ce 1 5.781371 5.213300 1.005329 0.568071
300 Ce 1 5.877869 5.146665 0.975467 0.731204
301 O 2 3.067404 3.421043 -0.488448 -0.353639
302 O 2 3.091668 3.403490 -0.495159 -0.311822
303 O 2 3.067948 3.419976 -0.487924 -0.352028
304 O 2 3.094037 3.402629 -0.496666 -0.308593
305 O 2 3.099251 3.400071 -0.499323 -0.300820
306 O 2 3.142033 3.355072 -0.497106 -0.213039
307 O 2 3.117340 3.389085 -0.506425 -0.271745
308 O 2 3.100938 3.400022 -0.500960 -0.299084
309 Ce 1 5.867169 5.156121 0.976709 0.711048
310 Ce 1 5.832540 5.178805 0.988654 0.653735
311 Ce 1 5.782361 5.212572 1.005067 0.569789
312 Ce 1 5.825431 5.184133 0.990436 0.641298
313 O 2 3.167068 3.334134 -0.501202 -0.167066
314 O 2 3.181737 3.325537 -0.507274 -0.143799
315 O 2 3.108079 3.395043 -0.503122 -0.286964
316 O 2 3.099021 3.400134 -0.499155 -0.301113
317 O 2 3.078168 3.413190 -0.491358 -0.335022
318 O 2 3.097438 3.401533 -0.498971 -0.304095
319 O 2 3.168114 3.333266 -0.501379 -0.165152
320 O 2 3.159369 3.340015 -0.499384 -0.180646
321 Ce 1 5.870026 5.149143 0.980831 0.720882
322 Ce 1 5.778749 5.216894 1.004357 0.561855
323 Ce 1 5.782918 5.209890 1.007191 0.573028
# Total charge and spin 1294.000000 1292.000000 -0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.697 6.033 0.664 -0.731
2 O 2 6.000 2.757 2.886 -0.129 0.357
3 O 2 6.000 2.656 2.973 -0.317 0.372
4 O 2 6.000 2.769 2.877 -0.108 0.354
5 O 2 6.000 2.699 2.943 -0.244 0.357
6 O 2 6.000 2.671 2.962 -0.292 0.367
7 O 2 6.000 2.757 2.886 -0.129 0.356
8 O 2 6.000 2.692 2.948 -0.257 0.360
9 O 2 6.000 2.750 2.895 -0.145 0.356
10 Ce 1 12.000 6.604 6.108 0.496 -0.713
11 Ce 1 12.000 6.711 6.028 0.683 -0.739
12 Ce 1 12.000 6.605 6.108 0.497 -0.713
13 Ce 1 12.000 6.693 6.039 0.653 -0.732
14 O 2 6.000 2.695 2.947 -0.252 0.358
15 O 2 6.000 2.688 2.951 -0.264 0.361
16 O 2 6.000 2.688 2.952 -0.263 0.360
17 O 2 6.000 2.693 2.951 -0.258 0.357
18 O 2 6.000 2.642 2.981 -0.339 0.376
19 O 2 6.000 2.697 2.944 -0.247 0.358
20 O 2 6.000 2.695 2.948 -0.254 0.357
21 O 2 6.000 2.697 2.945 -0.248 0.357
22 Ce 1 12.000 6.698 6.042 0.656 -0.740
23 Ce 1 12.000 6.676 6.059 0.617 -0.734
24 Ce 1 12.000 6.634 6.091 0.543 -0.725
25 Ce 1 12.000 6.693 6.038 0.655 -0.731
26 O 2 6.000 2.764 2.881 -0.118 0.355
27 O 2 6.000 2.812 2.830 -0.017 0.358
28 O 2 6.000 2.686 2.952 -0.267 0.362
29 O 2 6.000 2.735 2.902 -0.167 0.363
30 O 2 6.000 2.750 2.892 -0.141 0.358
31 O 2 6.000 2.696 2.946 -0.251 0.358
32 O 2 6.000 2.820 2.824 -0.004 0.355
33 O 2 6.000 2.722 2.912 -0.189 0.366
34 Ce 1 12.000 6.603 6.112 0.491 -0.715
35 Ce 1 12.000 6.070 6.642 -0.572 -0.713
36 Ce 1 12.000 6.605 6.109 0.496 -0.714
37 Ce 1 12.000 6.606 6.102 0.504 -0.709
38 O 2 6.000 2.706 2.935 -0.229 0.359
39 O 2 6.000 2.749 2.892 -0.143 0.358
40 O 2 6.000 2.765 2.879 -0.115 0.356
41 O 2 6.000 2.753 2.904 -0.151 0.343
42 O 2 6.000 2.760 2.885 -0.124 0.355
43 O 2 6.000 2.716 2.916 -0.200 0.367
44 O 2 6.000 2.686 2.952 -0.267 0.362
45 O 2 6.000 2.694 2.949 -0.255 0.357
46 Ce 1 12.000 6.080 6.638 -0.558 -0.717
47 Ce 1 12.000 6.610 6.107 0.503 -0.717
48 Ce 1 12.000 6.755 5.849 0.906 -0.604
49 Ce 1 12.000 6.647 6.076 0.571 -0.724
50 O 2 6.000 2.676 2.959 -0.283 0.365
51 O 2 6.000 2.691 2.950 -0.260 0.359
52 O 2 6.000 2.696 2.948 -0.252 0.355
53 O 2 6.000 2.687 2.951 -0.264 0.362
54 O 2 6.000 2.675 2.959 -0.284 0.366
55 O 2 6.000 2.696 2.946 -0.251 0.358
56 O 2 6.000 2.750 2.892 -0.142 0.359
57 O 2 6.000 2.688 2.952 -0.264 0.360
58 Ce 1 12.000 6.603 6.112 0.491 -0.714
59 Ce 1 12.000 6.604 6.111 0.493 -0.715
60 Ce 1 12.000 6.601 6.112 0.490 -0.713
61 Ce 1 12.000 6.622 6.093 0.529 -0.714
62 O 2 6.000 2.717 2.916 -0.199 0.367
63 O 2 6.000 2.744 2.923 -0.179 0.333
64 O 2 6.000 2.796 2.871 -0.075 0.332
65 O 2 6.000 2.725 2.936 -0.211 0.339
66 O 2 6.000 2.753 2.891 -0.138 0.357
67 O 2 6.000 2.662 2.970 -0.308 0.368
68 O 2 6.000 2.760 2.884 -0.124 0.357
69 Ce 1 12.000 6.740 5.862 0.878 -0.602
70 Ce 1 12.000 6.728 5.870 0.858 -0.598
71 Ce 1 12.000 6.702 6.040 0.662 -0.742
72 Ce 1 12.000 6.602 6.109 0.492 -0.711
73 O 2 6.000 2.691 2.949 -0.258 0.360
74 O 2 6.000 2.722 2.911 -0.190 0.367
75 O 2 6.000 2.692 2.947 -0.255 0.361
76 O 2 6.000 2.716 2.918 -0.202 0.366
77 O 2 6.000 2.748 2.893 -0.145 0.359
78 O 2 6.000 2.682 2.956 -0.274 0.362
79 O 2 6.000 2.758 2.886 -0.128 0.355
80 O 2 6.000 2.759 2.885 -0.125 0.356
81 Ce 1 12.000 6.647 6.079 0.568 -0.726
82 Ce 1 12.000 6.074 6.637 -0.563 -0.711
83 Ce 1 12.000 6.665 6.072 0.593 -0.737
84 Ce 1 12.000 6.063 6.642 -0.579 -0.704
85 O 2 6.000 2.759 2.884 -0.125 0.357
86 O 2 6.000 2.643 2.980 -0.337 0.378
87 O 2 6.000 2.751 2.891 -0.141 0.358
88 O 2 6.000 2.754 2.888 -0.134 0.357
89 O 2 6.000 2.752 2.892 -0.140 0.356
90 O 2 6.000 2.751 2.891 -0.140 0.358
91 O 2 6.000 2.696 2.947 -0.252 0.357
92 O 2 6.000 2.697 2.947 -0.251 0.356
93 Ce 1 12.000 6.073 6.637 -0.564 -0.711
94 Ce 1 12.000 6.604 6.112 0.492 -0.716
95 Ce 1 12.000 6.605 6.109 0.496 -0.714
96 Ce 1 12.000 6.699 6.033 0.665 -0.732
97 O 2 6.000 2.686 2.948 -0.262 0.366
98 O 2 6.000 2.684 2.955 -0.271 0.361
99 O 2 6.000 2.741 2.926 -0.184 0.333
100 O 2 6.000 2.668 2.962 -0.294 0.369
101 O 2 6.000 2.699 2.946 -0.247 0.355
102 O 2 6.000 2.696 2.946 -0.250 0.358
103 O 2 6.000 2.697 2.947 -0.250 0.356
104 O 2 6.000 2.675 2.960 -0.285 0.365
105 Ce 1 12.000 6.604 6.113 0.490 -0.717
106 Ce 1 12.000 6.606 6.111 0.495 -0.716
107 Ce 1 12.000 6.603 6.110 0.493 -0.713
108 Ce 1 12.000 6.687 6.042 0.646 -0.729
109 O 2 6.000 2.755 2.888 -0.133 0.357
110 O 2 6.000 2.673 2.961 -0.287 0.366
111 O 2 6.000 2.737 2.901 -0.164 0.362
112 O 2 6.000 2.691 2.951 -0.260 0.358
113 O 2 6.000 2.692 2.951 -0.259 0.357
114 O 2 6.000 2.754 2.890 -0.135 0.356
115 O 2 6.000 2.698 2.943 -0.245 0.358
116 O 2 6.000 2.749 2.893 -0.144 0.358
117 Ce 1 12.000 6.676 6.058 0.618 -0.734
118 Ce 1 12.000 6.684 6.053 0.630 -0.737
119 Ce 1 12.000 6.601 6.114 0.487 -0.714
120 Ce 1 12.000 6.611 6.099 0.513 -0.710
121 O 2 6.000 2.662 2.967 -0.305 0.371
122 O 2 6.000 2.654 2.975 -0.320 0.371
123 O 2 6.000 2.695 2.948 -0.253 0.357
124 O 2 6.000 2.698 2.946 -0.248 0.357
125 O 2 6.000 2.693 2.949 -0.257 0.358
126 O 2 6.000 2.696 2.946 -0.249 0.358
127 O 2 6.000 2.687 2.953 -0.267 0.360
128 O 2 6.000 2.668 2.967 -0.299 0.365
129 Ce 1 12.000 6.597 6.117 0.481 -0.714
130 Ce 1 12.000 6.599 6.114 0.485 -0.713
131 Ce 1 12.000 6.604 6.111 0.493 -0.715
132 Ce 1 12.000 6.698 6.034 0.664 -0.732
133 O 2 6.000 2.698 2.946 -0.248 0.356
134 O 2 6.000 2.699 2.945 -0.246 0.357
135 O 2 6.000 2.693 2.949 -0.255 0.358
136 O 2 6.000 2.664 2.968 -0.304 0.368
137 O 2 6.000 2.683 2.955 -0.272 0.362
138 O 2 6.000 2.657 2.971 -0.314 0.372
139 O 2 6.000 2.692 2.951 -0.259 0.356
140 O 2 6.000 2.671 2.960 -0.289 0.368
141 Ce 1 12.000 6.600 6.114 0.486 -0.714
142 Ce 1 12.000 6.702 6.036 0.666 -0.738
143 Ce 1 12.000 6.700 6.042 0.658 -0.742
144 Ce 1 12.000 6.608 6.103 0.505 -0.712
145 O 2 6.000 2.752 2.890 -0.137 0.358
146 O 2 6.000 2.747 2.895 -0.148 0.358
147 O 2 6.000 2.639 2.984 -0.344 0.377
148 O 2 6.000 2.668 2.965 -0.297 0.367
149 O 2 6.000 2.660 2.971 -0.312 0.369
150 O 2 6.000 2.682 2.957 -0.275 0.361
151 O 2 6.000 2.767 2.879 -0.112 0.354
152 O 2 6.000 2.743 2.900 -0.157 0.356
153 Ce 1 12.000 6.697 6.042 0.655 -0.739
154 Ce 1 12.000 6.680 6.054 0.626 -0.735
155 Ce 1 12.000 6.607 6.110 0.497 -0.717
156 Ce 1 12.000 6.669 6.060 0.609 -0.728
157 O 2 6.000 2.681 2.955 -0.273 0.364
158 O 2 6.000 2.749 2.893 -0.144 0.358
159 O 2 6.000 2.691 2.948 -0.257 0.361
160 O 2 6.000 2.754 2.889 -0.135 0.357
161 O 2 6.000 2.749 2.892 -0.143 0.358
162 O 2 6.000 2.695 2.947 -0.252 0.358
163 O 2 6.000 2.748 2.894 -0.145 0.358
164 O 2 6.000 2.685 2.954 -0.268 0.361
165 Ce 1 12.000 6.601 6.113 0.488 -0.714
166 Ce 1 12.000 6.077 6.635 -0.558 -0.712
167 Ce 1 12.000 6.604 6.109 0.495 -0.714
168 Ce 1 12.000 6.665 6.061 0.604 -0.726
169 O 2 6.000 2.698 2.940 -0.242 0.362
170 O 2 6.000 2.739 2.926 -0.188 0.335
171 O 2 6.000 2.691 2.950 -0.259 0.359
172 O 2 6.000 2.690 2.948 -0.258 0.362
173 O 2 6.000 2.698 2.945 -0.247 0.357
174 O 2 6.000 2.710 2.939 -0.229 0.351
175 O 2 6.000 2.696 2.945 -0.249 0.358
176 O 2 6.000 2.663 2.967 -0.304 0.370
177 Ce 1 12.000 6.599 6.115 0.484 -0.714
178 Ce 1 12.000 6.602 6.114 0.489 -0.716
179 Ce 1 12.000 6.599 6.113 0.485 -0.712
180 Ce 1 12.000 6.688 5.895 0.793 -0.583
181 O 2 6.000 2.725 2.922 -0.198 0.353
182 O 2 6.000 2.746 2.895 -0.148 0.359
183 O 2 6.000 2.690 2.951 -0.261 0.359
184 O 2 6.000 2.743 2.897 -0.155 0.360
185 O 2 6.000 2.751 2.891 -0.140 0.358
186 O 2 6.000 2.686 2.952 -0.266 0.361
187 O 2 6.000 2.744 2.896 -0.153 0.360
188 O 2 6.000 2.667 2.964 -0.297 0.370
189 Ce 1 12.000 6.661 6.071 0.590 -0.732
190 Ce 1 12.000 6.075 6.636 -0.561 -0.710
191 Ce 1 12.000 6.603 6.109 0.494 -0.712
192 Ce 1 12.000 6.642 6.078 0.564 -0.719
193 O 2 6.000 2.821 2.823 -0.002 0.355
194 O 2 6.000 2.761 2.884 -0.124 0.355
195 O 2 6.000 2.752 2.892 -0.140 0.356
196 O 2 6.000 2.698 2.943 -0.245 0.360
197 O 2 6.000 2.698 2.944 -0.246 0.359
198 O 2 6.000 2.762 2.884 -0.122 0.354
199 O 2 6.000 2.762 2.884 -0.122 0.354
200 O 2 6.000 2.814 2.829 -0.016 0.357
201 Ce 1 12.000 6.596 6.117 0.478 -0.713
202 Ce 1 12.000 6.597 6.116 0.481 -0.713
203 Ce 1 12.000 6.603 6.110 0.494 -0.713
204 Ce 1 12.000 6.604 6.106 0.499 -0.710
205 O 2 6.000 2.700 2.943 -0.243 0.358
206 O 2 6.000 2.694 2.947 -0.253 0.358
207 O 2 6.000 2.751 2.892 -0.141 0.357
208 O 2 6.000 2.765 2.881 -0.116 0.354
209 O 2 6.000 2.743 2.896 -0.153 0.361
210 O 2 6.000 2.752 2.891 -0.139 0.357
211 O 2 6.000 2.700 2.943 -0.243 0.357
212 O 2 6.000 2.664 2.965 -0.301 0.371
213 Ce 1 12.000 6.076 6.635 -0.560 -0.711
214 Ce 1 12.000 6.604 6.111 0.493 -0.716
215 Ce 1 12.000 6.603 6.111 0.491 -0.714
216 Ce 1 12.000 6.663 6.063 0.600 -0.726
217 O 2 6.000 2.692 2.949 -0.257 0.359
218 O 2 6.000 2.683 2.955 -0.271 0.362
219 O 2 6.000 2.689 2.951 -0.262 0.361
220 O 2 6.000 2.687 2.951 -0.263 0.362
221 O 2 6.000 2.695 2.948 -0.253 0.356
222 O 2 6.000 2.695 2.947 -0.252 0.358
223 O 2 6.000 2.680 2.957 -0.277 0.363
224 O 2 6.000 2.697 2.945 -0.248 0.358
225 Ce 1 12.000 6.640 6.088 0.552 -0.728
226 Ce 1 12.000 6.603 6.112 0.491 -0.714
227 Ce 1 12.000 6.600 6.113 0.487 -0.713
228 Ce 1 12.000 6.593 6.113 0.480 -0.706
229 O 2 6.000 2.688 2.952 -0.264 0.360
230 O 2 6.000 2.704 2.942 -0.238 0.354
231 O 2 6.000 2.689 2.952 -0.263 0.359
232 O 2 6.000 2.687 2.953 -0.266 0.360
233 O 2 6.000 2.690 2.949 -0.259 0.361
234 O 2 6.000 2.663 2.967 -0.304 0.370
235 O 2 6.000 2.654 2.974 -0.320 0.372
236 O 2 6.000 2.699 2.945 -0.246 0.357
237 Ce 1 12.000 6.600 6.115 0.486 -0.715
238 Ce 1 12.000 6.664 6.067 0.597 -0.732
239 Ce 1 12.000 6.599 6.113 0.486 -0.713
240 Ce 1 12.000 6.646 6.075 0.571 -0.722
241 O 2 6.000 2.690 2.951 -0.260 0.359
242 O 2 6.000 2.683 2.955 -0.272 0.362
243 O 2 6.000 2.756 2.888 -0.133 0.356
244 O 2 6.000 2.742 2.899 -0.157 0.358
245 O 2 6.000 2.740 2.898 -0.159 0.362
246 O 2 6.000 2.724 2.910 -0.186 0.365
247 O 2 6.000 2.693 2.948 -0.255 0.358
248 O 2 6.000 2.681 2.955 -0.275 0.364
249 Ce 1 12.000 6.076 6.636 -0.560 -0.712
250 Ce 1 12.000 6.674 6.059 0.615 -0.733
251 Ce 1 12.000 6.601 6.114 0.487 -0.716
252 Ce 1 12.000 6.654 6.072 0.582 -0.726
253 O 2 6.000 2.678 2.960 -0.282 0.363
254 O 2 6.000 2.696 2.949 -0.253 0.355
255 O 2 6.000 2.665 2.966 -0.301 0.369
256 O 2 6.000 2.696 2.947 -0.250 0.357
257 O 2 6.000 2.763 2.881 -0.118 0.356
258 O 2 6.000 2.671 2.962 -0.290 0.367
259 O 2 6.000 2.664 2.968 -0.304 0.368
260 O 2 6.000 2.703 2.945 -0.242 0.352
261 Ce 1 12.000 6.604 6.109 0.495 -0.713
262 Ce 1 12.000 6.601 6.115 0.486 -0.715
263 Ce 1 12.000 6.693 6.044 0.649 -0.738
264 Ce 1 12.000 6.685 6.046 0.639 -0.730
265 O 2 6.000 2.696 2.949 -0.253 0.356
266 O 2 6.000 2.692 2.948 -0.256 0.360
267 O 2 6.000 2.694 2.947 -0.253 0.359
268 O 2 6.000 2.753 2.890 -0.137 0.357
269 O 2 6.000 2.691 2.949 -0.258 0.360
270 O 2 6.000 2.684 2.955 -0.271 0.361
271 O 2 6.000 2.667 2.965 -0.298 0.368
272 O 2 6.000 2.692 2.948 -0.256 0.359
273 Ce 1 12.000 6.601 6.113 0.488 -0.713
274 Ce 1 12.000 6.602 6.111 0.491 -0.713
275 Ce 1 12.000 6.694 6.045 0.648 -0.739
276 Ce 1 12.000 6.618 6.098 0.519 -0.716
277 O 2 6.000 2.674 2.960 -0.286 0.366
278 O 2 6.000 2.654 2.973 -0.319 0.373
279 O 2 6.000 2.693 2.948 -0.255 0.358
280 O 2 6.000 2.700 2.944 -0.243 0.356
281 O 2 6.000 2.699 2.944 -0.245 0.357
282 O 2 6.000 2.695 2.947 -0.251 0.358
283 O 2 6.000 2.694 2.948 -0.254 0.358
284 O 2 6.000 2.694 2.950 -0.256 0.356
285 Ce 1 12.000 6.609 6.109 0.500 -0.719
286 Ce 1 12.000 6.601 6.114 0.487 -0.715
287 Ce 1 12.000 6.597 6.115 0.482 -0.713
288 Ce 1 12.000 6.642 6.079 0.564 -0.721
289 O 2 6.000 2.696 2.947 -0.251 0.357
290 O 2 6.000 2.696 2.945 -0.250 0.359
291 O 2 6.000 2.748 2.892 -0.144 0.359
292 O 2 6.000 2.672 2.961 -0.289 0.367
293 O 2 6.000 2.702 2.943 -0.241 0.355
294 O 2 6.000 2.698 2.944 -0.246 0.358
295 O 2 6.000 2.685 2.954 -0.269 0.361
296 O 2 6.000 2.687 2.952 -0.265 0.361
297 Ce 1 12.000 6.603 6.110 0.493 -0.713
298 Ce 1 12.000 6.604 6.113 0.491 -0.717
299 Ce 1 12.000 6.601 6.113 0.488 -0.714
300 Ce 1 12.000 6.691 6.042 0.649 -0.732
301 O 2 6.000 2.664 2.966 -0.302 0.370
302 O 2 6.000 2.685 2.952 -0.267 0.363
303 O 2 6.000 2.666 2.966 -0.300 0.368
304 O 2 6.000 2.689 2.952 -0.264 0.359
305 O 2 6.000 2.694 2.949 -0.255 0.356
306 O 2 6.000 2.728 2.909 -0.181 0.362
307 O 2 6.000 2.706 2.940 -0.234 0.354
308 O 2 6.000 2.692 2.949 -0.257 0.359
309 Ce 1 12.000 6.683 6.053 0.629 -0.736
310 Ce 1 12.000 6.647 6.085 0.563 -0.732
311 Ce 1 12.000 6.602 6.112 0.490 -0.714
312 Ce 1 12.000 6.648 6.074 0.574 -0.723
313 O 2 6.000 2.750 2.892 -0.141 0.358
314 O 2 6.000 2.761 2.885 -0.124 0.354
315 O 2 6.000 2.698 2.945 -0.247 0.357
316 O 2 6.000 2.692 2.950 -0.258 0.358
317 O 2 6.000 2.675 2.960 -0.285 0.365
318 O 2 6.000 2.690 2.951 -0.260 0.359
319 O 2 6.000 2.749 2.892 -0.142 0.359
320 O 2 6.000 2.742 2.897 -0.155 0.361
321 Ce 1 12.000 6.684 6.053 0.630 -0.737
322 Ce 1 12.000 6.602 6.111 0.491 -0.713
323 Ce 1 12.000 6.604 6.112 0.492 -0.716
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7649.770786481682080
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -7649.7707864817
Internal Pressure [bar] = 73498.0609461226
Real energy change = -0.4315110455
Predicted change in energy = -0.2449854496
Scaling factor = 0.0000000000
Step size = 0.3993455520
Trust radius = 1.8897261329
Decrease in energy = YES
Used time = 818.335
Convergence check :
Max. step size = 0.3993455520
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0224172758
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.2414040162
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0137783302
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 73497.0476961226
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
CELL| Volume [angstrom^3]: 4713.408481
CELL| Vector a [angstrom]: 16.767 0.000 0.000 |a| = 16.767451
CELL| Vector b [angstrom]: 0.001 16.766 0.000 |b| = 16.765538
CELL| Vector c [angstrom]: 0.010 0.009 16.767 |c| = 16.766820
CELL| Angle (b,c), alpha [degree]: 89.968947
CELL| Angle (a,c), beta [degree]: 89.964746
CELL| Angle (a,b), gamma [degree]: 89.997960
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1963501 cutoff [a.u.] 250.00
count for grid 2: 1191824 cutoff [a.u.] 83.33
count for grid 3: 921399 cutoff [a.u.] 27.78
count for grid 4: 594404 cutoff [a.u.] 9.26
total gridlevel count : 4671128
PW_GRID| Information for grid number 9
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -112 112 Points: 225
PW_GRID| Bounds 2 -112 112 Points: 225
PW_GRID| Bounds 3 -112 112 Points: 225
PW_GRID| Volume element (a.u.^3) 0.2792E-02 Volume (a.u.^3) 31807.6575
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 118652.3 118800 118575
PW_GRID| G-Rays 527.3 528 527
PW_GRID| Real Space Points 118652.3 151875 101250
PW_GRID| Information for grid number 10
PW_GRID| Number of the reference grid 9
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1293E-01 Volume (a.u.^3) 31807.6575
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 11
PW_GRID| Number of the reference grid 9
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7540E-01 Volume (a.u.^3) 31807.6575
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 12
PW_GRID| Number of the reference grid 9
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3491 Volume (a.u.^3) 31807.6575
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 9
RS_GRID| Bounds 1 -112 112 Points: 225
RS_GRID| Bounds 2 -112 112 Points: 225
RS_GRID| Bounds 3 -112 112 Points: 225
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 33
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 33
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 33
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 122.2 123 122
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 122.2 123 122
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 103.5 104 103
RS_GRID| Information for grid number 10
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 11
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 12
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 14.8 0.00007844 -7650.0044017516 -7.65E+03
2 OT DIIS 0.80E-01 25.7 0.00006153 -7650.0125983172 -8.20E-03
3 OT DIIS 0.80E-01 25.7 0.00004508 -7650.0238815769 -1.13E-02
4 OT DIIS 0.80E-01 25.7 0.00003239 -7650.0359990632 -1.21E-02
5 OT DIIS 0.80E-01 25.7 0.00002618 -7650.0431732278 -7.17E-03
6 OT DIIS 0.80E-01 25.7 0.00002052 -7650.0501678036 -6.99E-03
7 OT DIIS 0.80E-01 26.0 0.00001757 -7650.0541008119 -3.93E-03
8 OT DIIS 0.80E-01 26.2 0.00001575 -7650.0570940279 -2.99E-03
9 OT DIIS 0.80E-01 25.9 0.00001459 -7650.0595526427 -2.46E-03
10 OT DIIS 0.80E-01 26.0 0.00001381 -7650.0617872771 -2.23E-03
11 OT DIIS 0.80E-01 25.8 0.00001325 -7650.0642182879 -2.43E-03
12 OT DIIS 0.80E-01 25.9 0.00001300 -7650.0656425280 -1.42E-03
13 OT DIIS 0.80E-01 25.9 0.00001267 -7650.0679060954 -2.26E-03
14 OT DIIS 0.80E-01 25.9 0.00001235 -7650.0703562499 -2.45E-03
15 OT DIIS 0.80E-01 25.9 0.00001210 -7650.0727212802 -2.37E-03
16 OT DIIS 0.80E-01 26.1 0.00001170 -7650.0762504033 -3.53E-03
17 OT DIIS 0.80E-01 26.2 0.00001146 -7650.0785210996 -2.27E-03
18 OT DIIS 0.80E-01 25.9 0.00001122 -7650.0807319509 -2.21E-03
19 OT DIIS 0.80E-01 26.0 0.00001095 -7650.0832230225 -2.49E-03
20 OT DIIS 0.80E-01 26.2 0.00001072 -7650.0853088734 -2.09E-03
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -2585.9999999973 0.0000000027
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000027
Total charge density g-space grids: 0.0000000027
Overlap energy of the core charge distribution: 0.00000000003969
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4486.77391151398660
Hartree energy: 6471.07668344564809
Exchange-correlation energy: -1320.16861546894415
Total energy: -7650.08530887337929
outer SCF iter = 1 RMS gradient = 0.11E-04 energy = -7650.0853088734
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 54.3 0.00001069 -7650.0867285774 -1.42E-03
2 OT DIIS 0.80E-01 25.6 0.00001065 -7650.0869016687 -1.73E-04
3 OT DIIS 0.80E-01 25.6 0.00001050 -7650.0879658737 -1.06E-03
4 OT DIIS 0.80E-01 25.6 0.00001032 -7650.0898788450 -1.91E-03
5 OT DIIS 0.80E-01 25.8 0.00001011 -7650.0921750465 -2.30E-03
6 OT DIIS 0.80E-01 26.1 0.00000976 -7650.0954381340 -3.26E-03
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -2585.9999999973 0.0000000027
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000027
Total charge density g-space grids: 0.0000000027
Overlap energy of the core charge distribution: 0.00000000003969
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4487.75778400310446
Hartree energy: 6470.21083985386213
Exchange-correlation energy: -1320.29677362689608
Total energy: -7650.09543813399978
outer SCF iter = 2 RMS gradient = 0.98E-05 energy = -7650.0954381340
outer SCF loop converged in 2 iterations or 26 steps
Integrated absolute spin density : 152.2769509807
Ideal and single determinant S**2 : 2.000000 62.300215
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_2.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_2.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.916774 5.061846 1.021380 0.854927
2 O 2 3.144667 3.372605 -0.517272 -0.227938
3 O 2 3.035254 3.469268 -0.504522 -0.434014
4 O 2 3.166385 3.356558 -0.522942 -0.190173
5 O 2 3.093393 3.431404 -0.524797 -0.338011
6 O 2 3.032195 3.469344 -0.501539 -0.437149
7 O 2 3.170920 3.354420 -0.525340 -0.183500
8 O 2 3.074386 3.442027 -0.516413 -0.367641
9 O 2 3.172925 3.353339 -0.526264 -0.180415
10 Ce 1 5.824316 5.130153 1.045532 0.694163
11 Ce 1 5.924769 5.057325 1.017906 0.867443
12 Ce 1 5.816941 5.135647 1.047412 0.681295
13 Ce 1 5.917401 5.057272 1.025326 0.860129
14 O 2 3.079838 3.438101 -0.517939 -0.358264
15 O 2 3.071800 3.445202 -0.517002 -0.373402
16 O 2 3.075841 3.442554 -0.518395 -0.366713
17 O 2 3.080310 3.439676 -0.519987 -0.359366
18 O 2 3.008069 3.486071 -0.494140 -0.478002
19 O 2 3.088360 3.431900 -0.520261 -0.343540
20 O 2 3.068654 3.447871 -0.516525 -0.379217
21 O 2 3.085284 3.437131 -0.522415 -0.351847
22 Ce 1 5.925925 5.061460 1.012615 0.864465
23 Ce 1 5.919989 5.066663 1.013347 0.853326
24 Ce 1 5.879766 5.093458 1.026776 0.786308
25 Ce 1 5.919551 5.059622 1.020827 0.859929
26 O 2 3.181887 3.346260 -0.528147 -0.164374
27 O 2 3.251281 3.274735 -0.526017 -0.023454
28 O 2 3.074066 3.444728 -0.518793 -0.370662
29 O 2 3.112369 3.398875 -0.511244 -0.286506
30 O 2 3.160966 3.367176 -0.528142 -0.206210
31 O 2 3.082897 3.438591 -0.521488 -0.355694
32 O 2 3.262827 3.263916 -0.526743 -0.001089
33 O 2 3.127521 3.388015 -0.515537 -0.260494
34 Ce 1 5.827322 5.127437 1.045241 0.699884
35 Ce 1 5.156421 5.786482 1.057097 -0.630062
36 Ce 1 5.823423 5.132051 1.044525 0.691372
37 Ce 1 5.828560 5.117982 1.053458 0.710578
38 O 2 3.115639 3.408692 -0.524332 -0.293053
39 O 2 3.153262 3.370505 -0.523767 -0.217243
40 O 2 3.179607 3.345286 -0.524893 -0.165679
41 O 2 3.174140 3.377738 -0.551879 -0.203598
42 O 2 3.156149 3.367280 -0.523429 -0.211130
43 O 2 3.117806 3.390392 -0.508198 -0.272586
44 O 2 3.080249 3.437542 -0.517790 -0.357293
45 O 2 3.080604 3.441005 -0.521608 -0.360401
46 Ce 1 5.169309 5.770368 1.060324 -0.601059
47 Ce 1 5.826030 5.125814 1.048157 0.700216
48 Ce 1 6.022374 5.048230 0.929396 0.974144
49 Ce 1 5.905721 5.072136 1.022142 0.833585
50 O 2 3.034265 3.468054 -0.502319 -0.433789
51 O 2 3.070084 3.445507 -0.515591 -0.375424
52 O 2 3.084046 3.436920 -0.520967 -0.352874
53 O 2 3.072833 3.444680 -0.517513 -0.371848
54 O 2 3.060476 3.453549 -0.514025 -0.393073
55 O 2 3.082849 3.437027 -0.519876 -0.354177
56 O 2 3.162180 3.363883 -0.526063 -0.201703
57 O 2 3.072191 3.444705 -0.516896 -0.372514
58 Ce 1 5.830976 5.125685 1.043339 0.705291
59 Ce 1 5.820347 5.132870 1.046783 0.687477
60 Ce 1 5.821923 5.134338 1.043739 0.687585
61 Ce 1 5.864720 5.097983 1.037296 0.766737
62 O 2 3.119294 3.393761 -0.513055 -0.274467
63 O 2 3.141163 3.417863 -0.559026 -0.276699
64 O 2 3.218042 3.343132 -0.561173 -0.125090
65 O 2 3.121073 3.431312 -0.552384 -0.310239
66 O 2 3.188669 3.334612 -0.523281 -0.145943
67 O 2 3.042452 3.461179 -0.503631 -0.418728
68 O 2 3.168725 3.354240 -0.522965 -0.185515
69 Ce 1 6.016393 5.050912 0.932695 0.965481
70 Ce 1 6.013767 5.053892 0.932341 0.959874
71 Ce 1 5.916870 5.062617 1.020514 0.854253
72 Ce 1 5.840147 5.104388 1.055465 0.735759
73 O 2 3.058958 3.452478 -0.511436 -0.393520
74 O 2 3.126115 3.387337 -0.513453 -0.261222
75 O 2 3.081426 3.437767 -0.519193 -0.356341
76 O 2 3.125635 3.387355 -0.512990 -0.261720
77 O 2 3.127468 3.388237 -0.515706 -0.260769
78 O 2 3.070463 3.441990 -0.512453 -0.371527
79 O 2 3.172890 3.352497 -0.525387 -0.179608
80 O 2 3.182613 3.346511 -0.529123 -0.163898
81 Ce 1 5.896895 5.081544 1.021561 0.815351
82 Ce 1 5.173508 5.771191 1.055301 -0.597683
83 Ce 1 5.912286 5.067763 1.019952 0.844523
84 Ce 1 5.150377 5.787789 1.061834 -0.637412
85 O 2 3.185330 3.340072 -0.525402 -0.154743
86 O 2 3.010332 3.483674 -0.494005 -0.473342
87 O 2 3.163317 3.361436 -0.524753 -0.198119
88 O 2 3.163736 3.363227 -0.526963 -0.199490
89 O 2 3.161301 3.365556 -0.526857 -0.204256
90 O 2 3.168795 3.356329 -0.525124 -0.187533
91 O 2 3.079155 3.440650 -0.519805 -0.361495
92 O 2 3.092285 3.433683 -0.525968 -0.341397
93 Ce 1 5.160221 5.783645 1.056133 -0.623424
94 Ce 1 5.826748 5.127087 1.046165 0.699660
95 Ce 1 5.813962 5.137790 1.048248 0.676172
96 Ce 1 5.922490 5.053543 1.023967 0.868947
97 O 2 3.077546 3.430997 -0.508543 -0.353450
98 O 2 3.076802 3.441855 -0.518657 -0.365053
99 O 2 3.141694 3.416050 -0.557744 -0.274356
100 O 2 3.054689 3.455712 -0.510401 -0.401024
101 O 2 3.062560 3.451636 -0.514196 -0.389076
102 O 2 3.089507 3.430836 -0.520342 -0.341329
103 O 2 3.086780 3.436772 -0.523552 -0.349993
104 O 2 3.056615 3.450539 -0.507154 -0.393924
105 Ce 1 5.834984 5.117491 1.047525 0.717493
106 Ce 1 5.826239 5.128584 1.045177 0.697655
107 Ce 1 5.828862 5.127101 1.044038 0.701761
108 Ce 1 5.918381 5.061801 1.019818 0.856580
109 O 2 3.169207 3.354435 -0.523642 -0.185228
110 O 2 3.044689 3.462333 -0.507022 -0.417645
111 O 2 3.121943 3.390355 -0.512299 -0.268412
112 O 2 3.056422 3.453208 -0.509630 -0.396786
113 O 2 3.074460 3.444845 -0.519305 -0.370385
114 O 2 3.181719 3.346357 -0.528076 -0.164637
115 O 2 3.085499 3.434850 -0.520349 -0.349351
116 O 2 3.158216 3.369508 -0.527724 -0.211292
117 Ce 1 5.917726 5.068227 1.014047 0.849499
118 Ce 1 5.924502 5.066751 1.008748 0.857751
119 Ce 1 5.821428 5.130131 1.048441 0.691296
120 Ce 1 5.827176 5.123098 1.049726 0.704078
121 O 2 3.044688 3.463512 -0.508200 -0.418824
122 O 2 3.034751 3.470737 -0.505488 -0.435986
123 O 2 3.085082 3.437911 -0.522993 -0.352829
124 O 2 3.084586 3.437944 -0.522530 -0.353358
125 O 2 3.078536 3.441442 -0.519978 -0.362907
126 O 2 3.079085 3.443040 -0.522124 -0.363955
127 O 2 3.069242 3.448252 -0.517494 -0.379011
128 O 2 3.047780 3.461753 -0.509534 -0.413973
129 Ce 1 5.833830 5.123701 1.042469 0.710129
130 Ce 1 5.836058 5.121737 1.042205 0.714322
131 Ce 1 5.833623 5.125197 1.041180 0.708427
132 Ce 1 5.917285 5.059423 1.023292 0.857862
133 O 2 3.084837 3.437426 -0.522263 -0.352590
134 O 2 3.090240 3.434340 -0.524580 -0.344101
135 O 2 3.077750 3.444345 -0.522095 -0.366595
136 O 2 3.041188 3.464989 -0.506177 -0.423802
137 O 2 3.063048 3.451109 -0.514157 -0.388061
138 O 2 3.037092 3.468014 -0.505106 -0.430922
139 O 2 3.076142 3.443269 -0.519411 -0.367127
140 O 2 3.051185 3.457659 -0.508844 -0.406474
141 Ce 1 5.831790 5.125890 1.042320 0.705900
142 Ce 1 5.925928 5.058632 1.015440 0.867297
143 Ce 1 5.922625 5.061690 1.015685 0.860935
144 Ce 1 5.824717 5.118144 1.057139 0.706572
145 O 2 3.163505 3.359852 -0.523356 -0.196347
146 O 2 3.166055 3.359084 -0.525138 -0.193029
147 O 2 3.011513 3.483783 -0.495296 -0.472270
148 O 2 3.035791 3.467103 -0.502894 -0.431312
149 O 2 3.037673 3.467217 -0.504889 -0.429544
150 O 2 3.058210 3.455214 -0.513424 -0.397004
151 O 2 3.180793 3.340598 -0.521391 -0.159805
152 O 2 3.153465 3.370896 -0.524361 -0.217431
153 Ce 1 5.928779 5.060124 1.011097 0.868655
154 Ce 1 5.917531 5.065616 1.016854 0.851915
155 Ce 1 5.825724 5.125197 1.049079 0.700527
156 Ce 1 5.915651 5.063457 1.020892 0.852193
157 O 2 3.057017 3.454217 -0.511234 -0.397199
158 O 2 3.165781 3.360498 -0.526279 -0.194718
159 O 2 3.082375 3.438444 -0.520820 -0.356069
160 O 2 3.156207 3.367437 -0.523644 -0.211230
161 O 2 3.121830 3.392092 -0.513921 -0.270262
162 O 2 3.084469 3.437338 -0.521807 -0.352869
163 O 2 3.164049 3.360336 -0.524385 -0.196287
164 O 2 3.053893 3.457537 -0.511430 -0.403644
165 Ce 1 5.826196 5.127663 1.046141 0.698534
166 Ce 1 5.165890 5.777796 1.056314 -0.611906
167 Ce 1 5.823471 5.132463 1.044066 0.691009
168 Ce 1 5.915347 5.065390 1.019263 0.849957
169 O 2 3.102163 3.415599 -0.517762 -0.313436
170 O 2 3.142939 3.415648 -0.558588 -0.272709
171 O 2 3.077248 3.441934 -0.519182 -0.364687
172 O 2 3.081832 3.438232 -0.520064 -0.356400
173 O 2 3.071096 3.448171 -0.519267 -0.377075
174 O 2 3.085108 3.438030 -0.523137 -0.352922
175 O 2 3.084188 3.433020 -0.517208 -0.348832
176 O 2 3.049495 3.455231 -0.504726 -0.405736
177 Ce 1 5.834740 5.123430 1.041830 0.711310
178 Ce 1 5.828310 5.122502 1.049188 0.705808
179 Ce 1 5.828006 5.126263 1.045731 0.701743
180 Ce 1 5.984492 5.076849 0.938659 0.907643
181 O 2 3.105068 3.411077 -0.516144 -0.306009
182 O 2 3.159573 3.362654 -0.522227 -0.203081
183 O 2 3.074533 3.443064 -0.517597 -0.368531
184 O 2 3.102136 3.403587 -0.505723 -0.301452
185 O 2 3.177193 3.350499 -0.527692 -0.173306
186 O 2 3.084967 3.436605 -0.521572 -0.351637
187 O 2 3.152385 3.369641 -0.522026 -0.217256
188 O 2 3.041258 3.462896 -0.504154 -0.421638
189 Ce 1 5.912221 5.073744 1.014035 0.838477
190 Ce 1 5.174874 5.768511 1.056615 -0.593637
191 Ce 1 5.822088 5.130724 1.047189 0.691364
192 Ce 1 5.882826 5.084857 1.032318 0.797969
193 O 2 3.232571 3.290253 -0.522824 -0.057682
194 O 2 3.178297 3.349298 -0.527596 -0.171001
195 O 2 3.172195 3.355426 -0.527620 -0.183231
196 O 2 3.089941 3.432654 -0.522596 -0.342713
197 O 2 3.073953 3.441915 -0.515868 -0.367962
198 O 2 3.174386 3.351369 -0.525755 -0.176982
199 O 2 3.161419 3.364280 -0.525699 -0.202860
200 O 2 3.250691 3.276050 -0.526741 -0.025359
201 Ce 1 5.825193 5.129339 1.045468 0.695854
202 Ce 1 5.829370 5.126093 1.044537 0.703277
203 Ce 1 5.815281 5.136406 1.048313 0.678875
204 Ce 1 5.833139 5.111902 1.054960 0.721237
205 O 2 3.092560 3.432558 -0.525117 -0.339998
206 O 2 3.081271 3.440151 -0.521422 -0.358880
207 O 2 3.158029 3.365440 -0.523469 -0.207411
208 O 2 3.184425 3.344668 -0.529093 -0.160243
209 O 2 3.145185 3.375633 -0.520818 -0.230448
210 O 2 3.176386 3.351053 -0.527438 -0.174667
211 O 2 3.088705 3.433500 -0.522205 -0.344796
212 O 2 3.048937 3.455554 -0.504491 -0.406617
213 Ce 1 5.169201 5.772352 1.058447 -0.603151
214 Ce 1 5.823493 5.129629 1.046878 0.693863
215 Ce 1 5.809934 5.137644 1.052422 0.672290
216 Ce 1 5.911262 5.069004 1.019734 0.842258
217 O 2 3.072181 3.444617 -0.516797 -0.372436
218 O 2 3.070489 3.445959 -0.516448 -0.375470
219 O 2 3.074229 3.442304 -0.516533 -0.368075
220 O 2 3.078817 3.441861 -0.520678 -0.363043
221 O 2 3.051274 3.460027 -0.511301 -0.408753
222 O 2 3.080904 3.439162 -0.520066 -0.358258
223 O 2 3.051465 3.457990 -0.509454 -0.406525
224 O 2 3.085292 3.437424 -0.522716 -0.352133
225 Ce 1 5.889048 5.088597 1.022355 0.800451
226 Ce 1 5.837760 5.123225 1.039015 0.714535
227 Ce 1 5.827247 5.127472 1.045280 0.699775
228 Ce 1 5.840976 5.111032 1.047991 0.729944
229 O 2 3.049554 3.462058 -0.511612 -0.412504
230 O 2 3.083722 3.439446 -0.523168 -0.355725
231 O 2 3.071111 3.447425 -0.518536 -0.376314
232 O 2 3.070498 3.448831 -0.519329 -0.378333
233 O 2 3.074673 3.442839 -0.517513 -0.368166
234 O 2 3.039609 3.466474 -0.506083 -0.426865
235 O 2 3.018936 3.479595 -0.498532 -0.460659
236 O 2 3.077192 3.441857 -0.519048 -0.364665
237 Ce 1 5.831827 5.122810 1.045363 0.709017
238 Ce 1 5.919130 5.069731 1.011139 0.849399
239 Ce 1 5.837587 5.124524 1.037889 0.713062
240 Ce 1 5.900189 5.075761 1.024050 0.824428
241 O 2 3.065306 3.452131 -0.517437 -0.386825
242 O 2 3.074322 3.445011 -0.519333 -0.370689
243 O 2 3.165432 3.361304 -0.526736 -0.195873
244 O 2 3.156724 3.367496 -0.524219 -0.210772
245 O 2 3.126617 3.386771 -0.513388 -0.260154
246 O 2 3.127979 3.386898 -0.514877 -0.258919
247 O 2 3.080378 3.440642 -0.521021 -0.360264
248 O 2 3.047552 3.459858 -0.507410 -0.412306
249 Ce 1 5.166589 5.779028 1.054383 -0.612439
250 Ce 1 5.917243 5.067837 1.014921 0.849406
251 Ce 1 5.822540 5.129522 1.047939 0.693018
252 Ce 1 5.923715 5.057904 1.018380 0.865811
253 O 2 3.070559 3.446867 -0.517426 -0.376308
254 O 2 3.079133 3.441116 -0.520250 -0.361983
255 O 2 3.045486 3.461922 -0.507408 -0.416436
256 O 2 3.080982 3.440371 -0.521352 -0.359389
257 O 2 3.178519 3.346323 -0.524842 -0.167804
258 O 2 3.053324 3.457484 -0.510808 -0.404160
259 O 2 3.042759 3.464322 -0.507082 -0.421563
260 O 2 3.084446 3.436975 -0.521421 -0.352529
261 Ce 1 5.825523 5.127361 1.047116 0.698161
262 Ce 1 5.826285 5.127475 1.046241 0.698810
263 Ce 1 5.922853 5.064235 1.012912 0.858618
264 Ce 1 5.921271 5.056750 1.021979 0.864521
265 O 2 3.073613 3.444192 -0.517804 -0.370579
266 O 2 3.078941 3.441374 -0.520315 -0.362432
267 O 2 3.059866 3.451691 -0.511556 -0.391825
268 O 2 3.160410 3.362617 -0.523027 -0.202206
269 O 2 3.086697 3.435859 -0.522556 -0.349161
270 O 2 3.071076 3.446133 -0.517209 -0.375057
271 O 2 3.045558 3.461566 -0.507123 -0.416008
272 O 2 3.076995 3.442197 -0.519192 -0.365203
273 Ce 1 5.827459 5.129281 1.043261 0.698178
274 Ce 1 5.829156 5.128383 1.042461 0.700773
275 Ce 1 5.914935 5.066130 1.018935 0.848805
276 Ce 1 5.879895 5.088481 1.031624 0.791413
277 O 2 3.041034 3.464343 -0.505377 -0.423308
278 O 2 3.029619 3.473938 -0.503556 -0.444319
279 O 2 3.083283 3.437353 -0.520637 -0.354070
280 O 2 3.083226 3.437524 -0.520750 -0.354298
281 O 2 3.093997 3.431461 -0.525458 -0.337463
282 O 2 3.077766 3.441294 -0.519060 -0.363527
283 O 2 3.082366 3.441914 -0.524281 -0.359548
284 O 2 3.048523 3.460609 -0.509131 -0.412086
285 Ce 1 5.824802 5.123887 1.051311 0.700915
286 Ce 1 5.826624 5.128128 1.045248 0.698496
287 Ce 1 5.831500 5.124367 1.044133 0.707133
288 Ce 1 5.900042 5.077087 1.022870 0.822955
289 O 2 3.060082 3.452480 -0.512562 -0.392398
290 O 2 3.083933 3.436567 -0.520500 -0.352633
291 O 2 3.158579 3.365394 -0.523973 -0.206815
292 O 2 3.050118 3.458998 -0.509117 -0.408880
293 O 2 3.093480 3.432550 -0.526031 -0.339070
294 O 2 3.085727 3.437922 -0.523648 -0.352195
295 O 2 3.077087 3.443490 -0.520577 -0.366404
296 O 2 3.044134 3.461728 -0.505862 -0.417594
297 Ce 1 5.831115 5.127613 1.041272 0.703503
298 Ce 1 5.831990 5.119985 1.048024 0.712005
299 Ce 1 5.830346 5.127136 1.042518 0.703210
300 Ce 1 5.922518 5.059487 1.017994 0.863031
301 O 2 3.047156 3.463896 -0.511053 -0.416740
302 O 2 3.065947 3.447992 -0.513939 -0.382045
303 O 2 3.046884 3.461457 -0.508341 -0.414573
304 O 2 3.070598 3.445611 -0.516208 -0.375013
305 O 2 3.053796 3.456370 -0.510167 -0.402574
306 O 2 3.114895 3.400332 -0.515226 -0.285437
307 O 2 3.085355 3.437912 -0.523267 -0.352557
308 O 2 3.076601 3.444664 -0.521265 -0.368063
309 Ce 1 5.918226 5.069849 1.011925 0.848377
310 Ce 1 5.913702 5.073035 1.013263 0.840667
311 Ce 1 5.831911 5.126233 1.041856 0.705677
312 Ce 1 5.901212 5.074707 1.024081 0.826505
313 O 2 3.124280 3.390333 -0.514613 -0.266052
314 O 2 3.176228 3.353028 -0.529256 -0.176800
315 O 2 3.086127 3.436678 -0.522806 -0.350551
316 O 2 3.077413 3.441052 -0.518464 -0.363639
317 O 2 3.050060 3.458658 -0.508718 -0.408598
318 O 2 3.082418 3.438768 -0.521185 -0.356350
319 O 2 3.161652 3.362012 -0.523664 -0.200360
320 O 2 3.153526 3.369045 -0.522571 -0.215519
321 Ce 1 5.921938 5.062081 1.015980 0.859857
322 Ce 1 5.820434 5.135304 1.044262 0.685131
323 Ce 1 5.825460 5.128866 1.045674 0.696594
# Total charge and spin 1294.000000 1292.000000 -0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.721 5.946 0.775 -0.667
2 O 2 6.000 2.734 2.929 -0.194 0.337
3 O 2 6.000 2.641 3.015 -0.374 0.344
4 O 2 6.000 2.752 2.915 -0.163 0.334
5 O 2 6.000 2.688 2.980 -0.292 0.332
6 O 2 6.000 2.638 3.014 -0.376 0.348
7 O 2 6.000 2.754 2.913 -0.159 0.332
8 O 2 6.000 2.673 2.990 -0.317 0.336
9 O 2 6.000 2.758 2.914 -0.156 0.328
10 Ce 1 12.000 6.637 6.026 0.612 -0.663
11 Ce 1 12.000 6.731 5.952 0.779 -0.683
12 Ce 1 12.000 6.637 6.027 0.610 -0.665
13 Ce 1 12.000 6.720 5.950 0.770 -0.669
14 O 2 6.000 2.677 2.986 -0.309 0.336
15 O 2 6.000 2.670 2.993 -0.323 0.337
16 O 2 6.000 2.674 2.991 -0.317 0.335
17 O 2 6.000 2.680 2.989 -0.309 0.331
18 O 2 6.000 2.619 3.029 -0.410 0.352
19 O 2 6.000 2.684 2.980 -0.296 0.336
20 O 2 6.000 2.670 2.995 -0.325 0.335
21 O 2 6.000 2.681 2.985 -0.305 0.334
22 Ce 1 12.000 6.724 5.967 0.757 -0.692
23 Ce 1 12.000 6.719 5.971 0.748 -0.691
24 Ce 1 12.000 6.689 5.999 0.690 -0.688
25 Ce 1 12.000 6.718 5.949 0.770 -0.667
26 O 2 6.000 2.764 2.906 -0.142 0.330
27 O 2 6.000 2.823 2.844 -0.021 0.332
28 O 2 6.000 2.672 2.992 -0.320 0.336
29 O 2 6.000 2.706 2.952 -0.246 0.343
30 O 2 6.000 2.745 2.924 -0.178 0.331
31 O 2 6.000 2.679 2.987 -0.308 0.334
32 O 2 6.000 2.835 2.835 -0.000 0.330
33 O 2 6.000 2.719 2.942 -0.223 0.339
34 Ce 1 12.000 6.636 6.033 0.604 -0.669
35 Ce 1 12.000 5.994 6.665 -0.671 -0.660
36 Ce 1 12.000 6.637 6.030 0.607 -0.667
37 Ce 1 12.000 6.639 6.009 0.631 -0.648
38 O 2 6.000 2.705 2.959 -0.254 0.336
39 O 2 6.000 2.739 2.927 -0.188 0.335
40 O 2 6.000 2.763 2.907 -0.144 0.331
41 O 2 6.000 2.758 2.934 -0.176 0.308
42 O 2 6.000 2.743 2.923 -0.180 0.333
43 O 2 6.000 2.712 2.945 -0.233 0.343
44 O 2 6.000 2.677 2.986 -0.310 0.337
45 O 2 6.000 2.678 2.990 -0.312 0.332
46 Ce 1 12.000 6.006 6.659 -0.654 -0.665
47 Ce 1 12.000 6.643 6.023 0.620 -0.666
48 Ce 1 12.000 6.745 5.820 0.925 -0.565
49 Ce 1 12.000 6.700 5.973 0.727 -0.674
50 O 2 6.000 2.640 3.011 -0.371 0.349
51 O 2 6.000 2.670 2.993 -0.323 0.337
52 O 2 6.000 2.683 2.986 -0.303 0.331
53 O 2 6.000 2.671 2.992 -0.321 0.337
54 O 2 6.000 2.661 2.999 -0.338 0.339
55 O 2 6.000 2.680 2.986 -0.306 0.334
56 O 2 6.000 2.746 2.922 -0.176 0.332
57 O 2 6.000 2.671 2.993 -0.322 0.336
58 Ce 1 12.000 6.641 6.029 0.612 -0.670
59 Ce 1 12.000 6.638 6.032 0.607 -0.670
60 Ce 1 12.000 6.634 6.030 0.604 -0.663
61 Ce 1 12.000 6.674 5.990 0.685 -0.664
62 O 2 6.000 2.712 2.948 -0.236 0.339
63 O 2 6.000 2.728 2.969 -0.241 0.303
64 O 2 6.000 2.794 2.904 -0.110 0.302
65 O 2 6.000 2.711 2.981 -0.269 0.308
66 O 2 6.000 2.772 2.899 -0.127 0.329
67 O 2 6.000 2.648 3.008 -0.360 0.345
68 O 2 6.000 2.752 2.914 -0.162 0.333
69 Ce 1 12.000 6.738 5.831 0.907 -0.570
70 Ce 1 12.000 6.725 5.843 0.882 -0.568
71 Ce 1 12.000 6.728 5.963 0.764 -0.691
72 Ce 1 12.000 6.644 6.005 0.639 -0.649
73 O 2 6.000 2.660 2.999 -0.338 0.341
74 O 2 6.000 2.718 2.942 -0.224 0.340
75 O 2 6.000 2.679 2.987 -0.308 0.334
76 O 2 6.000 2.719 2.943 -0.224 0.338
77 O 2 6.000 2.719 2.942 -0.223 0.339
78 O 2 6.000 2.671 2.992 -0.320 0.337
79 O 2 6.000 2.758 2.914 -0.156 0.329
80 O 2 6.000 2.764 2.906 -0.143 0.330
81 Ce 1 12.000 6.712 5.980 0.732 -0.692
82 Ce 1 12.000 6.004 6.657 -0.653 -0.661
83 Ce 1 12.000 6.726 5.972 0.754 -0.698
84 Ce 1 12.000 5.976 6.665 -0.689 -0.641
85 O 2 6.000 2.767 2.902 -0.135 0.331
86 O 2 6.000 2.620 3.026 -0.407 0.354
87 O 2 6.000 2.748 2.920 -0.172 0.332
88 O 2 6.000 2.747 2.921 -0.174 0.332
89 O 2 6.000 2.747 2.924 -0.177 0.329
90 O 2 6.000 2.753 2.916 -0.162 0.331
91 O 2 6.000 2.677 2.989 -0.311 0.334
92 O 2 6.000 2.689 2.983 -0.294 0.328
93 Ce 1 12.000 5.998 6.661 -0.663 -0.659
94 Ce 1 12.000 6.637 6.033 0.604 -0.669
95 Ce 1 12.000 6.636 6.031 0.605 -0.667
96 Ce 1 12.000 6.718 5.947 0.772 -0.665
97 O 2 6.000 2.674 2.978 -0.303 0.348
98 O 2 6.000 2.677 2.991 -0.314 0.333
99 O 2 6.000 2.730 2.968 -0.238 0.302
100 O 2 6.000 2.656 3.001 -0.345 0.343
101 O 2 6.000 2.664 2.998 -0.334 0.339
102 O 2 6.000 2.685 2.980 -0.296 0.335
103 O 2 6.000 2.684 2.986 -0.302 0.330
104 O 2 6.000 2.659 2.998 -0.339 0.343
105 Ce 1 12.000 6.643 6.025 0.618 -0.668
106 Ce 1 12.000 6.636 6.033 0.603 -0.669
107 Ce 1 12.000 6.638 6.030 0.608 -0.668
108 Ce 1 12.000 6.723 5.945 0.778 -0.668
109 O 2 6.000 2.754 2.914 -0.160 0.333
110 O 2 6.000 2.649 3.008 -0.359 0.344
111 O 2 6.000 2.714 2.944 -0.230 0.341
112 O 2 6.000 2.659 2.999 -0.340 0.341
113 O 2 6.000 2.673 2.993 -0.320 0.333
114 O 2 6.000 2.764 2.908 -0.143 0.328
115 O 2 6.000 2.681 2.983 -0.302 0.336
116 O 2 6.000 2.743 2.927 -0.183 0.330
117 Ce 1 12.000 6.725 5.967 0.758 -0.691
118 Ce 1 12.000 6.729 5.965 0.763 -0.694
119 Ce 1 12.000 6.632 6.035 0.598 -0.667
120 Ce 1 12.000 6.642 6.008 0.634 -0.649
121 O 2 6.000 2.648 3.009 -0.361 0.343
122 O 2 6.000 2.641 3.016 -0.375 0.343
123 O 2 6.000 2.682 2.987 -0.305 0.331
124 O 2 6.000 2.681 2.986 -0.306 0.333
125 O 2 6.000 2.676 2.990 -0.314 0.334
126 O 2 6.000 2.676 2.991 -0.315 0.334
127 O 2 6.000 2.669 2.996 -0.327 0.335
128 O 2 6.000 2.652 3.008 -0.355 0.340
129 Ce 1 12.000 6.636 6.031 0.605 -0.668
130 Ce 1 12.000 6.637 6.030 0.607 -0.668
131 Ce 1 12.000 6.640 6.031 0.609 -0.671
132 Ce 1 12.000 6.718 5.947 0.771 -0.666
133 O 2 6.000 2.682 2.987 -0.304 0.331
134 O 2 6.000 2.686 2.983 -0.297 0.331
135 O 2 6.000 2.675 2.992 -0.317 0.332
136 O 2 6.000 2.646 3.011 -0.365 0.343
137 O 2 6.000 2.663 2.998 -0.335 0.338
138 O 2 6.000 2.642 3.013 -0.371 0.345
139 O 2 6.000 2.676 2.992 -0.316 0.332
140 O 2 6.000 2.653 3.003 -0.350 0.344
141 Ce 1 12.000 6.633 6.038 0.594 -0.671
142 Ce 1 12.000 6.725 5.956 0.769 -0.682
143 Ce 1 12.000 6.725 5.969 0.755 -0.694
144 Ce 1 12.000 6.637 6.011 0.626 -0.648
145 O 2 6.000 2.749 2.919 -0.170 0.332
146 O 2 6.000 2.751 2.919 -0.167 0.330
147 O 2 6.000 2.622 3.027 -0.405 0.351
148 O 2 6.000 2.642 3.012 -0.371 0.346
149 O 2 6.000 2.644 3.012 -0.368 0.343
150 O 2 6.000 2.661 3.002 -0.341 0.337
151 O 2 6.000 2.765 2.903 -0.139 0.332
152 O 2 6.000 2.741 2.929 -0.188 0.330
153 Ce 1 12.000 6.725 5.967 0.758 -0.692
154 Ce 1 12.000 6.726 5.966 0.761 -0.692
155 Ce 1 12.000 6.636 6.030 0.607 -0.666
156 Ce 1 12.000 6.718 5.959 0.759 -0.676
157 O 2 6.000 2.658 2.999 -0.341 0.343
158 O 2 6.000 2.750 2.919 -0.169 0.330
159 O 2 6.000 2.678 2.986 -0.308 0.335
160 O 2 6.000 2.742 2.925 -0.183 0.332
161 O 2 6.000 2.715 2.946 -0.231 0.340
162 O 2 6.000 2.680 2.985 -0.305 0.334
163 O 2 6.000 2.749 2.918 -0.170 0.333
164 O 2 6.000 2.655 3.003 -0.347 0.342
165 Ce 1 12.000 6.635 6.033 0.601 -0.668
166 Ce 1 12.000 6.005 6.657 -0.652 -0.662
167 Ce 1 12.000 6.634 6.033 0.601 -0.668
168 Ce 1 12.000 6.717 5.961 0.756 -0.677
169 O 2 6.000 2.694 2.965 -0.271 0.341
170 O 2 6.000 2.730 2.967 -0.237 0.303
171 O 2 6.000 2.675 2.990 -0.315 0.335
172 O 2 6.000 2.678 2.986 -0.308 0.335
173 O 2 6.000 2.670 2.994 -0.324 0.337
174 O 2 6.000 2.683 2.986 -0.302 0.331
175 O 2 6.000 2.680 2.983 -0.302 0.337
176 O 2 6.000 2.653 3.001 -0.348 0.346
177 Ce 1 12.000 6.636 6.032 0.604 -0.668
178 Ce 1 12.000 6.644 6.024 0.620 -0.668
179 Ce 1 12.000 6.638 6.027 0.611 -0.665
180 Ce 1 12.000 6.699 5.860 0.839 -0.559
181 O 2 6.000 2.699 2.960 -0.261 0.340
182 O 2 6.000 2.746 2.921 -0.176 0.333
183 O 2 6.000 2.674 2.992 -0.318 0.334
184 O 2 6.000 2.699 2.955 -0.257 0.346
185 O 2 6.000 2.760 2.911 -0.151 0.328
186 O 2 6.000 2.683 2.986 -0.303 0.332
187 O 2 6.000 2.740 2.928 -0.188 0.333
188 O 2 6.000 2.647 3.008 -0.361 0.345
189 Ce 1 12.000 6.719 5.973 0.746 -0.692
190 Ce 1 12.000 6.007 6.656 -0.649 -0.663
191 Ce 1 12.000 6.634 6.028 0.605 -0.662
192 Ce 1 12.000 6.699 5.970 0.729 -0.669
193 O 2 6.000 2.809 2.857 -0.048 0.334
194 O 2 6.000 2.761 2.909 -0.148 0.329
195 O 2 6.000 2.756 2.915 -0.159 0.329
196 O 2 6.000 2.684 2.980 -0.296 0.335
197 O 2 6.000 2.672 2.988 -0.316 0.340
198 O 2 6.000 2.758 2.911 -0.153 0.331
199 O 2 6.000 2.746 2.922 -0.176 0.332
200 O 2 6.000 2.823 2.845 -0.023 0.332
201 Ce 1 12.000 6.637 6.032 0.605 -0.669
202 Ce 1 12.000 6.641 6.028 0.612 -0.669
203 Ce 1 12.000 6.637 6.029 0.608 -0.666
204 Ce 1 12.000 6.649 6.001 0.647 -0.650
205 O 2 6.000 2.687 2.981 -0.294 0.332
206 O 2 6.000 2.678 2.988 -0.311 0.334
207 O 2 6.000 2.744 2.924 -0.180 0.332
208 O 2 6.000 2.766 2.906 -0.140 0.328
209 O 2 6.000 2.733 2.932 -0.199 0.334
210 O 2 6.000 2.760 2.911 -0.151 0.329
211 O 2 6.000 2.685 2.982 -0.297 0.333
212 O 2 6.000 2.652 3.002 -0.350 0.346
213 Ce 1 12.000 6.002 6.658 -0.656 -0.660
214 Ce 1 12.000 6.635 6.035 0.600 -0.671
215 Ce 1 12.000 6.638 6.028 0.610 -0.666
216 Ce 1 12.000 6.717 5.955 0.763 -0.672
217 O 2 6.000 2.671 2.993 -0.321 0.336
218 O 2 6.000 2.669 2.993 -0.325 0.338
219 O 2 6.000 2.673 2.990 -0.317 0.337
220 O 2 6.000 2.676 2.990 -0.315 0.334
221 O 2 6.000 2.655 3.004 -0.349 0.341
222 O 2 6.000 2.678 2.987 -0.309 0.335
223 O 2 6.000 2.654 3.004 -0.350 0.342
224 O 2 6.000 2.682 2.986 -0.304 0.333
225 Ce 1 12.000 6.699 5.992 0.707 -0.692
226 Ce 1 12.000 6.637 6.032 0.605 -0.668
227 Ce 1 12.000 6.635 6.033 0.602 -0.668
228 Ce 1 12.000 6.645 6.005 0.641 -0.650
229 O 2 6.000 2.652 3.007 -0.355 0.341
230 O 2 6.000 2.682 2.987 -0.305 0.330
231 O 2 6.000 2.671 2.996 -0.325 0.334
232 O 2 6.000 2.669 2.997 -0.328 0.334
233 O 2 6.000 2.672 2.991 -0.318 0.337
234 O 2 6.000 2.645 3.012 -0.367 0.343
235 O 2 6.000 2.627 3.022 -0.396 0.351
236 O 2 6.000 2.675 2.990 -0.315 0.334
237 Ce 1 12.000 6.634 6.034 0.600 -0.669
238 Ce 1 12.000 6.720 5.971 0.748 -0.691
239 Ce 1 12.000 6.634 6.033 0.602 -0.667
240 Ce 1 12.000 6.703 5.968 0.735 -0.672
241 O 2 6.000 2.665 2.998 -0.333 0.337
242 O 2 6.000 2.673 2.993 -0.320 0.334
243 O 2 6.000 2.750 2.920 -0.170 0.330
244 O 2 6.000 2.743 2.926 -0.182 0.331
245 O 2 6.000 2.718 2.941 -0.223 0.340
246 O 2 6.000 2.720 2.942 -0.222 0.339
247 O 2 6.000 2.678 2.989 -0.311 0.332
248 O 2 6.000 2.650 3.004 -0.355 0.346
249 Ce 1 12.000 6.004 6.659 -0.655 -0.664
250 Ce 1 12.000 6.724 5.967 0.756 -0.691
251 Ce 1 12.000 6.634 6.036 0.597 -0.670
252 Ce 1 12.000 6.720 5.959 0.761 -0.679
253 O 2 6.000 2.670 2.995 -0.324 0.335
254 O 2 6.000 2.677 2.990 -0.312 0.333
255 O 2 6.000 2.649 3.007 -0.358 0.344
256 O 2 6.000 2.678 2.988 -0.310 0.334
257 O 2 6.000 2.762 2.907 -0.145 0.331
258 O 2 6.000 2.655 3.003 -0.348 0.341
259 O 2 6.000 2.647 3.010 -0.363 0.343
260 O 2 6.000 2.682 2.986 -0.304 0.332
261 Ce 1 12.000 6.636 6.030 0.607 -0.666
262 Ce 1 12.000 6.637 6.032 0.605 -0.669
263 Ce 1 12.000 6.721 5.966 0.755 -0.687
264 Ce 1 12.000 6.716 5.955 0.761 -0.670
265 O 2 6.000 2.673 2.993 -0.319 0.334
266 O 2 6.000 2.676 2.989 -0.313 0.335
267 O 2 6.000 2.662 2.997 -0.335 0.341
268 O 2 6.000 2.746 2.921 -0.175 0.333
269 O 2 6.000 2.682 2.984 -0.302 0.334
270 O 2 6.000 2.671 2.994 -0.323 0.335
271 O 2 6.000 2.650 3.007 -0.357 0.344
272 O 2 6.000 2.675 2.990 -0.316 0.335
273 Ce 1 12.000 6.634 6.032 0.602 -0.665
274 Ce 1 12.000 6.636 6.034 0.602 -0.671
275 Ce 1 12.000 6.723 5.965 0.758 -0.689
276 Ce 1 12.000 6.678 5.990 0.688 -0.668
277 O 2 6.000 2.645 3.009 -0.365 0.346
278 O 2 6.000 2.636 3.019 -0.383 0.346
279 O 2 6.000 2.681 2.986 -0.305 0.333
280 O 2 6.000 2.680 2.986 -0.306 0.334
281 O 2 6.000 2.689 2.980 -0.291 0.331
282 O 2 6.000 2.675 2.989 -0.314 0.335
283 O 2 6.000 2.679 2.991 -0.311 0.330
284 O 2 6.000 2.652 3.006 -0.354 0.341
285 Ce 1 12.000 6.638 6.031 0.607 -0.669
286 Ce 1 12.000 6.636 6.034 0.603 -0.670
287 Ce 1 12.000 6.634 6.032 0.603 -0.666
288 Ce 1 12.000 6.700 5.974 0.725 -0.674
289 O 2 6.000 2.662 2.999 -0.337 0.339
290 O 2 6.000 2.681 2.985 -0.304 0.334
291 O 2 6.000 2.744 2.923 -0.179 0.334
292 O 2 6.000 2.653 3.005 -0.352 0.343
293 O 2 6.000 2.689 2.981 -0.293 0.330
294 O 2 6.000 2.681 2.986 -0.305 0.334
295 O 2 6.000 2.676 2.992 -0.316 0.332
296 O 2 6.000 2.648 3.007 -0.359 0.345
297 Ce 1 12.000 6.646 6.022 0.624 -0.669
298 Ce 1 12.000 6.641 6.032 0.609 -0.673
299 Ce 1 12.000 6.639 6.030 0.609 -0.670
300 Ce 1 12.000 6.721 5.952 0.769 -0.672
301 O 2 6.000 2.650 3.009 -0.359 0.341
302 O 2 6.000 2.666 2.995 -0.329 0.338
303 O 2 6.000 2.650 3.007 -0.356 0.343
304 O 2 6.000 2.672 2.994 -0.323 0.334
305 O 2 6.000 2.657 3.003 -0.346 0.340
306 O 2 6.000 2.708 2.953 -0.245 0.339
307 O 2 6.000 2.682 2.987 -0.305 0.332
308 O 2 6.000 2.674 2.993 -0.319 0.333
309 Ce 1 12.000 6.724 5.969 0.755 -0.693
310 Ce 1 12.000 6.717 5.982 0.736 -0.699
311 Ce 1 12.000 6.638 6.030 0.608 -0.669
312 Ce 1 12.000 6.710 5.961 0.749 -0.671
313 O 2 6.000 2.716 2.944 -0.228 0.340
314 O 2 6.000 2.759 2.913 -0.154 0.328
315 O 2 6.000 2.682 2.985 -0.303 0.332
316 O 2 6.000 2.676 2.989 -0.313 0.335
317 O 2 6.000 2.653 3.004 -0.351 0.343
318 O 2 6.000 2.680 2.987 -0.307 0.333
319 O 2 6.000 2.747 2.920 -0.173 0.333
320 O 2 6.000 2.740 2.927 -0.187 0.333
321 Ce 1 12.000 6.726 5.965 0.761 -0.691
322 Ce 1 12.000 6.632 6.033 0.599 -0.665
323 Ce 1 12.000 6.634 6.036 0.598 -0.670
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7650.098888062932019
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -7650.0988880629
Internal Pressure [bar] = 7002.4096862209
Real energy change = -0.3281015812
Predicted change in energy = -0.2420527848
Scaling factor = 0.0000000000
Step size = 0.6315959545
Trust radius = 1.8897261329
Decrease in energy = YES
Used time = 760.771
Convergence check :
Max. step size = 0.6315959545
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0360362383
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0254013284
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0029403222
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 7001.3964362209
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
CELL| Volume [angstrom^3]: 4756.847216
CELL| Vector a [angstrom]: 16.820 0.000 0.000 |a| = 16.819796
CELL| Vector b [angstrom]: -0.002 16.816 0.000 |b| = 16.815636
CELL| Vector c [angstrom]: 0.013 0.012 16.818 |c| = 16.818429
CELL| Angle (b,c), alpha [degree]: 89.958878
CELL| Angle (a,c), beta [degree]: 89.955604
CELL| Angle (a,b), gamma [degree]: 90.005928
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1953314 cutoff [a.u.] 250.00
count for grid 2: 1174594 cutoff [a.u.] 83.33
count for grid 3: 903101 cutoff [a.u.] 27.78
count for grid 4: 583808 cutoff [a.u.] 9.26
total gridlevel count : 4614817
PW_GRID| Information for grid number 13
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.2322E-02 Volume (a.u.^3) 32100.7966
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 600.0 600 600
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 14
PW_GRID| Number of the reference grid 13
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1305E-01 Volume (a.u.^3) 32100.7966
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 15
PW_GRID| Number of the reference grid 13
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7609E-01 Volume (a.u.^3) 32100.7966
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 16
PW_GRID| Number of the reference grid 13
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3523 Volume (a.u.^3) 32100.7966
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 13
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 14
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 15
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 16
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 15.1 0.00020257 -7649.7694057936 -7.65E+03
2 OT DIIS 0.80E-01 25.9 0.00016008 -7649.8240389381 -5.46E-02
3 OT DIIS 0.80E-01 25.9 0.00012073 -7649.8953919308 -7.14E-02
4 OT DIIS 0.80E-01 26.1 0.00008701 -7649.9718818664 -7.65E-02
5 OT DIIS 0.80E-01 26.1 0.00006800 -7650.0201933896 -4.83E-02
6 OT DIIS 0.80E-01 26.1 0.00005065 -7650.0609582680 -4.08E-02
7 OT DIIS 0.80E-01 26.1 0.00003817 -7650.0875755110 -2.66E-02
8 OT DIIS 0.80E-01 26.1 0.00002851 -7650.1032892439 -1.57E-02
9 OT DIIS 0.80E-01 26.3 0.00002418 -7650.1094921817 -6.20E-03
10 OT DIIS 0.80E-01 26.1 0.00002005 -7650.1151385327 -5.65E-03
11 OT DIIS 0.80E-01 26.3 0.00001727 -7650.1189661942 -3.83E-03
12 OT DIIS 0.80E-01 26.1 0.00001512 -7650.1221356947 -3.17E-03
13 OT DIIS 0.80E-01 26.3 0.00001343 -7650.1247115507 -2.58E-03
14 OT DIIS 0.80E-01 26.6 0.00001227 -7650.1265065787 -1.80E-03
15 OT DIIS 0.80E-01 26.3 0.00001146 -7650.1278575121 -1.35E-03
16 OT DIIS 0.80E-01 26.3 0.00001047 -7650.1294688139 -1.61E-03
17 OT DIIS 0.80E-01 26.3 0.00000964 -7650.1309415563 -1.47E-03
*** SCF run converged in 17 steps ***
Electronic density on regular grids: -2585.9999999996 0.0000000004
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000004
Total charge density g-space grids: 0.0000000004
Overlap energy of the core charge distribution: 0.00000000003351
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4492.82121262546389
Hartree energy: 6465.28921567028556
Exchange-correlation energy: -1320.47408148796876
Total energy: -7650.13094155629642
outer SCF iter = 1 RMS gradient = 0.96E-05 energy = -7650.1309415563
outer SCF loop converged in 1 iterations or 17 steps
Integrated absolute spin density : 159.4405905645
Ideal and single determinant S**2 : 2.000000 66.855525
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_3.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_3.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.928557 5.043963 1.027480 0.884593
2 O 2 3.119522 3.395305 -0.514828 -0.275783
3 O 2 3.029981 3.477749 -0.507730 -0.447768
4 O 2 3.142037 3.377418 -0.519455 -0.235381
5 O 2 3.085974 3.440113 -0.526087 -0.354139
6 O 2 3.023050 3.479809 -0.502859 -0.456759
7 O 2 3.168406 3.360048 -0.528454 -0.191642
8 O 2 3.068831 3.449880 -0.518712 -0.381049
9 O 2 3.186488 3.343371 -0.529859 -0.156883
10 Ce 1 5.837133 5.113434 1.049433 0.723699
11 Ce 1 5.932819 5.044193 1.022988 0.888626
12 Ce 1 5.830828 5.118447 1.050725 0.712381
13 Ce 1 5.928782 5.040329 1.030889 0.888453
14 O 2 3.073425 3.445984 -0.519409 -0.372559
15 O 2 3.065181 3.453322 -0.518503 -0.388140
16 O 2 3.072706 3.448865 -0.521571 -0.376159
17 O 2 3.075809 3.446878 -0.522687 -0.371069
18 O 2 3.002082 3.494375 -0.496457 -0.492293
19 O 2 3.083116 3.438901 -0.522017 -0.355784
20 O 2 3.049267 3.463213 -0.512480 -0.413945
21 O 2 3.077396 3.445862 -0.523258 -0.368466
22 Ce 1 5.935205 5.047145 1.017650 0.888060
23 Ce 1 5.932857 5.049641 1.017502 0.883216
24 Ce 1 5.912782 5.066024 1.021194 0.846759
25 Ce 1 5.931625 5.041732 1.026643 0.889892
26 O 2 3.175895 3.355164 -0.531059 -0.179269
27 O 2 3.258731 3.269788 -0.528519 -0.011057
28 O 2 3.068383 3.452511 -0.520894 -0.384128
29 O 2 3.101679 3.412095 -0.513774 -0.310415
30 O 2 3.158067 3.373315 -0.531382 -0.215248
31 O 2 3.074975 3.447724 -0.522699 -0.372749
32 O 2 3.254897 3.272226 -0.527123 -0.017329
33 O 2 3.126526 3.392342 -0.518868 -0.265816
34 Ce 1 5.842210 5.110809 1.046980 0.731401
35 Ce 1 5.148235 5.788050 1.063715 -0.639815
36 Ce 1 5.835007 5.116553 1.048440 0.718455
37 Ce 1 5.841743 5.101614 1.056643 0.740129
38 O 2 3.113894 3.412252 -0.526146 -0.298358
39 O 2 3.146146 3.380291 -0.526437 -0.234145
40 O 2 3.169696 3.357498 -0.527194 -0.187803
41 O 2 3.174610 3.381922 -0.556531 -0.207312
42 O 2 3.138166 3.384253 -0.522420 -0.246087
43 O 2 3.118077 3.392753 -0.510830 -0.274676
44 O 2 3.079175 3.442328 -0.521503 -0.363154
45 O 2 3.069177 3.452463 -0.521640 -0.383286
46 Ce 1 5.162064 5.770752 1.067185 -0.608688
47 Ce 1 5.840085 5.107616 1.052299 0.732469
48 Ce 1 6.017525 5.043942 0.938533 0.973582
49 Ce 1 5.940658 5.041025 1.018317 0.899633
50 O 2 3.020689 3.480616 -0.501304 -0.459927
51 O 2 3.061571 3.455210 -0.516781 -0.393639
52 O 2 3.075148 3.446203 -0.521351 -0.371055
53 O 2 3.066413 3.453036 -0.519449 -0.386624
54 O 2 3.053476 3.462762 -0.516238 -0.409286
55 O 2 3.072783 3.447442 -0.520225 -0.374659
56 O 2 3.158115 3.370079 -0.528194 -0.211965
57 O 2 3.065129 3.454180 -0.519309 -0.389051
58 Ce 1 5.847262 5.107327 1.045412 0.739935
59 Ce 1 5.834639 5.116010 1.049350 0.718629
60 Ce 1 5.838333 5.115449 1.046218 0.722884
61 Ce 1 5.896176 5.069283 1.034541 0.826894
62 O 2 3.118435 3.398010 -0.516445 -0.279574
63 O 2 3.128946 3.432058 -0.561004 -0.303112
64 O 2 3.214661 3.351031 -0.565692 -0.136371
65 O 2 3.106106 3.447006 -0.553112 -0.340901
66 O 2 3.198177 3.328316 -0.526493 -0.130139
67 O 2 3.038755 3.467775 -0.506530 -0.429020
68 O 2 3.161722 3.364602 -0.526324 -0.202881
69 Ce 1 6.012886 5.047265 0.939848 0.965621
70 Ce 1 6.009109 5.051923 0.938968 0.957186
71 Ce 1 5.925639 5.048038 1.026322 0.877601
72 Ce 1 5.865010 5.077533 1.057457 0.787477
73 O 2 3.048608 3.463278 -0.511885 -0.414670
74 O 2 3.122279 3.393227 -0.515506 -0.270948
75 O 2 3.073889 3.446619 -0.520509 -0.372730
76 O 2 3.134250 3.381281 -0.515531 -0.247031
77 O 2 3.111680 3.405426 -0.517107 -0.293746
78 O 2 3.069110 3.446436 -0.515546 -0.377326
79 O 2 3.171201 3.357899 -0.529101 -0.186698
80 O 2 3.179952 3.350888 -0.530840 -0.170936
81 Ce 1 5.921925 5.058923 1.019152 0.863001
82 Ce 1 5.167985 5.770667 1.061348 -0.602681
83 Ce 1 5.925104 5.050745 1.024152 0.874359
84 Ce 1 5.140996 5.790162 1.068842 -0.649166
85 O 2 3.193083 3.335756 -0.528839 -0.142673
86 O 2 3.007274 3.490749 -0.498023 -0.483476
87 O 2 3.158054 3.368139 -0.526193 -0.210086
88 O 2 3.155852 3.372576 -0.528428 -0.216725
89 O 2 3.155557 3.373735 -0.529292 -0.218178
90 O 2 3.173542 3.353622 -0.527164 -0.180079
91 O 2 3.069057 3.451167 -0.520224 -0.382111
92 O 2 3.088341 3.440120 -0.528462 -0.351779
93 Ce 1 5.155037 5.781750 1.063213 -0.626712
94 Ce 1 5.838610 5.112333 1.049057 0.726277
95 Ce 1 5.824945 5.123613 1.051442 0.701332
96 Ce 1 5.932193 5.037791 1.030016 0.894402
97 O 2 3.080945 3.430968 -0.511914 -0.350023
98 O 2 3.069329 3.450302 -0.519631 -0.380972
99 O 2 3.131702 3.428489 -0.560191 -0.296786
100 O 2 3.050032 3.463147 -0.513179 -0.413115
101 O 2 3.049982 3.464351 -0.514333 -0.414369
102 O 2 3.087801 3.435798 -0.523599 -0.347997
103 O 2 3.079124 3.445957 -0.525081 -0.366833
104 O 2 3.050180 3.458542 -0.508722 -0.408362
105 Ce 1 5.854662 5.095016 1.050322 0.759645
106 Ce 1 5.838985 5.113236 1.047778 0.725749
107 Ce 1 5.842155 5.110667 1.047177 0.731488
108 Ce 1 5.928522 5.044512 1.026966 0.884010
109 O 2 3.165868 3.359584 -0.525451 -0.193716
110 O 2 3.036355 3.471860 -0.508215 -0.435505
111 O 2 3.117839 3.397482 -0.515321 -0.279643
112 O 2 3.047148 3.463052 -0.510200 -0.415905
113 O 2 3.071004 3.451737 -0.522741 -0.380733
114 O 2 3.182939 3.347619 -0.530558 -0.164679
115 O 2 3.079731 3.442679 -0.522409 -0.362948
116 O 2 3.150905 3.379688 -0.530593 -0.228783
117 Ce 1 5.927285 5.053389 1.019326 0.873896
118 Ce 1 5.934465 5.051362 1.014173 0.883102
119 Ce 1 5.835990 5.113524 1.050486 0.722466
120 Ce 1 5.843643 5.102385 1.053972 0.741258
121 O 2 3.035804 3.473861 -0.509665 -0.438057
122 O 2 3.029885 3.478326 -0.508211 -0.448442
123 O 2 3.077620 3.447047 -0.524667 -0.369428
124 O 2 3.074896 3.447877 -0.522772 -0.372981
125 O 2 3.069406 3.451068 -0.520475 -0.381662
126 O 2 3.067239 3.454681 -0.521920 -0.387442
127 O 2 3.063299 3.456278 -0.519576 -0.392979
128 O 2 3.040820 3.470734 -0.511553 -0.429914
129 Ce 1 5.851674 5.104054 1.044272 0.747620
130 Ce 1 5.850747 5.104093 1.045160 0.746654
131 Ce 1 5.849839 5.107120 1.043041 0.742718
132 Ce 1 5.927127 5.042508 1.030366 0.884619
133 O 2 3.074526 3.448452 -0.522978 -0.373926
134 O 2 3.083946 3.442663 -0.526609 -0.358717
135 O 2 3.065886 3.456319 -0.522205 -0.390433
136 O 2 3.035123 3.473460 -0.508583 -0.438337
137 O 2 3.051922 3.462265 -0.514187 -0.410343
138 O 2 3.031500 3.476262 -0.507762 -0.444763
139 O 2 3.065035 3.454280 -0.519315 -0.389245
140 O 2 3.048588 3.464037 -0.512626 -0.415449
141 Ce 1 5.845375 5.110303 1.044322 0.735072
142 Ce 1 5.936915 5.043411 1.019674 0.893504
143 Ce 1 5.931457 5.048340 1.020203 0.883116
144 Ce 1 5.839264 5.098547 1.062189 0.740717
145 O 2 3.160103 3.366606 -0.526709 -0.206503
146 O 2 3.172499 3.355246 -0.527745 -0.182747
147 O 2 3.006070 3.491688 -0.497758 -0.485617
148 O 2 3.031018 3.474693 -0.505711 -0.443675
149 O 2 3.033809 3.473979 -0.507789 -0.440170
150 O 2 3.050346 3.464350 -0.514695 -0.414004
151 O 2 3.172361 3.350218 -0.522579 -0.177857
152 O 2 3.148719 3.376480 -0.525199 -0.227761
153 Ce 1 5.938161 5.046251 1.015588 0.891910
154 Ce 1 5.927496 5.051601 1.020903 0.875895
155 Ce 1 5.838339 5.108779 1.052882 0.729560
156 Ce 1 5.929609 5.046212 1.024179 0.883396
157 O 2 3.051315 3.462011 -0.513327 -0.410696
158 O 2 3.163436 3.365042 -0.528478 -0.201607
159 O 2 3.077775 3.445818 -0.523593 -0.368043
160 O 2 3.148442 3.376768 -0.525210 -0.228326
161 O 2 3.102886 3.411322 -0.514207 -0.308436
162 O 2 3.078029 3.445375 -0.523404 -0.367347
163 O 2 3.168036 3.358141 -0.526177 -0.190105
164 O 2 3.045064 3.467298 -0.512362 -0.422234
165 Ce 1 5.841725 5.110296 1.047979 0.731429
166 Ce 1 5.159860 5.777153 1.062987 -0.617293
167 Ce 1 5.833821 5.119631 1.046548 0.714190
168 Ce 1 5.928706 5.048068 1.023226 0.880637
169 O 2 3.104936 3.416019 -0.520955 -0.311084
170 O 2 3.133554 3.427839 -0.561393 -0.294285
171 O 2 3.070405 3.450643 -0.521047 -0.380238
172 O 2 3.081056 3.443261 -0.524317 -0.362206
173 O 2 3.054165 3.462932 -0.517097 -0.408768
174 O 2 3.067201 3.452607 -0.519808 -0.385407
175 O 2 3.079105 3.440189 -0.519294 -0.361084
176 O 2 3.045591 3.461730 -0.507322 -0.416139
177 Ce 1 5.848348 5.106957 1.044695 0.741391
178 Ce 1 5.850750 5.097923 1.051327 0.752827
179 Ce 1 5.843692 5.107348 1.048959 0.736344
180 Ce 1 5.989451 5.067886 0.942663 0.921564
181 O 2 3.088426 3.423804 -0.512230 -0.335378
182 O 2 3.160283 3.363694 -0.523976 -0.203411
183 O 2 3.065251 3.452759 -0.518010 -0.387508
184 O 2 3.090079 3.416926 -0.507005 -0.326848
185 O 2 3.179516 3.350618 -0.530134 -0.171102
186 O 2 3.080057 3.444218 -0.524275 -0.364162
187 O 2 3.147260 3.378133 -0.525392 -0.230873
188 O 2 3.037835 3.469986 -0.507821 -0.432151
189 Ce 1 5.927871 5.053951 1.018178 0.873919
190 Ce 1 5.168424 5.768959 1.062617 -0.600535
191 Ce 1 5.837124 5.113755 1.049121 0.723369
192 Ce 1 5.917555 5.053514 1.028931 0.864040
193 O 2 3.207061 3.315141 -0.522202 -0.108081
194 O 2 3.176057 3.353484 -0.529541 -0.177427
195 O 2 3.174882 3.354571 -0.529452 -0.179689
196 O 2 3.083589 3.440514 -0.524103 -0.356924
197 O 2 3.064561 3.451678 -0.516239 -0.387117
198 O 2 3.167460 3.359529 -0.526989 -0.192069
199 O 2 3.146515 3.379720 -0.526235 -0.233205
200 O 2 3.255163 3.275304 -0.530467 -0.020141
201 Ce 1 5.846989 5.106749 1.046261 0.740240
202 Ce 1 5.852613 5.101665 1.045723 0.750948
203 Ce 1 5.831110 5.118957 1.049934 0.712153
204 Ce 1 5.856485 5.085353 1.058163 0.771132
205 O 2 3.082734 3.442411 -0.525145 -0.359677
206 O 2 3.072342 3.449767 -0.522110 -0.377425
207 O 2 3.153061 3.371789 -0.524850 -0.218729
208 O 2 3.180523 3.349553 -0.530076 -0.169030
209 O 2 3.136931 3.387157 -0.524087 -0.250226
210 O 2 3.178469 3.350877 -0.529346 -0.172408
211 O 2 3.082029 3.442119 -0.524148 -0.360090
212 O 2 3.047057 3.460901 -0.507958 -0.413843
213 Ce 1 5.161577 5.774107 1.064316 -0.612530
214 Ce 1 5.836830 5.114417 1.048753 0.722413
215 Ce 1 5.827519 5.117466 1.055015 0.710053
216 Ce 1 5.927681 5.047959 1.024360 0.879722
217 O 2 3.059720 3.456225 -0.515945 -0.396505
218 O 2 3.070545 3.450224 -0.520770 -0.379679
219 O 2 3.067118 3.450573 -0.517690 -0.383455
220 O 2 3.074824 3.448530 -0.523354 -0.373705
221 O 2 3.023035 3.480132 -0.503167 -0.457096
222 O 2 3.073607 3.448360 -0.521967 -0.374753
223 O 2 3.045686 3.465496 -0.511182 -0.419810
224 O 2 3.076861 3.446744 -0.523605 -0.369883
225 Ce 1 5.924268 5.058860 1.016872 0.865408
226 Ce 1 5.849717 5.107429 1.042854 0.742288
227 Ce 1 5.839781 5.112685 1.047534 0.727097
228 Ce 1 5.865826 5.084006 1.050168 0.781819
229 O 2 3.036768 3.475208 -0.511977 -0.438440
230 O 2 3.065625 3.454520 -0.520145 -0.388895
231 O 2 3.062917 3.457157 -0.520074 -0.394240
232 O 2 3.063578 3.458005 -0.521583 -0.394426
233 O 2 3.067826 3.451369 -0.519195 -0.383543
234 O 2 3.031659 3.475893 -0.507552 -0.444234
235 O 2 3.011567 3.489256 -0.500822 -0.477689
236 O 2 3.064604 3.454412 -0.519015 -0.389808
237 Ce 1 5.844160 5.108097 1.047744 0.736063
238 Ce 1 5.933823 5.050732 1.015445 0.883092
239 Ce 1 5.849829 5.109118 1.041054 0.740711
240 Ce 1 5.927449 5.048761 1.023790 0.878688
241 O 2 3.052555 3.464239 -0.516793 -0.411684
242 O 2 3.068832 3.452433 -0.521264 -0.383601
243 O 2 3.157993 3.369742 -0.527735 -0.211749
244 O 2 3.158147 3.368955 -0.527102 -0.210809
245 O 2 3.118439 3.396924 -0.515363 -0.278485
246 O 2 3.127018 3.390895 -0.517912 -0.263877
247 O 2 3.074542 3.448187 -0.522729 -0.373645
248 O 2 3.046068 3.465198 -0.511266 -0.419130
249 Ce 1 5.158545 5.781030 1.060426 -0.622485
250 Ce 1 5.928011 5.051798 1.020191 0.876213
251 Ce 1 5.836035 5.113402 1.050563 0.722633
252 Ce 1 5.935240 5.041820 1.022940 0.893420
253 O 2 3.067771 3.452790 -0.520561 -0.385020
254 O 2 3.069431 3.451554 -0.520985 -0.382123
255 O 2 3.042760 3.468235 -0.510995 -0.425474
256 O 2 3.074357 3.448737 -0.523094 -0.374381
257 O 2 3.174391 3.352411 -0.526802 -0.178021
258 O 2 3.046119 3.466100 -0.512219 -0.419980
259 O 2 3.034975 3.473657 -0.508632 -0.438683
260 O 2 3.071746 3.448819 -0.520565 -0.377073
261 Ce 1 5.839859 5.110326 1.049815 0.729534
262 Ce 1 5.844907 5.107346 1.047746 0.737561
263 Ce 1 5.932831 5.048910 1.018259 0.883920
264 Ce 1 5.938016 5.036946 1.025038 0.901071
265 O 2 3.057812 3.458422 -0.516234 -0.400610
266 O 2 3.070010 3.451546 -0.521555 -0.381536
267 O 2 3.046314 3.464437 -0.510751 -0.418123
268 O 2 3.153600 3.371091 -0.524692 -0.217491
269 O 2 3.083359 3.441931 -0.525291 -0.358572
270 O 2 3.064967 3.454379 -0.519347 -0.389412
271 O 2 3.040123 3.469683 -0.509806 -0.429560
272 O 2 3.067518 3.452849 -0.520367 -0.385331
273 Ce 1 5.843575 5.111429 1.044996 0.732145
274 Ce 1 5.844775 5.110704 1.044521 0.734070
275 Ce 1 5.926673 5.050824 1.022503 0.875849
276 Ce 1 5.918666 5.054830 1.026504 0.863837
277 O 2 3.035808 3.472697 -0.508505 -0.436888
278 O 2 3.023426 3.482721 -0.506147 -0.459294
279 O 2 3.077572 3.445284 -0.522856 -0.367712
280 O 2 3.071597 3.448935 -0.520532 -0.377338
281 O 2 3.087718 3.439912 -0.527630 -0.352194
282 O 2 3.064299 3.453903 -0.518202 -0.389603
283 O 2 3.071699 3.453028 -0.524727 -0.381328
284 O 2 3.040124 3.470289 -0.510413 -0.430165
285 Ce 1 5.838518 5.107177 1.054305 0.731341
286 Ce 1 5.842702 5.109676 1.047622 0.733026
287 Ce 1 5.849529 5.105034 1.045438 0.744495
288 Ce 1 5.931250 5.048681 1.020069 0.882570
289 O 2 3.039256 3.469438 -0.508694 -0.430182
290 O 2 3.078370 3.444072 -0.522442 -0.365702
291 O 2 3.157134 3.369851 -0.526985 -0.212717
292 O 2 3.039799 3.469841 -0.509640 -0.430042
293 O 2 3.088065 3.440125 -0.528191 -0.352060
294 O 2 3.072215 3.450463 -0.522678 -0.378247
295 O 2 3.070656 3.452204 -0.522859 -0.381548
296 O 2 3.034999 3.472391 -0.507390 -0.437392
297 Ce 1 5.852735 5.104125 1.043140 0.748610
298 Ce 1 5.847980 5.102776 1.049244 0.745204
299 Ce 1 5.850598 5.105706 1.043696 0.744891
300 Ce 1 5.934855 5.042130 1.023015 0.892725
301 O 2 3.041999 3.472546 -0.514545 -0.430547
302 O 2 3.057145 3.458462 -0.515607 -0.401317
303 O 2 3.038440 3.470859 -0.509299 -0.432419
304 O 2 3.064183 3.453968 -0.518151 -0.389786
305 O 2 3.044780 3.466527 -0.511307 -0.421747
306 O 2 3.106942 3.410282 -0.517224 -0.303340
307 O 2 3.064578 3.455288 -0.519866 -0.390710
308 O 2 3.066518 3.455569 -0.522087 -0.389051
309 Ce 1 5.927778 5.055234 1.016988 0.872544
310 Ce 1 5.932243 5.052547 1.015210 0.879696
311 Ce 1 5.847070 5.109351 1.043579 0.737719
312 Ce 1 5.924618 5.048950 1.026432 0.875667
313 O 2 3.111906 3.404002 -0.515908 -0.292097
314 O 2 3.168013 3.361446 -0.529459 -0.193433
315 O 2 3.074934 3.447584 -0.522518 -0.372650
316 O 2 3.070471 3.449324 -0.519795 -0.378854
317 O 2 3.047281 3.465151 -0.512432 -0.417870
318 O 2 3.076378 3.446690 -0.523067 -0.370312
319 O 2 3.158062 3.368088 -0.526150 -0.210026
320 O 2 3.157395 3.369733 -0.527128 -0.212338
321 Ce 1 5.932078 5.046740 1.021182 0.885338
322 Ce 1 5.834719 5.118446 1.046835 0.716273
323 Ce 1 5.838336 5.113840 1.047823 0.724496
# Total charge and spin 1294.000000 1292.000000 -0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.729 5.927 0.801 -0.656
2 O 2 6.000 2.712 2.949 -0.236 0.339
3 O 2 6.000 2.638 3.024 -0.386 0.338
4 O 2 6.000 2.731 2.933 -0.202 0.336
5 O 2 6.000 2.682 2.988 -0.307 0.330
6 O 2 6.000 2.631 3.025 -0.393 0.344
7 O 2 6.000 2.752 2.919 -0.166 0.329
8 O 2 6.000 2.670 2.998 -0.329 0.332
9 O 2 6.000 2.770 2.907 -0.136 0.323
10 Ce 1 12.000 6.647 6.011 0.637 -0.658
11 Ce 1 12.000 6.736 5.939 0.797 -0.675
12 Ce 1 12.000 6.649 6.011 0.638 -0.659
13 Ce 1 12.000 6.728 5.930 0.798 -0.658
14 O 2 6.000 2.672 2.994 -0.322 0.334
15 O 2 6.000 2.665 3.001 -0.336 0.334
16 O 2 6.000 2.672 2.997 -0.325 0.331
17 O 2 6.000 2.676 2.996 -0.320 0.328
18 O 2 6.000 2.615 3.038 -0.423 0.348
19 O 2 6.000 2.680 2.987 -0.307 0.333
20 O 2 6.000 2.653 3.009 -0.356 0.337
21 O 2 6.000 2.675 2.994 -0.319 0.332
22 Ce 1 12.000 6.732 5.954 0.778 -0.686
23 Ce 1 12.000 6.729 5.955 0.774 -0.685
24 Ce 1 12.000 6.719 5.971 0.748 -0.690
25 Ce 1 12.000 6.727 5.929 0.798 -0.656
26 O 2 6.000 2.759 2.914 -0.155 0.327
27 O 2 6.000 2.830 2.841 -0.011 0.328
28 O 2 6.000 2.668 3.000 -0.332 0.332
29 O 2 6.000 2.697 2.964 -0.267 0.338
30 O 2 6.000 2.744 2.930 -0.186 0.327
31 O 2 6.000 2.673 2.996 -0.323 0.331
32 O 2 6.000 2.829 2.843 -0.014 0.329
33 O 2 6.000 2.719 2.947 -0.228 0.335
34 Ce 1 12.000 6.648 6.017 0.631 -0.665
35 Ce 1 12.000 5.985 6.668 -0.683 -0.653
36 Ce 1 12.000 6.646 6.015 0.630 -0.661
37 Ce 1 12.000 6.648 5.990 0.658 -0.637
38 O 2 6.000 2.703 2.962 -0.259 0.335
39 O 2 6.000 2.733 2.936 -0.203 0.331
40 O 2 6.000 2.755 2.918 -0.163 0.327
41 O 2 6.000 2.759 2.939 -0.180 0.301
42 O 2 6.000 2.728 2.939 -0.211 0.333
43 O 2 6.000 2.712 2.948 -0.235 0.340
44 O 2 6.000 2.676 2.991 -0.315 0.332
45 O 2 6.000 2.669 3.001 -0.332 0.330
46 Ce 1 12.000 5.996 6.661 -0.665 -0.657
47 Ce 1 12.000 6.654 6.005 0.648 -0.659
48 Ce 1 12.000 6.742 5.821 0.920 -0.563
49 Ce 1 12.000 6.731 5.940 0.791 -0.670
50 O 2 6.000 2.628 3.024 -0.396 0.348
51 O 2 6.000 2.663 3.003 -0.340 0.334
52 O 2 6.000 2.676 2.995 -0.319 0.329
53 O 2 6.000 2.666 3.000 -0.334 0.334
54 O 2 6.000 2.656 3.008 -0.353 0.336
55 O 2 6.000 2.672 2.996 -0.324 0.333
56 O 2 6.000 2.744 2.928 -0.184 0.328
57 O 2 6.000 2.666 3.002 -0.337 0.332
58 Ce 1 12.000 6.655 6.012 0.643 -0.667
59 Ce 1 12.000 6.651 6.014 0.637 -0.665
60 Ce 1 12.000 6.646 6.013 0.633 -0.659
61 Ce 1 12.000 6.702 5.959 0.743 -0.661
62 O 2 6.000 2.713 2.953 -0.241 0.334
63 O 2 6.000 2.718 2.982 -0.264 0.300
64 O 2 6.000 2.792 2.912 -0.120 0.296
65 O 2 6.000 2.699 2.995 -0.296 0.306
66 O 2 6.000 2.780 2.894 -0.114 0.327
67 O 2 6.000 2.645 3.014 -0.370 0.341
68 O 2 6.000 2.747 2.923 -0.177 0.330
69 Ce 1 12.000 6.735 5.832 0.903 -0.568
70 Ce 1 12.000 6.720 5.847 0.874 -0.567
71 Ce 1 12.000 6.735 5.949 0.786 -0.683
72 Ce 1 12.000 6.664 5.975 0.689 -0.640
73 O 2 6.000 2.652 3.009 -0.357 0.339
74 O 2 6.000 2.715 2.948 -0.233 0.336
75 O 2 6.000 2.674 2.996 -0.322 0.330
76 O 2 6.000 2.727 2.939 -0.212 0.334
77 O 2 6.000 2.706 2.958 -0.253 0.336
78 O 2 6.000 2.671 2.996 -0.325 0.333
79 O 2 6.000 2.757 2.919 -0.163 0.324
80 O 2 6.000 2.762 2.911 -0.149 0.327
81 Ce 1 12.000 6.735 5.955 0.780 -0.690
82 Ce 1 12.000 5.997 6.660 -0.663 -0.657
83 Ce 1 12.000 6.736 5.954 0.783 -0.690
84 Ce 1 12.000 5.963 6.667 -0.704 -0.630
85 O 2 6.000 2.774 2.898 -0.124 0.328
86 O 2 6.000 2.618 3.034 -0.417 0.348
87 O 2 6.000 2.744 2.927 -0.182 0.329
88 O 2 6.000 2.741 2.930 -0.189 0.328
89 O 2 6.000 2.743 2.932 -0.189 0.326
90 O 2 6.000 2.758 2.914 -0.156 0.328
91 O 2 6.000 2.669 2.999 -0.330 0.332
92 O 2 6.000 2.686 2.989 -0.304 0.325
93 Ce 1 12.000 5.991 6.662 -0.671 -0.653
94 Ce 1 12.000 6.646 6.018 0.627 -0.664
95 Ce 1 12.000 6.644 6.017 0.627 -0.661
96 Ce 1 12.000 6.724 5.929 0.795 -0.653
97 O 2 6.000 2.677 2.978 -0.301 0.344
98 O 2 6.000 2.671 2.999 -0.328 0.330
99 O 2 6.000 2.722 2.980 -0.258 0.298
100 O 2 6.000 2.652 3.009 -0.357 0.339
101 O 2 6.000 2.653 3.010 -0.357 0.338
102 O 2 6.000 2.684 2.985 -0.302 0.331
103 O 2 6.000 2.678 2.995 -0.317 0.327
104 O 2 6.000 2.654 3.005 -0.351 0.341
105 Ce 1 12.000 6.660 6.002 0.658 -0.662
106 Ce 1 12.000 6.645 6.019 0.627 -0.664
107 Ce 1 12.000 6.650 6.014 0.636 -0.664
108 Ce 1 12.000 6.729 5.926 0.804 -0.655
109 O 2 6.000 2.751 2.919 -0.167 0.330
110 O 2 6.000 2.642 3.017 -0.376 0.341
111 O 2 6.000 2.711 2.952 -0.240 0.337
112 O 2 6.000 2.651 3.009 -0.357 0.340
113 O 2 6.000 2.671 3.000 -0.329 0.329
114 O 2 6.000 2.766 2.910 -0.144 0.325
115 O 2 6.000 2.676 2.990 -0.314 0.333
116 O 2 6.000 2.738 2.936 -0.199 0.326
117 Ce 1 12.000 6.732 5.952 0.780 -0.684
118 Ce 1 12.000 6.737 5.950 0.787 -0.687
119 Ce 1 12.000 6.644 6.019 0.626 -0.663
120 Ce 1 12.000 6.652 5.986 0.666 -0.638
121 O 2 6.000 2.641 3.019 -0.378 0.340
122 O 2 6.000 2.638 3.024 -0.387 0.338
123 O 2 6.000 2.676 2.996 -0.320 0.328
124 O 2 6.000 2.673 2.996 -0.323 0.332
125 O 2 6.000 2.669 2.999 -0.330 0.333
126 O 2 6.000 2.667 3.002 -0.335 0.332
127 O 2 6.000 2.664 3.004 -0.340 0.331
128 O 2 6.000 2.647 3.017 -0.370 0.337
129 Ce 1 12.000 6.650 6.014 0.636 -0.664
130 Ce 1 12.000 6.649 6.014 0.636 -0.663
131 Ce 1 12.000 6.654 6.014 0.640 -0.668
132 Ce 1 12.000 6.724 5.929 0.795 -0.653
133 O 2 6.000 2.674 2.997 -0.323 0.329
134 O 2 6.000 2.681 2.991 -0.310 0.327
135 O 2 6.000 2.666 3.004 -0.338 0.330
136 O 2 6.000 2.642 3.019 -0.378 0.339
137 O 2 6.000 2.654 3.009 -0.355 0.337
138 O 2 6.000 2.639 3.022 -0.383 0.340
139 O 2 6.000 2.667 3.002 -0.336 0.331
140 O 2 6.000 2.652 3.010 -0.358 0.338
141 Ce 1 12.000 6.643 6.024 0.619 -0.667
142 Ce 1 12.000 6.733 5.941 0.792 -0.674
143 Ce 1 12.000 6.730 5.957 0.774 -0.687
144 Ce 1 12.000 6.648 5.989 0.659 -0.637
145 O 2 6.000 2.747 2.926 -0.179 0.327
146 O 2 6.000 2.758 2.916 -0.159 0.326
147 O 2 6.000 2.618 3.036 -0.418 0.347
148 O 2 6.000 2.638 3.020 -0.382 0.341
149 O 2 6.000 2.641 3.020 -0.378 0.339
150 O 2 6.000 2.655 3.011 -0.356 0.334
151 O 2 6.000 2.758 2.912 -0.154 0.330
152 O 2 6.000 2.738 2.934 -0.197 0.328
153 Ce 1 12.000 6.732 5.954 0.778 -0.686
154 Ce 1 12.000 6.734 5.952 0.783 -0.686
155 Ce 1 12.000 6.645 6.014 0.631 -0.659
156 Ce 1 12.000 6.727 5.939 0.788 -0.665
157 O 2 6.000 2.654 3.007 -0.354 0.339
158 O 2 6.000 2.749 2.924 -0.175 0.327
159 O 2 6.000 2.675 2.994 -0.318 0.331
160 O 2 6.000 2.736 2.934 -0.198 0.330
161 O 2 6.000 2.698 2.963 -0.265 0.338
162 O 2 6.000 2.675 2.993 -0.318 0.331
163 O 2 6.000 2.753 2.918 -0.164 0.329
164 O 2 6.000 2.649 3.013 -0.364 0.339
165 Ce 1 12.000 6.646 6.017 0.629 -0.664
166 Ce 1 12.000 5.997 6.660 -0.663 -0.657
167 Ce 1 12.000 6.642 6.021 0.621 -0.662
168 Ce 1 12.000 6.727 5.941 0.786 -0.668
169 O 2 6.000 2.696 2.965 -0.269 0.338
170 O 2 6.000 2.723 2.979 -0.256 0.298
171 O 2 6.000 2.669 2.999 -0.329 0.332
172 O 2 6.000 2.678 2.991 -0.313 0.330
173 O 2 6.000 2.655 3.008 -0.353 0.337
174 O 2 6.000 2.668 2.999 -0.332 0.333
175 O 2 6.000 2.676 2.989 -0.313 0.334
176 O 2 6.000 2.649 3.007 -0.358 0.344
177 Ce 1 12.000 6.646 6.018 0.628 -0.664
178 Ce 1 12.000 6.663 5.999 0.665 -0.662
179 Ce 1 12.000 6.651 6.009 0.642 -0.660
180 Ce 1 12.000 6.705 5.857 0.849 -0.562
181 O 2 6.000 2.684 2.972 -0.287 0.344
182 O 2 6.000 2.747 2.923 -0.176 0.329
183 O 2 6.000 2.667 3.001 -0.334 0.332
184 O 2 6.000 2.689 2.968 -0.279 0.344
185 O 2 6.000 2.763 2.912 -0.149 0.325
186 O 2 6.000 2.679 2.994 -0.315 0.328
187 O 2 6.000 2.736 2.936 -0.199 0.328
188 O 2 6.000 2.645 3.016 -0.371 0.339
189 Ce 1 12.000 6.733 5.954 0.779 -0.687
190 Ce 1 12.000 6.000 6.659 -0.659 -0.659
191 Ce 1 12.000 6.645 6.013 0.632 -0.657
192 Ce 1 12.000 6.730 5.934 0.796 -0.664
193 O 2 6.000 2.787 2.879 -0.092 0.333
194 O 2 6.000 2.759 2.914 -0.154 0.327
195 O 2 6.000 2.759 2.915 -0.156 0.326
196 O 2 6.000 2.680 2.988 -0.308 0.333
197 O 2 6.000 2.664 2.997 -0.333 0.339
198 O 2 6.000 2.752 2.919 -0.167 0.329
199 O 2 6.000 2.733 2.936 -0.202 0.331
200 O 2 6.000 2.827 2.846 -0.019 0.327
201 Ce 1 12.000 6.656 6.010 0.646 -0.666
202 Ce 1 12.000 6.662 6.005 0.657 -0.666
203 Ce 1 12.000 6.648 6.013 0.636 -0.661
204 Ce 1 12.000 6.668 5.971 0.698 -0.639
205 O 2 6.000 2.680 2.990 -0.310 0.330
206 O 2 6.000 2.671 2.998 -0.327 0.332
207 O 2 6.000 2.741 2.930 -0.190 0.329
208 O 2 6.000 2.763 2.911 -0.147 0.326
209 O 2 6.000 2.727 2.943 -0.216 0.331
210 O 2 6.000 2.762 2.912 -0.150 0.326
211 O 2 6.000 2.679 2.990 -0.311 0.330
212 O 2 6.000 2.651 3.007 -0.356 0.342
213 Ce 1 12.000 5.993 6.662 -0.669 -0.655
214 Ce 1 12.000 6.645 6.021 0.624 -0.666
215 Ce 1 12.000 6.653 6.008 0.646 -0.661
216 Ce 1 12.000 6.729 5.931 0.798 -0.660
217 O 2 6.000 2.661 3.004 -0.343 0.336
218 O 2 6.000 2.669 2.998 -0.329 0.333
219 O 2 6.000 2.667 2.998 -0.331 0.335
220 O 2 6.000 2.673 2.997 -0.324 0.330
221 O 2 6.000 2.630 3.023 -0.393 0.347
222 O 2 6.000 2.672 2.996 -0.324 0.331
223 O 2 6.000 2.649 3.011 -0.362 0.339
224 O 2 6.000 2.675 2.994 -0.320 0.331
225 Ce 1 12.000 6.732 5.961 0.771 -0.693
226 Ce 1 12.000 6.646 6.018 0.628 -0.664
227 Ce 1 12.000 6.645 6.020 0.625 -0.664
228 Ce 1 12.000 6.665 5.975 0.690 -0.641
229 O 2 6.000 2.641 3.020 -0.379 0.339
230 O 2 6.000 2.667 3.001 -0.335 0.332
231 O 2 6.000 2.664 3.005 -0.341 0.331
232 O 2 6.000 2.664 3.006 -0.342 0.329
233 O 2 6.000 2.667 2.999 -0.332 0.334
234 O 2 6.000 2.639 3.022 -0.382 0.339
235 O 2 6.000 2.621 3.033 -0.412 0.346
236 O 2 6.000 2.665 3.002 -0.337 0.333
237 Ce 1 12.000 6.643 6.021 0.622 -0.663
238 Ce 1 12.000 6.732 5.954 0.778 -0.686
239 Ce 1 12.000 6.643 6.021 0.622 -0.664
240 Ce 1 12.000 6.726 5.938 0.788 -0.664
241 O 2 6.000 2.655 3.010 -0.355 0.335
242 O 2 6.000 2.669 3.000 -0.332 0.331
243 O 2 6.000 2.745 2.929 -0.184 0.327
244 O 2 6.000 2.745 2.928 -0.183 0.327
245 O 2 6.000 2.712 2.951 -0.239 0.337
246 O 2 6.000 2.719 2.946 -0.227 0.334
247 O 2 6.000 2.674 2.997 -0.323 0.329
248 O 2 6.000 2.649 3.010 -0.361 0.341
249 Ce 1 12.000 5.995 6.663 -0.668 -0.658
250 Ce 1 12.000 6.733 5.952 0.781 -0.684
251 Ce 1 12.000 6.644 6.022 0.622 -0.665
252 Ce 1 12.000 6.727 5.941 0.786 -0.668
253 O 2 6.000 2.668 3.001 -0.332 0.331
254 O 2 6.000 2.670 3.000 -0.330 0.331
255 O 2 6.000 2.647 3.014 -0.367 0.339
256 O 2 6.000 2.672 2.996 -0.324 0.331
257 O 2 6.000 2.758 2.913 -0.155 0.329
258 O 2 6.000 2.650 3.012 -0.362 0.338
259 O 2 6.000 2.641 3.020 -0.378 0.339
260 O 2 6.000 2.671 2.997 -0.326 0.332
261 Ce 1 12.000 6.648 6.013 0.635 -0.661
262 Ce 1 12.000 6.652 6.014 0.639 -0.666
263 Ce 1 12.000 6.729 5.952 0.777 -0.681
264 Ce 1 12.000 6.728 5.933 0.796 -0.661
265 O 2 6.000 2.660 3.006 -0.346 0.334
266 O 2 6.000 2.669 2.999 -0.331 0.332
267 O 2 6.000 2.650 3.009 -0.359 0.341
268 O 2 6.000 2.741 2.929 -0.188 0.330
269 O 2 6.000 2.679 2.990 -0.310 0.331
270 O 2 6.000 2.666 3.002 -0.336 0.332
271 O 2 6.000 2.645 3.015 -0.370 0.340
272 O 2 6.000 2.667 3.001 -0.334 0.332
273 Ce 1 12.000 6.646 6.015 0.631 -0.662
274 Ce 1 12.000 6.650 6.018 0.632 -0.668
275 Ce 1 12.000 6.732 5.950 0.782 -0.682
276 Ce 1 12.000 6.712 5.954 0.758 -0.667
277 O 2 6.000 2.641 3.018 -0.377 0.341
278 O 2 6.000 2.632 3.028 -0.396 0.340
279 O 2 6.000 2.676 2.993 -0.317 0.330
280 O 2 6.000 2.670 2.997 -0.327 0.333
281 O 2 6.000 2.684 2.988 -0.304 0.328
282 O 2 6.000 2.664 3.001 -0.337 0.334
283 O 2 6.000 2.671 3.001 -0.331 0.328
284 O 2 6.000 2.646 3.016 -0.371 0.338
285 Ce 1 12.000 6.648 6.015 0.634 -0.663
286 Ce 1 12.000 6.650 6.016 0.634 -0.666
287 Ce 1 12.000 6.649 6.014 0.635 -0.663
288 Ce 1 12.000 6.728 5.943 0.784 -0.671
289 O 2 6.000 2.644 3.015 -0.371 0.341
290 O 2 6.000 2.676 2.992 -0.316 0.331
291 O 2 6.000 2.743 2.928 -0.184 0.329
292 O 2 6.000 2.645 3.015 -0.371 0.340
293 O 2 6.000 2.685 2.989 -0.304 0.327
294 O 2 6.000 2.670 2.998 -0.327 0.332
295 O 2 6.000 2.671 3.000 -0.330 0.329
296 O 2 6.000 2.640 3.017 -0.377 0.342
297 Ce 1 12.000 6.666 6.000 0.667 -0.666
298 Ce 1 12.000 6.654 6.015 0.638 -0.669
299 Ce 1 12.000 6.657 6.010 0.646 -0.667
300 Ce 1 12.000 6.729 5.933 0.796 -0.661
301 O 2 6.000 2.647 3.018 -0.372 0.335
302 O 2 6.000 2.659 3.006 -0.347 0.335
303 O 2 6.000 2.644 3.016 -0.372 0.340
304 O 2 6.000 2.666 3.002 -0.336 0.332
305 O 2 6.000 2.650 3.013 -0.364 0.337
306 O 2 6.000 2.702 2.963 -0.261 0.335
307 O 2 6.000 2.664 3.003 -0.339 0.334
308 O 2 6.000 2.667 3.004 -0.337 0.329
309 Ce 1 12.000 6.732 5.955 0.777 -0.687
310 Ce 1 12.000 6.733 5.962 0.771 -0.695
311 Ce 1 12.000 6.650 6.015 0.635 -0.665
312 Ce 1 12.000 6.729 5.933 0.796 -0.661
313 O 2 6.000 2.706 2.957 -0.251 0.337
314 O 2 6.000 2.753 2.921 -0.169 0.326
315 O 2 6.000 2.674 2.996 -0.322 0.331
316 O 2 6.000 2.670 2.997 -0.327 0.333
317 O 2 6.000 2.651 3.011 -0.360 0.338
318 O 2 6.000 2.675 2.995 -0.320 0.331
319 O 2 6.000 2.744 2.926 -0.182 0.329
320 O 2 6.000 2.744 2.928 -0.184 0.328
321 Ce 1 12.000 6.734 5.949 0.785 -0.684
322 Ce 1 12.000 6.644 6.017 0.627 -0.660
323 Ce 1 12.000 6.644 6.023 0.620 -0.667
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7650.132129994066418
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -7650.1321299941
Internal Pressure [bar] = 3257.6011135677
Real energy change = -0.0332419311
Predicted change in energy = -0.0084154536
Scaling factor = 0.0000000000
Step size = 0.0989181325
Trust radius = 1.8897261329
Decrease in energy = YES
Used time = 530.107
Convergence check :
Max. step size = 0.0989181325
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0066360673
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0151612132
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0025255234
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 3256.5878635677
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
CELL| Volume [angstrom^3]: 4832.390820
CELL| Vector a [angstrom]: 16.912 0.000 0.000 |a| = 16.911584
CELL| Vector b [angstrom]: -0.008 16.900 0.000 |b| = 16.899693
CELL| Vector c [angstrom]: 0.018 0.017 16.908 |c| = 16.908283
CELL| Angle (b,c), alpha [degree]: 89.941631
CELL| Angle (a,c), beta [degree]: 89.937453
CELL| Angle (a,b), gamma [degree]: 90.026170
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1951572 cutoff [a.u.] 250.00
count for grid 2: 1174118 cutoff [a.u.] 83.33
count for grid 3: 899407 cutoff [a.u.] 27.78
count for grid 4: 574931 cutoff [a.u.] 9.26
total gridlevel count : 4600028
PW_GRID| Information for grid number 17
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.2359E-02 Volume (a.u.^3) 32610.5901
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 600.0 600 600
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 18
PW_GRID| Number of the reference grid 17
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1325E-01 Volume (a.u.^3) 32610.5901
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 19
PW_GRID| Number of the reference grid 17
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7730E-01 Volume (a.u.^3) 32610.5901
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 20
PW_GRID| Number of the reference grid 17
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3579 Volume (a.u.^3) 32610.5901
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 17
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 18
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 19
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 20
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 14.8 0.00016460 -7649.9318420839 -7.65E+03
2 OT DIIS 0.80E-01 25.4 0.00012350 -7649.9670138196 -3.52E-02
3 OT DIIS 0.80E-01 25.4 0.00008897 -7650.0066399823 -3.96E-02
4 OT DIIS 0.80E-01 25.5 0.00006644 -7650.0409403056 -3.43E-02
5 OT DIIS 0.80E-01 25.7 0.00005220 -7650.0677355142 -2.68E-02
6 OT DIIS 0.80E-01 25.7 0.00004196 -7650.0889796480 -2.12E-02
7 OT DIIS 0.80E-01 25.7 0.00003300 -7650.1077860414 -1.88E-02
8 OT DIIS 0.80E-01 25.7 0.00002626 -7650.1196633872 -1.19E-02
9 OT DIIS 0.80E-01 25.9 0.00002256 -7650.1258450347 -6.18E-03
10 OT DIIS 0.80E-01 25.6 0.00001857 -7650.1318469554 -6.00E-03
11 OT DIIS 0.80E-01 25.6 0.00001587 -7650.1357491769 -3.90E-03
12 OT DIIS 0.80E-01 25.6 0.00001357 -7650.1388498578 -3.10E-03
13 OT DIIS 0.80E-01 25.7 0.00001199 -7650.1411347101 -2.28E-03
14 OT DIIS 0.80E-01 25.6 0.00001054 -7650.1430054679 -1.87E-03
15 OT DIIS 0.80E-01 25.7 0.00000966 -7650.1442525669 -1.25E-03
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -2585.9999999995 0.0000000005
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000005
Total charge density g-space grids: 0.0000000005
Overlap energy of the core charge distribution: 0.00000000002641
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4493.94474370868647
Hartree energy: 6463.44234141525158
Exchange-correlation energy: -1319.76404932673518
Total energy: -7650.14425256688082
outer SCF iter = 1 RMS gradient = 0.97E-05 energy = -7650.1442525669
outer SCF loop converged in 1 iterations or 15 steps
Integrated absolute spin density : 165.2809786934
Ideal and single determinant S**2 : 2.000000 70.419504
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_4.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_4.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.934582 5.027261 1.038157 0.907321
2 O 2 3.108458 3.409825 -0.518283 -0.301367
3 O 2 3.025186 3.487452 -0.512639 -0.462266
4 O 2 3.124586 3.395842 -0.520429 -0.271256
5 O 2 3.080239 3.449923 -0.530161 -0.369684
6 O 2 3.017357 3.490682 -0.508040 -0.473325
7 O 2 3.172550 3.362700 -0.535250 -0.190151
8 O 2 3.070545 3.455251 -0.525796 -0.384706
9 O 2 3.201935 3.334644 -0.536580 -0.132709
10 Ce 1 5.848755 5.093846 1.057399 0.754909
11 Ce 1 5.937127 5.028951 1.033923 0.908176
12 Ce 1 5.843362 5.097294 1.059343 0.746068
13 Ce 1 5.933759 5.024937 1.041304 0.908822
14 O 2 3.069822 3.454314 -0.524136 -0.384492
15 O 2 3.062987 3.460868 -0.523855 -0.397881
16 O 2 3.072097 3.455805 -0.527902 -0.383708
17 O 2 3.073028 3.454864 -0.527892 -0.381836
18 O 2 2.991853 3.507941 -0.499795 -0.516088
19 O 2 3.086714 3.441488 -0.528201 -0.354774
20 O 2 3.036732 3.476650 -0.513382 -0.439917
21 O 2 3.069804 3.456115 -0.525920 -0.386311
22 Ce 1 5.941162 5.030154 1.028684 0.911007
23 Ce 1 5.940990 5.030747 1.028263 0.910243
24 Ce 1 5.929838 5.043307 1.026856 0.886531
25 Ce 1 5.937545 5.024989 1.037466 0.912556
26 O 2 3.172351 3.364585 -0.536936 -0.192235
27 O 2 3.273402 3.260404 -0.533807 0.012998
28 O 2 3.062820 3.462366 -0.525186 -0.399546
29 O 2 3.095610 3.423673 -0.519283 -0.328062
30 O 2 3.157410 3.379299 -0.536709 -0.221888
31 O 2 3.068963 3.457461 -0.526423 -0.388498
32 O 2 3.236147 3.290968 -0.527115 -0.054821
33 O 2 3.124074 3.399189 -0.523263 -0.275115
34 Ce 1 5.856385 5.090432 1.053183 0.765953
35 Ce 1 5.134232 5.790242 1.075526 -0.656010
36 Ce 1 5.845944 5.098071 1.055985 0.747872
37 Ce 1 5.848940 5.086445 1.064615 0.762495
38 O 2 3.119284 3.410470 -0.529754 -0.291186
39 O 2 3.149387 3.384008 -0.533395 -0.234620
40 O 2 3.169750 3.363680 -0.533430 -0.193930
41 O 2 3.167866 3.394561 -0.562428 -0.226695
42 O 2 3.134092 3.393712 -0.527803 -0.259620
43 O 2 3.115065 3.399477 -0.514542 -0.284412
44 O 2 3.074668 3.451537 -0.526205 -0.376869
45 O 2 3.064723 3.461526 -0.526249 -0.396803
46 Ce 1 5.147106 5.775318 1.077577 -0.628212
47 Ce 1 5.848823 5.087432 1.063745 0.761391
48 Ce 1 6.007555 5.041683 0.950762 0.965872
49 Ce 1 5.948449 5.023281 1.028270 0.925169
50 O 2 3.013325 3.491971 -0.505296 -0.478646
51 O 2 3.062463 3.460584 -0.523048 -0.398121
52 O 2 3.070009 3.455489 -0.525498 -0.385480
53 O 2 3.065042 3.460284 -0.525326 -0.395242
54 O 2 3.049195 3.472551 -0.521745 -0.423356
55 O 2 3.067912 3.456864 -0.524775 -0.388952
56 O 2 3.160302 3.372376 -0.532677 -0.212074
57 O 2 3.058883 3.465745 -0.524628 -0.406862
58 Ce 1 5.857305 5.088825 1.053870 0.768481
59 Ce 1 5.844644 5.095630 1.059726 0.749014
60 Ce 1 5.850356 5.094486 1.055158 0.755870
61 Ce 1 5.932546 5.034998 1.032456 0.897547
62 O 2 3.117575 3.403826 -0.521401 -0.286251
63 O 2 3.115678 3.451213 -0.566891 -0.335535
64 O 2 3.214907 3.359425 -0.574333 -0.144518
65 O 2 3.086392 3.470348 -0.556740 -0.383956
66 O 2 3.207687 3.325614 -0.533300 -0.117927
67 O 2 3.032384 3.478124 -0.510508 -0.445741
68 O 2 3.159297 3.371728 -0.531025 -0.212431
69 Ce 1 6.000419 5.047673 0.951908 0.952746
70 Ce 1 5.998461 5.053494 0.948045 0.944967
71 Ce 1 5.931433 5.029036 1.039531 0.902396
72 Ce 1 5.875187 5.057268 1.067545 0.817919
73 O 2 3.040386 3.475522 -0.515908 -0.435136
74 O 2 3.113252 3.405158 -0.518410 -0.291907
75 O 2 3.073033 3.452733 -0.525767 -0.379700
76 O 2 3.143275 3.377193 -0.520468 -0.233918
77 O 2 3.106027 3.417308 -0.523336 -0.311281
78 O 2 3.072244 3.450193 -0.522437 -0.377950
79 O 2 3.171993 3.363923 -0.535916 -0.191931
80 O 2 3.170423 3.364911 -0.535334 -0.194487
81 Ce 1 5.927720 5.041614 1.030666 0.886105
82 Ce 1 5.155624 5.775087 1.069288 -0.619463
83 Ce 1 5.932137 5.030983 1.036880 0.901154
84 Ce 1 5.129616 5.791758 1.078625 -0.662142
85 O 2 3.203843 3.331927 -0.535771 -0.128084
86 O 2 2.997744 3.504602 -0.502345 -0.506858
87 O 2 3.152169 3.378228 -0.530396 -0.226059
88 O 2 3.154179 3.377275 -0.531454 -0.223096
89 O 2 3.148249 3.386053 -0.534303 -0.237804
90 O 2 3.181848 3.350499 -0.532347 -0.168652
91 O 2 3.062827 3.462026 -0.524853 -0.399199
92 O 2 3.086824 3.446858 -0.533682 -0.360034
93 Ce 1 5.140946 5.786305 1.072749 -0.645359
94 Ce 1 5.848926 5.094431 1.056643 0.754495
95 Ce 1 5.834845 5.105025 1.060130 0.729820
96 Ce 1 5.937009 5.022972 1.040019 0.914036
97 O 2 3.092295 3.425428 -0.517723 -0.333132
98 O 2 3.064801 3.459355 -0.524156 -0.394554
99 O 2 3.119884 3.446190 -0.566074 -0.326306
100 O 2 3.044637 3.473182 -0.517818 -0.428545
101 O 2 3.046618 3.474081 -0.520698 -0.427463
102 O 2 3.091658 3.438587 -0.530245 -0.346929
103 O 2 3.072727 3.456815 -0.529542 -0.384088
104 O 2 3.049734 3.464442 -0.514177 -0.414708
105 Ce 1 5.864430 5.073832 1.061738 0.790599
106 Ce 1 5.850810 5.093346 1.055844 0.757464
107 Ce 1 5.850179 5.094475 1.055347 0.755704
108 Ce 1 5.933117 5.026990 1.039893 0.906127
109 O 2 3.166053 3.364658 -0.530711 -0.198606
110 O 2 3.028622 3.483047 -0.511669 -0.454424
111 O 2 3.115947 3.404451 -0.520398 -0.288504
112 O 2 3.044052 3.471586 -0.515638 -0.427535
113 O 2 3.069639 3.459682 -0.529321 -0.390042
114 O 2 3.184932 3.350808 -0.535740 -0.165876
115 O 2 3.077200 3.450528 -0.527728 -0.373329
116 O 2 3.145611 3.389427 -0.535038 -0.243815
117 Ce 1 5.932311 5.036194 1.031495 0.896117
118 Ce 1 5.939813 5.032490 1.027697 0.907323
119 Ce 1 5.851164 5.092288 1.056548 0.758876
120 Ce 1 5.854056 5.082916 1.063028 0.771140
121 O 2 3.025810 3.486631 -0.512442 -0.460821
122 O 2 3.025036 3.488115 -0.513151 -0.463078
123 O 2 3.078047 3.452033 -0.530081 -0.373986
124 O 2 3.067092 3.458455 -0.525548 -0.391363
125 O 2 3.063740 3.460095 -0.523834 -0.396355
126 O 2 3.061024 3.465153 -0.526177 -0.404129
127 O 2 3.064308 3.461831 -0.526139 -0.397524
128 O 2 3.033110 3.482186 -0.515296 -0.449077
129 Ce 1 5.865157 5.083755 1.051087 0.781402
130 Ce 1 5.861534 5.084956 1.053510 0.776578
131 Ce 1 5.861042 5.087803 1.051155 0.773239
132 Ce 1 5.932607 5.025406 1.041988 0.907201
133 O 2 3.066560 3.460385 -0.526945 -0.393825
134 O 2 3.078393 3.452612 -0.531004 -0.374219
135 O 2 3.051868 3.472056 -0.523924 -0.420188
136 O 2 3.030097 3.483384 -0.513481 -0.453287
137 O 2 3.042711 3.474258 -0.516969 -0.431547
138 O 2 3.020918 3.490269 -0.511187 -0.469352
139 O 2 3.056128 3.466300 -0.522428 -0.410172
140 O 2 3.040262 3.475884 -0.516146 -0.435622
141 Ce 1 5.860762 5.089728 1.049510 0.771035
142 Ce 1 5.943734 5.024788 1.031478 0.918946
143 Ce 1 5.939478 5.031384 1.029137 0.908094
144 Ce 1 5.850693 5.077266 1.072041 0.773427
145 O 2 3.161916 3.371396 -0.533311 -0.209480
146 O 2 3.181532 3.352069 -0.533601 -0.170537
147 O 2 2.997741 3.503975 -0.501716 -0.506234
148 O 2 3.026741 3.484285 -0.511025 -0.457544
149 O 2 3.029574 3.483329 -0.512904 -0.453755
150 O 2 3.044237 3.475065 -0.519302 -0.430828
151 O 2 3.171586 3.355379 -0.526965 -0.183793
152 O 2 3.150278 3.380143 -0.530421 -0.229864
153 Ce 1 5.944337 5.029837 1.025826 0.914499
154 Ce 1 5.933008 5.034787 1.032205 0.898221
155 Ce 1 5.849238 5.088875 1.061887 0.760364
156 Ce 1 5.937234 5.028372 1.034394 0.908862
157 O 2 3.046043 3.471199 -0.517242 -0.425155
158 O 2 3.156437 3.376102 -0.532540 -0.219665
159 O 2 3.075389 3.453427 -0.528816 -0.378038
160 O 2 3.150494 3.378622 -0.529116 -0.228128
161 O 2 3.094953 3.425146 -0.520098 -0.330193
162 O 2 3.074884 3.453776 -0.528661 -0.378892
163 O 2 3.177576 3.354083 -0.531659 -0.176507
164 O 2 3.039776 3.477304 -0.517079 -0.437528
165 Ce 1 5.853873 5.090929 1.055199 0.762944
166 Ce 1 5.146546 5.781177 1.072277 -0.634631
167 Ce 1 5.842206 5.102936 1.054858 0.739269
168 Ce 1 5.938066 5.029824 1.032110 0.908242
169 O 2 3.115023 3.411370 -0.526392 -0.296347
170 O 2 3.119835 3.447140 -0.566974 -0.327305
171 O 2 3.062435 3.462700 -0.525136 -0.400265
172 O 2 3.083591 3.447570 -0.531162 -0.363979
173 O 2 3.043429 3.477231 -0.520660 -0.433802
174 O 2 3.056055 3.464456 -0.520511 -0.408401
175 O 2 3.080521 3.444920 -0.525441 -0.364399
176 O 2 3.039520 3.470981 -0.510502 -0.431461
177 Ce 1 5.861682 5.087772 1.050546 0.773910
178 Ce 1 5.861649 5.075466 1.062885 0.786183
179 Ce 1 5.853308 5.089155 1.057537 0.764153
180 Ce 1 5.986189 5.064658 0.949153 0.921532
181 O 2 3.091493 3.424116 -0.515609 -0.332623
182 O 2 3.159009 3.369013 -0.528021 -0.210004
183 O 2 3.064531 3.459444 -0.523975 -0.394913
184 O 2 3.091671 3.421793 -0.513464 -0.330122
185 O 2 3.178242 3.356355 -0.534597 -0.178112
186 O 2 3.075219 3.453622 -0.528841 -0.378402
187 O 2 3.148101 3.383022 -0.531124 -0.234921
188 O 2 3.032775 3.479819 -0.512594 -0.447044
189 Ce 1 5.935823 5.033979 1.030198 0.901844
190 Ce 1 5.155315 5.773113 1.071572 -0.617798
191 Ce 1 5.847305 5.096173 1.056522 0.751131
192 Ce 1 5.924017 5.035658 1.040325 0.888359
193 O 2 3.195515 3.332161 -0.527675 -0.136646
194 O 2 3.175319 3.358915 -0.534235 -0.183596
195 O 2 3.177428 3.356928 -0.534357 -0.179500
196 O 2 3.084085 3.445446 -0.529531 -0.361361
197 O 2 3.064169 3.457081 -0.521251 -0.392912
198 O 2 3.162689 3.368730 -0.531419 -0.206041
199 O 2 3.145548 3.387672 -0.533221 -0.242124
200 O 2 3.266998 3.269678 -0.536676 -0.002680
201 Ce 1 5.859457 5.085116 1.055428 0.774341
202 Ce 1 5.862419 5.082090 1.055491 0.780330
203 Ce 1 5.841096 5.100441 1.058462 0.740655
204 Ce 1 5.863683 5.065948 1.070369 0.797735
205 O 2 3.081053 3.448440 -0.529493 -0.367387
206 O 2 3.067311 3.459131 -0.526442 -0.391820
207 O 2 3.157113 3.373332 -0.530445 -0.216220
208 O 2 3.181006 3.353434 -0.534440 -0.172428
209 O 2 3.137457 3.393608 -0.531065 -0.256150
210 O 2 3.179490 3.356111 -0.535601 -0.176620
211 O 2 3.080144 3.449375 -0.529520 -0.369231
212 O 2 3.045102 3.467222 -0.512324 -0.422120
213 Ce 1 5.147135 5.778972 1.073893 -0.631837
214 Ce 1 5.850496 5.094414 1.055091 0.756082
215 Ce 1 5.839029 5.096409 1.064562 0.742620
216 Ce 1 5.937110 5.026470 1.036420 0.910641
217 O 2 3.051694 3.467039 -0.518733 -0.415344
218 O 2 3.070204 3.456780 -0.526984 -0.386575
219 O 2 3.066044 3.456645 -0.522689 -0.390601
220 O 2 3.069066 3.458173 -0.527239 -0.389107
221 O 2 3.013793 3.491657 -0.505450 -0.477863
222 O 2 3.069987 3.456900 -0.526887 -0.386912
223 O 2 3.043310 3.473000 -0.516310 -0.429690
224 O 2 3.073284 3.454575 -0.527859 -0.381292
225 Ce 1 5.932878 5.039137 1.027985 0.893741
226 Ce 1 5.858869 5.090052 1.051079 0.768817
227 Ce 1 5.851404 5.094941 1.053655 0.756462
228 Ce 1 5.871491 5.067561 1.060947 0.803930
229 O 2 3.027614 3.487973 -0.515588 -0.460359
230 O 2 3.050774 3.469690 -0.520464 -0.418916
231 O 2 3.056643 3.468436 -0.525080 -0.411793
232 O 2 3.059474 3.467551 -0.527026 -0.408077
233 O 2 3.060519 3.461757 -0.522276 -0.401238
234 O 2 3.020640 3.489466 -0.510106 -0.468826
235 O 2 3.004715 3.501399 -0.506113 -0.496684
236 O 2 3.057949 3.465620 -0.523569 -0.407671
237 Ce 1 5.855295 5.089451 1.055254 0.765844
238 Ce 1 5.943162 5.028799 1.028039 0.914364
239 Ce 1 5.859136 5.092859 1.048005 0.766277
240 Ce 1 5.936056 5.028918 1.035026 0.907138
241 O 2 3.038770 3.479660 -0.518431 -0.440890
242 O 2 3.063899 3.461213 -0.525112 -0.397314
243 O 2 3.154476 3.377492 -0.531968 -0.223016
244 O 2 3.165795 3.368243 -0.534037 -0.202448
245 O 2 3.114681 3.405309 -0.519990 -0.290628
246 O 2 3.124245 3.397733 -0.521978 -0.273488
247 O 2 3.072471 3.455185 -0.527656 -0.382715
248 O 2 3.046099 3.471670 -0.517769 -0.425572
249 Ce 1 5.144343 5.785722 1.069936 -0.641379
250 Ce 1 5.934287 5.033211 1.032502 0.901075
251 Ce 1 5.850174 5.092809 1.057017 0.757365
252 Ce 1 5.941975 5.024593 1.033432 0.917382
253 O 2 3.064795 3.460884 -0.525679 -0.396089
254 O 2 3.064381 3.461296 -0.525678 -0.396915
255 O 2 3.039498 3.476347 -0.515844 -0.436849
256 O 2 3.072793 3.455767 -0.528560 -0.382974
257 O 2 3.177729 3.354220 -0.531949 -0.176490
258 O 2 3.042649 3.474344 -0.516993 -0.431695
259 O 2 3.025929 3.485746 -0.511675 -0.459817
260 O 2 3.066138 3.458707 -0.524845 -0.392570
261 Ce 1 5.850374 5.091257 1.058369 0.759118
262 Ce 1 5.857029 5.088500 1.054472 0.768529
263 Ce 1 5.939611 5.031282 1.029107 0.908328
264 Ce 1 5.947984 5.018187 1.033829 0.929797
265 O 2 3.046435 3.472010 -0.518445 -0.425576
266 O 2 3.068044 3.458889 -0.526932 -0.390845
267 O 2 3.027220 3.482638 -0.509858 -0.455418
268 O 2 3.151798 3.378153 -0.529951 -0.226355
269 O 2 3.081578 3.448134 -0.529711 -0.366556
270 O 2 3.062877 3.462504 -0.525381 -0.399627
271 O 2 3.035015 3.479925 -0.514940 -0.444910
272 O 2 3.063194 3.462228 -0.525422 -0.399034
273 Ce 1 5.855506 5.092387 1.052107 0.763119
274 Ce 1 5.858809 5.089942 1.051249 0.768867
275 Ce 1 5.932672 5.033424 1.033904 0.899248
276 Ce 1 5.940856 5.027875 1.031269 0.912980
277 O 2 3.031335 3.482475 -0.513809 -0.451140
278 O 2 3.017395 3.494035 -0.511430 -0.476640
279 O 2 3.073083 3.454610 -0.527693 -0.381526
280 O 2 3.066299 3.457957 -0.524256 -0.391658
281 O 2 3.085092 3.447949 -0.533041 -0.362857
282 O 2 3.056015 3.466028 -0.522044 -0.410013
283 O 2 3.063679 3.464191 -0.527870 -0.400512
284 O 2 3.034141 3.481471 -0.515611 -0.447330
285 Ce 1 5.850389 5.085991 1.063620 0.764398
286 Ce 1 5.854604 5.089528 1.055868 0.765075
287 Ce 1 5.863238 5.084913 1.051850 0.778325
288 Ce 1 5.937642 5.032261 1.030096 0.905381
289 O 2 3.030799 3.481454 -0.512253 -0.450654
290 O 2 3.077956 3.449900 -0.527855 -0.371944
291 O 2 3.158423 3.374202 -0.532625 -0.215778
292 O 2 3.032991 3.480361 -0.513352 -0.447370
293 O 2 3.086170 3.446679 -0.532848 -0.360509
294 O 2 3.063826 3.461726 -0.525552 -0.397900
295 O 2 3.062789 3.463895 -0.526684 -0.401105
296 O 2 3.030417 3.482828 -0.513245 -0.452412
297 Ce 1 5.861931 5.083966 1.054103 0.777965
298 Ce 1 5.857326 5.085129 1.057544 0.772197
299 Ce 1 5.861190 5.086499 1.052312 0.774691
300 Ce 1 5.940448 5.025916 1.033637 0.914532
301 O 2 3.028393 3.488428 -0.516822 -0.460035
302 O 2 3.055260 3.466418 -0.521678 -0.411159
303 O 2 3.028452 3.483332 -0.511784 -0.454881
304 O 2 3.065047 3.459734 -0.524781 -0.394687
305 O 2 3.037417 3.478500 -0.515918 -0.441083
306 O 2 3.101390 3.420019 -0.521409 -0.318629
307 O 2 3.056801 3.466362 -0.523163 -0.409561
308 O 2 3.059445 3.466543 -0.525988 -0.407098
309 Ce 1 5.933716 5.037451 1.028833 0.896265
310 Ce 1 5.940813 5.032756 1.026431 0.908057
311 Ce 1 5.856693 5.091968 1.051338 0.764725
312 Ce 1 5.932450 5.027955 1.039595 0.904495
313 O 2 3.105137 3.415158 -0.520294 -0.310021
314 O 2 3.160901 3.372175 -0.533076 -0.211274
315 O 2 3.070225 3.456102 -0.526327 -0.385877
316 O 2 3.069776 3.455680 -0.525456 -0.385904
317 O 2 3.043478 3.473974 -0.517452 -0.430496
318 O 2 3.073660 3.454916 -0.528576 -0.381255
319 O 2 3.162334 3.369222 -0.531556 -0.206889
320 O 2 3.167043 3.366551 -0.533595 -0.199508
321 Ce 1 5.936408 5.028630 1.034962 0.907778
322 Ce 1 5.848173 5.097619 1.054208 0.750554
323 Ce 1 5.849424 5.096648 1.053928 0.752776
# Total charge and spin 1294.000000 1292.000000 0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.731 5.910 0.822 -0.641
2 O 2 6.000 2.704 2.963 -0.259 0.333
3 O 2 6.000 2.635 3.035 -0.400 0.330
4 O 2 6.000 2.717 2.951 -0.234 0.332
5 O 2 6.000 2.678 2.999 -0.321 0.323
6 O 2 6.000 2.628 3.037 -0.409 0.336
7 O 2 6.000 2.756 2.922 -0.166 0.322
8 O 2 6.000 2.672 3.005 -0.333 0.323
9 O 2 6.000 2.784 2.900 -0.116 0.316
10 Ce 1 12.000 6.656 5.991 0.666 -0.647
11 Ce 1 12.000 6.737 5.921 0.816 -0.658
12 Ce 1 12.000 6.658 5.988 0.671 -0.646
13 Ce 1 12.000 6.730 5.912 0.817 -0.642
14 O 2 6.000 2.670 3.003 -0.333 0.327
15 O 2 6.000 2.664 3.009 -0.345 0.327
16 O 2 6.000 2.672 3.005 -0.333 0.323
17 O 2 6.000 2.675 3.004 -0.329 0.321
18 O 2 6.000 2.608 3.053 -0.445 0.339
19 O 2 6.000 2.683 2.990 -0.306 0.327
20 O 2 6.000 2.643 3.023 -0.380 0.334
21 O 2 6.000 2.669 3.004 -0.335 0.327
22 Ce 1 12.000 6.734 5.935 0.799 -0.669
23 Ce 1 12.000 6.733 5.935 0.798 -0.668
24 Ce 1 12.000 6.732 5.944 0.788 -0.676
25 Ce 1 12.000 6.730 5.911 0.818 -0.641
26 O 2 6.000 2.756 2.923 -0.167 0.322
27 O 2 6.000 2.845 2.835 0.009 0.320
28 O 2 6.000 2.665 3.011 -0.346 0.325
29 O 2 6.000 2.694 2.977 -0.283 0.329
30 O 2 6.000 2.744 2.936 -0.192 0.320
31 O 2 6.000 2.670 3.006 -0.337 0.324
32 O 2 6.000 2.813 2.860 -0.047 0.327
33 O 2 6.000 2.718 2.954 -0.237 0.328
34 Ce 1 12.000 6.658 5.996 0.662 -0.654
35 Ce 1 12.000 5.969 6.669 -0.700 -0.638
36 Ce 1 12.000 6.652 5.996 0.655 -0.648
37 Ce 1 12.000 6.652 5.972 0.680 -0.625
38 O 2 6.000 2.708 2.961 -0.253 0.331
39 O 2 6.000 2.737 2.940 -0.204 0.323
40 O 2 6.000 2.756 2.925 -0.169 0.320
41 O 2 6.000 2.757 2.954 -0.197 0.289
42 O 2 6.000 2.725 2.948 -0.223 0.327
43 O 2 6.000 2.710 2.955 -0.244 0.335
44 O 2 6.000 2.673 3.000 -0.327 0.326
45 O 2 6.000 2.667 3.011 -0.344 0.323
46 Ce 1 12.000 5.977 6.663 -0.685 -0.640
47 Ce 1 12.000 6.658 5.983 0.675 -0.641
48 Ce 1 12.000 6.735 5.828 0.908 -0.563
49 Ce 1 12.000 6.736 5.921 0.814 -0.657
50 O 2 6.000 2.623 3.036 -0.413 0.341
51 O 2 6.000 2.664 3.009 -0.345 0.327
52 O 2 6.000 2.672 3.005 -0.333 0.323
53 O 2 6.000 2.666 3.008 -0.342 0.326
54 O 2 6.000 2.653 3.019 -0.366 0.329
55 O 2 6.000 2.668 3.006 -0.337 0.326
56 O 2 6.000 2.747 2.931 -0.185 0.322
57 O 2 6.000 2.663 3.015 -0.352 0.323
58 Ce 1 12.000 6.663 5.992 0.671 -0.655
59 Ce 1 12.000 6.660 5.991 0.669 -0.650
60 Ce 1 12.000 6.656 5.991 0.665 -0.647
61 Ce 1 12.000 6.735 5.922 0.813 -0.657
62 O 2 6.000 2.714 2.960 -0.247 0.326
63 O 2 6.000 2.709 3.001 -0.292 0.289
64 O 2 6.000 2.794 2.922 -0.127 0.284
65 O 2 6.000 2.684 3.018 -0.334 0.297
66 O 2 6.000 2.788 2.892 -0.104 0.321
67 O 2 6.000 2.640 3.025 -0.385 0.336
68 O 2 6.000 2.745 2.930 -0.185 0.325
69 Ce 1 12.000 6.726 5.841 0.885 -0.567
70 Ce 1 12.000 6.714 5.859 0.855 -0.573
71 Ce 1 12.000 6.736 5.926 0.810 -0.661
72 Ce 1 12.000 6.670 5.952 0.717 -0.622
73 O 2 6.000 2.646 3.022 -0.376 0.332
74 O 2 6.000 2.709 2.961 -0.252 0.330
75 O 2 6.000 2.674 3.003 -0.329 0.323
76 O 2 6.000 2.736 2.937 -0.201 0.326
77 O 2 6.000 2.703 2.971 -0.268 0.326
78 O 2 6.000 2.674 3.000 -0.327 0.326
79 O 2 6.000 2.759 2.926 -0.168 0.315
80 O 2 6.000 2.754 2.924 -0.170 0.321
81 Ce 1 12.000 6.737 5.934 0.804 -0.671
82 Ce 1 12.000 5.983 6.665 -0.682 -0.649
83 Ce 1 12.000 6.738 5.929 0.809 -0.667
84 Ce 1 12.000 5.950 6.667 -0.717 -0.617
85 O 2 6.000 2.783 2.896 -0.112 0.321
86 O 2 6.000 2.612 3.050 -0.438 0.338
87 O 2 6.000 2.741 2.937 -0.196 0.322
88 O 2 6.000 2.741 2.936 -0.195 0.323
89 O 2 6.000 2.738 2.944 -0.206 0.318
90 O 2 6.000 2.766 2.914 -0.147 0.320
91 O 2 6.000 2.665 3.010 -0.345 0.324
92 O 2 6.000 2.685 2.997 -0.311 0.318
93 Ce 1 12.000 5.975 6.666 -0.691 -0.641
94 Ce 1 12.000 6.653 5.999 0.653 -0.652
95 Ce 1 12.000 6.651 5.997 0.654 -0.648
96 Ce 1 12.000 6.725 5.912 0.813 -0.637
97 O 2 6.000 2.688 2.974 -0.287 0.338
98 O 2 6.000 2.668 3.008 -0.341 0.324
99 O 2 6.000 2.714 2.998 -0.284 0.289
100 O 2 6.000 2.649 3.020 -0.371 0.332
101 O 2 6.000 2.651 3.020 -0.369 0.329
102 O 2 6.000 2.687 2.988 -0.301 0.325
103 O 2 6.000 2.673 3.006 -0.333 0.321
104 O 2 6.000 2.654 3.011 -0.358 0.335
105 Ce 1 12.000 6.665 5.977 0.688 -0.642
106 Ce 1 12.000 6.654 5.998 0.656 -0.652
107 Ce 1 12.000 6.654 5.996 0.658 -0.651
108 Ce 1 12.000 6.731 5.906 0.825 -0.637
109 O 2 6.000 2.752 2.924 -0.172 0.324
110 O 2 6.000 2.636 3.029 -0.393 0.334
111 O 2 6.000 2.711 2.959 -0.248 0.329
112 O 2 6.000 2.650 3.018 -0.368 0.333
113 O 2 6.000 2.670 3.009 -0.338 0.321
114 O 2 6.000 2.768 2.914 -0.146 0.318
115 O 2 6.000 2.675 2.999 -0.324 0.326
116 O 2 6.000 2.734 2.946 -0.212 0.319
117 Ce 1 12.000 6.733 5.932 0.801 -0.664
118 Ce 1 12.000 6.739 5.929 0.809 -0.668
119 Ce 1 12.000 6.656 5.996 0.660 -0.652
120 Ce 1 12.000 6.660 5.967 0.694 -0.627
121 O 2 6.000 2.634 3.033 -0.398 0.333
122 O 2 6.000 2.635 3.035 -0.400 0.330
123 O 2 6.000 2.676 3.001 -0.325 0.323
124 O 2 6.000 2.667 3.006 -0.340 0.327
125 O 2 6.000 2.664 3.008 -0.343 0.328
126 O 2 6.000 2.663 3.013 -0.350 0.324
127 O 2 6.000 2.666 3.011 -0.345 0.324
128 O 2 6.000 2.641 3.029 -0.388 0.330
129 Ce 1 12.000 6.660 5.993 0.666 -0.653
130 Ce 1 12.000 6.657 5.993 0.664 -0.651
131 Ce 1 12.000 6.662 5.994 0.668 -0.656
132 Ce 1 12.000 6.726 5.910 0.816 -0.636
133 O 2 6.000 2.668 3.009 -0.342 0.323
134 O 2 6.000 2.678 3.002 -0.324 0.320
135 O 2 6.000 2.656 3.021 -0.365 0.323
136 O 2 6.000 2.638 3.030 -0.391 0.332
137 O 2 6.000 2.647 3.021 -0.374 0.331
138 O 2 6.000 2.631 3.037 -0.405 0.332
139 O 2 6.000 2.660 3.015 -0.354 0.325
140 O 2 6.000 2.646 3.022 -0.376 0.331
141 Ce 1 12.000 6.654 6.003 0.651 -0.657
142 Ce 1 12.000 6.735 5.920 0.815 -0.655
143 Ce 1 12.000 6.733 5.938 0.795 -0.672
144 Ce 1 12.000 6.656 5.965 0.692 -0.621
145 O 2 6.000 2.749 2.931 -0.182 0.320
146 O 2 6.000 2.766 2.914 -0.149 0.320
147 O 2 6.000 2.612 3.049 -0.437 0.338
148 O 2 6.000 2.636 3.031 -0.395 0.333
149 O 2 6.000 2.638 3.030 -0.391 0.332
150 O 2 6.000 2.651 3.022 -0.372 0.327
151 O 2 6.000 2.757 2.917 -0.159 0.326
152 O 2 6.000 2.740 2.939 -0.199 0.322
153 Ce 1 12.000 6.735 5.937 0.798 -0.672
154 Ce 1 12.000 6.736 5.931 0.804 -0.667
155 Ce 1 12.000 6.652 5.993 0.659 -0.644
156 Ce 1 12.000 6.731 5.919 0.812 -0.649
157 O 2 6.000 2.650 3.017 -0.367 0.333
158 O 2 6.000 2.744 2.936 -0.191 0.320
159 O 2 6.000 2.674 3.002 -0.328 0.324
160 O 2 6.000 2.739 2.937 -0.198 0.323
161 O 2 6.000 2.693 2.977 -0.285 0.330
162 O 2 6.000 2.674 3.002 -0.328 0.324
163 O 2 6.000 2.762 2.915 -0.153 0.323
164 O 2 6.000 2.646 3.024 -0.378 0.330
165 Ce 1 12.000 6.656 5.997 0.659 -0.653
166 Ce 1 12.000 5.982 6.663 -0.682 -0.645
167 Ce 1 12.000 6.648 6.002 0.646 -0.650
168 Ce 1 12.000 6.733 5.920 0.813 -0.654
169 O 2 6.000 2.705 2.962 -0.256 0.333
170 O 2 6.000 2.713 2.998 -0.285 0.288
171 O 2 6.000 2.663 3.011 -0.348 0.326
172 O 2 6.000 2.681 2.996 -0.315 0.323
173 O 2 6.000 2.647 3.023 -0.375 0.330
174 O 2 6.000 2.658 3.011 -0.353 0.330
175 O 2 6.000 2.678 2.994 -0.317 0.328
176 O 2 6.000 2.644 3.016 -0.372 0.340
177 Ce 1 12.000 6.656 6.000 0.657 -0.656
178 Ce 1 12.000 6.669 5.972 0.698 -0.641
179 Ce 1 12.000 6.658 5.990 0.668 -0.647
180 Ce 1 12.000 6.708 5.864 0.843 -0.572
181 O 2 6.000 2.687 2.972 -0.285 0.340
182 O 2 6.000 2.747 2.930 -0.182 0.323
183 O 2 6.000 2.667 3.008 -0.342 0.325
184 O 2 6.000 2.691 2.974 -0.283 0.335
185 O 2 6.000 2.763 2.918 -0.155 0.319
186 O 2 6.000 2.676 3.003 -0.328 0.321
187 O 2 6.000 2.738 2.941 -0.203 0.321
188 O 2 6.000 2.642 3.027 -0.384 0.331
189 Ce 1 12.000 6.737 5.931 0.806 -0.668
190 Ce 1 12.000 5.986 6.663 -0.677 -0.648
191 Ce 1 12.000 6.652 5.993 0.660 -0.645
192 Ce 1 12.000 6.733 5.913 0.821 -0.646
193 O 2 6.000 2.779 2.896 -0.117 0.325
194 O 2 6.000 2.760 2.920 -0.160 0.321
195 O 2 6.000 2.762 2.918 -0.156 0.320
196 O 2 6.000 2.680 2.993 -0.313 0.327
197 O 2 6.000 2.664 3.003 -0.339 0.333
198 O 2 6.000 2.749 2.928 -0.179 0.324
199 O 2 6.000 2.734 2.944 -0.210 0.322
200 O 2 6.000 2.838 2.842 -0.004 0.319
201 Ce 1 12.000 6.665 5.986 0.679 -0.651
202 Ce 1 12.000 6.668 5.983 0.686 -0.651
203 Ce 1 12.000 6.655 5.992 0.662 -0.647
204 Ce 1 12.000 6.671 5.947 0.724 -0.619
205 O 2 6.000 2.679 2.996 -0.317 0.325
206 O 2 6.000 2.668 3.008 -0.340 0.325
207 O 2 6.000 2.745 2.933 -0.188 0.321
208 O 2 6.000 2.765 2.915 -0.151 0.320
209 O 2 6.000 2.728 2.950 -0.222 0.322
210 O 2 6.000 2.764 2.918 -0.154 0.319
211 O 2 6.000 2.678 2.998 -0.320 0.324
212 O 2 6.000 2.649 3.014 -0.364 0.337
213 Ce 1 12.000 5.976 6.665 -0.689 -0.642
214 Ce 1 12.000 6.655 6.001 0.655 -0.656
215 Ce 1 12.000 6.662 5.983 0.679 -0.644
216 Ce 1 12.000 6.735 5.907 0.828 -0.642
217 O 2 6.000 2.655 3.015 -0.360 0.331
218 O 2 6.000 2.670 3.006 -0.336 0.324
219 O 2 6.000 2.667 3.004 -0.338 0.329
220 O 2 6.000 2.669 3.007 -0.338 0.323
221 O 2 6.000 2.623 3.035 -0.413 0.342
222 O 2 6.000 2.670 3.005 -0.335 0.325
223 O 2 6.000 2.649 3.020 -0.371 0.332
224 O 2 6.000 2.672 3.003 -0.330 0.325
225 Ce 1 12.000 6.737 5.938 0.799 -0.674
226 Ce 1 12.000 6.653 6.001 0.652 -0.653
227 Ce 1 12.000 6.653 6.001 0.652 -0.655
228 Ce 1 12.000 6.667 5.957 0.710 -0.624
229 O 2 6.000 2.635 3.034 -0.399 0.332
230 O 2 6.000 2.654 3.016 -0.362 0.329
231 O 2 6.000 2.660 3.017 -0.357 0.323
232 O 2 6.000 2.662 3.017 -0.354 0.321
233 O 2 6.000 2.662 3.010 -0.348 0.329
234 O 2 6.000 2.631 3.036 -0.405 0.332
235 O 2 6.000 2.617 3.047 -0.429 0.336
236 O 2 6.000 2.660 3.014 -0.354 0.326
237 Ce 1 12.000 6.650 6.002 0.648 -0.652
238 Ce 1 12.000 6.736 5.931 0.805 -0.667
239 Ce 1 12.000 6.651 6.007 0.644 -0.658
240 Ce 1 12.000 6.732 5.916 0.816 -0.647
241 O 2 6.000 2.645 3.026 -0.381 0.329
242 O 2 6.000 2.665 3.009 -0.344 0.326
243 O 2 6.000 2.743 2.938 -0.194 0.319
244 O 2 6.000 2.753 2.928 -0.176 0.319
245 O 2 6.000 2.710 2.960 -0.250 0.330
246 O 2 6.000 2.718 2.954 -0.236 0.328
247 O 2 6.000 2.673 3.004 -0.331 0.323
248 O 2 6.000 2.651 3.018 -0.367 0.331
249 Ce 1 12.000 5.978 6.667 -0.689 -0.645
250 Ce 1 12.000 6.734 5.930 0.804 -0.665
251 Ce 1 12.000 6.654 6.000 0.654 -0.655
252 Ce 1 12.000 6.730 5.922 0.808 -0.652
253 O 2 6.000 2.666 3.009 -0.343 0.325
254 O 2 6.000 2.666 3.010 -0.344 0.324
255 O 2 6.000 2.646 3.023 -0.377 0.331
256 O 2 6.000 2.672 3.004 -0.332 0.324
257 O 2 6.000 2.762 2.916 -0.154 0.323
258 O 2 6.000 2.648 3.021 -0.373 0.331
259 O 2 6.000 2.634 3.032 -0.398 0.333
260 O 2 6.000 2.667 3.007 -0.340 0.326
261 Ce 1 12.000 6.656 5.991 0.665 -0.647
262 Ce 1 12.000 6.662 5.994 0.668 -0.656
263 Ce 1 12.000 6.732 5.933 0.799 -0.665
264 Ce 1 12.000 6.735 5.913 0.823 -0.648
265 O 2 6.000 2.651 3.019 -0.369 0.330
266 O 2 6.000 2.668 3.007 -0.339 0.324
267 O 2 6.000 2.635 3.028 -0.393 0.337
268 O 2 6.000 2.740 2.937 -0.196 0.323
269 O 2 6.000 2.678 2.996 -0.318 0.326
270 O 2 6.000 2.665 3.011 -0.346 0.325
271 O 2 6.000 2.642 3.026 -0.384 0.331
272 O 2 6.000 2.664 3.010 -0.346 0.325
273 Ce 1 12.000 6.655 5.996 0.659 -0.651
274 Ce 1 12.000 6.661 5.996 0.665 -0.657
275 Ce 1 12.000 6.734 5.930 0.803 -0.664
276 Ce 1 12.000 6.731 5.925 0.806 -0.655
277 O 2 6.000 2.639 3.029 -0.390 0.332
278 O 2 6.000 2.629 3.041 -0.412 0.330
279 O 2 6.000 2.673 3.003 -0.330 0.324
280 O 2 6.000 2.667 3.006 -0.340 0.327
281 O 2 6.000 2.682 2.996 -0.314 0.322
282 O 2 6.000 2.659 3.014 -0.355 0.327
283 O 2 6.000 2.665 3.013 -0.348 0.322
284 O 2 6.000 2.642 3.029 -0.386 0.329
285 Ce 1 12.000 6.657 5.991 0.665 -0.648
286 Ce 1 12.000 6.659 5.994 0.664 -0.653
287 Ce 1 12.000 6.659 5.993 0.665 -0.652
288 Ce 1 12.000 6.732 5.926 0.806 -0.658
289 O 2 6.000 2.638 3.028 -0.390 0.335
290 O 2 6.000 2.677 2.999 -0.322 0.325
291 O 2 6.000 2.746 2.933 -0.188 0.321
292 O 2 6.000 2.640 3.027 -0.387 0.333
293 O 2 6.000 2.684 2.996 -0.312 0.321
294 O 2 6.000 2.665 3.009 -0.345 0.326
295 O 2 6.000 2.665 3.012 -0.347 0.323
296 O 2 6.000 2.638 3.029 -0.391 0.333
297 Ce 1 12.000 6.672 5.978 0.694 -0.650
298 Ce 1 12.000 6.659 5.996 0.663 -0.655
299 Ce 1 12.000 6.664 5.990 0.674 -0.654
300 Ce 1 12.000 6.731 5.916 0.816 -0.647
301 O 2 6.000 2.637 3.035 -0.398 0.328
302 O 2 6.000 2.658 3.014 -0.356 0.327
303 O 2 6.000 2.637 3.029 -0.393 0.334
304 O 2 6.000 2.667 3.008 -0.341 0.324
305 O 2 6.000 2.645 3.026 -0.381 0.329
306 O 2 6.000 2.699 2.974 -0.274 0.327
307 O 2 6.000 2.658 3.014 -0.356 0.328
308 O 2 6.000 2.662 3.015 -0.353 0.322
309 Ce 1 12.000 6.734 5.936 0.799 -0.670
310 Ce 1 12.000 6.736 5.939 0.797 -0.676
311 Ce 1 12.000 6.658 5.998 0.660 -0.656
312 Ce 1 12.000 6.732 5.908 0.824 -0.641
313 O 2 6.000 2.701 2.968 -0.267 0.331
314 O 2 6.000 2.748 2.932 -0.184 0.321
315 O 2 6.000 2.670 3.004 -0.334 0.325
316 O 2 6.000 2.670 3.004 -0.334 0.326
317 O 2 6.000 2.648 3.020 -0.372 0.331
318 O 2 6.000 2.673 3.003 -0.330 0.324
319 O 2 6.000 2.749 2.929 -0.180 0.322
320 O 2 6.000 2.753 2.927 -0.174 0.319
321 Ce 1 12.000 6.735 5.927 0.808 -0.663
322 Ce 1 12.000 6.654 5.995 0.659 -0.649
323 Ce 1 12.000 6.651 6.006 0.646 -0.657
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7650.145900802388496
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -7650.1459008024
Internal Pressure [bar] = -11462.7988545606
Real energy change = -0.0137708083
Predicted change in energy = -0.0106860926
Scaling factor = 0.0000000000
Step size = 0.1734533213
Trust radius = 1.8897261329
Decrease in energy = YES
Used time = 468.656
Convergence check :
Max. step size = 0.1734533213
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0120689797
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0425431207
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0028246736
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -11463.8121045606
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
CELL| Volume [angstrom^3]: 4797.194871
CELL| Vector a [angstrom]: 16.870 0.000 0.000 |a| = 16.870429
CELL| Vector b [angstrom]: -0.007 16.858 0.000 |b| = 16.858325
CELL| Vector c [angstrom]: 0.017 0.016 16.867 |c| = 16.867366
CELL| Angle (b,c), alpha [degree]: 89.944112
CELL| Angle (a,c), beta [degree]: 89.940575
CELL| Angle (a,b), gamma [degree]: 90.025339
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1947406 cutoff [a.u.] 250.00
count for grid 2: 1171478 cutoff [a.u.] 83.33
count for grid 3: 894309 cutoff [a.u.] 27.78
count for grid 4: 573542 cutoff [a.u.] 9.26
total gridlevel count : 4586735
PW_GRID| Information for grid number 21
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.2342E-02 Volume (a.u.^3) 32373.0760
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 600.0 600 600
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 22
PW_GRID| Number of the reference grid 21
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1316E-01 Volume (a.u.^3) 32373.0760
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 23
PW_GRID| Number of the reference grid 21
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7674E-01 Volume (a.u.^3) 32373.0760
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 24
PW_GRID| Number of the reference grid 21
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3553 Volume (a.u.^3) 32373.0760
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 21
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 22
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 23
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 24
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 14.9 0.00015234 -7649.9735948067 -7.65E+03
2 OT DIIS 0.80E-01 25.6 0.00011962 -7650.0044858435 -3.09E-02
3 OT DIIS 0.80E-01 25.6 0.00008442 -7650.0457101238 -4.12E-02
4 OT DIIS 0.80E-01 25.6 0.00005822 -7650.0804503603 -3.47E-02
5 OT DIIS 0.80E-01 25.9 0.00004544 -7650.0991762227 -1.87E-02
6 OT DIIS 0.80E-01 25.8 0.00003552 -7650.1143301582 -1.52E-02
7 OT DIIS 0.80E-01 25.8 0.00002802 -7650.1260159965 -1.17E-02
8 OT DIIS 0.80E-01 25.9 0.00002150 -7650.1347675874 -8.75E-03
9 OT DIIS 0.80E-01 26.0 0.00001806 -7650.1388569454 -4.09E-03
10 OT DIIS 0.80E-01 25.8 0.00001509 -7650.1422958698 -3.44E-03
11 OT DIIS 0.80E-01 26.0 0.00001319 -7650.1445260343 -2.23E-03
12 OT DIIS 0.80E-01 25.8 0.00001190 -7650.1463506509 -1.82E-03
13 OT DIIS 0.80E-01 25.8 0.00001089 -7650.1479597957 -1.61E-03
14 OT DIIS 0.80E-01 25.9 0.00001018 -7650.1492682865 -1.31E-03
15 OT DIIS 0.80E-01 25.8 0.00000953 -7650.1505340061 -1.27E-03
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -2585.9999999995 0.0000000005
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000005
Total charge density g-space grids: 0.0000000005
Overlap energy of the core charge distribution: 0.00000000003021
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4494.71812041589874
Hartree energy: 6463.13180376702621
Exchange-correlation energy: -1320.23316982490132
Total energy: -7650.15053400605575
outer SCF iter = 1 RMS gradient = 0.95E-05 energy = -7650.1505340061
outer SCF loop converged in 1 iterations or 15 steps
Integrated absolute spin density : 163.9367160062
Ideal and single determinant S**2 : 2.000000 69.686327
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_5.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_5.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.932270 5.035437 1.032294 0.896833
2 O 2 3.113293 3.402717 -0.516010 -0.289423
3 O 2 3.021435 3.486435 -0.507871 -0.465000
4 O 2 3.122046 3.395219 -0.517265 -0.273173
5 O 2 3.079062 3.448040 -0.527102 -0.368978
6 O 2 3.020100 3.486237 -0.506336 -0.466137
7 O 2 3.174101 3.358768 -0.532869 -0.184668
8 O 2 3.075386 3.449159 -0.524545 -0.373773
9 O 2 3.197328 3.336447 -0.533775 -0.139120
10 Ce 1 5.850620 5.097899 1.051482 0.752721
11 Ce 1 5.934470 5.036257 1.029274 0.898213
12 Ce 1 5.846817 5.100566 1.052617 0.746251
13 Ce 1 5.930669 5.033653 1.035677 0.897016
14 O 2 3.069310 3.451855 -0.521165 -0.382545
15 O 2 3.062491 3.458702 -0.521193 -0.396212
16 O 2 3.073290 3.452674 -0.525963 -0.379384
17 O 2 3.068102 3.454779 -0.522881 -0.386677
18 O 2 2.992790 3.504535 -0.497325 -0.511745
19 O 2 3.088999 3.437350 -0.526349 -0.348351
20 O 2 3.037729 3.473473 -0.511202 -0.435744
21 O 2 3.065469 3.456128 -0.521597 -0.390659
22 Ce 1 5.940047 5.036722 1.023231 0.903326
23 Ce 1 5.938815 5.038280 1.022905 0.900535
24 Ce 1 5.929632 5.049532 1.020835 0.880100
25 Ce 1 5.934497 5.033225 1.032278 0.901272
26 O 2 3.168148 3.366351 -0.534499 -0.198203
27 O 2 3.276890 3.254361 -0.531251 0.022529
28 O 2 3.061327 3.460710 -0.522037 -0.399383
29 O 2 3.099496 3.418124 -0.517620 -0.318629
30 O 2 3.153589 3.379040 -0.532629 -0.225451
31 O 2 3.067570 3.455451 -0.523021 -0.387881
32 O 2 3.219908 3.303056 -0.522964 -0.083148
33 O 2 3.120448 3.398709 -0.519157 -0.278261
34 Ce 1 5.861225 5.092677 1.046097 0.768548
35 Ce 1 5.142570 5.785885 1.071545 -0.643315
36 Ce 1 5.847937 5.102264 1.049799 0.745673
37 Ce 1 5.847923 5.092704 1.059373 0.755219
38 O 2 3.119998 3.407292 -0.527290 -0.287294
39 O 2 3.151643 3.379857 -0.531499 -0.228214
40 O 2 3.176258 3.355097 -0.531355 -0.178840
41 O 2 3.161729 3.396756 -0.558485 -0.235027
42 O 2 3.133971 3.391082 -0.525052 -0.257111
43 O 2 3.114158 3.398009 -0.512167 -0.283850
44 O 2 3.075161 3.448769 -0.523931 -0.373608
45 O 2 3.068734 3.456182 -0.524916 -0.387448
46 Ce 1 5.153021 5.774226 1.072753 -0.621205
47 Ce 1 5.846774 5.093584 1.059642 0.753191
48 Ce 1 6.006641 5.048216 0.945143 0.958425
49 Ce 1 5.946998 5.029883 1.023118 0.917115
50 O 2 3.013385 3.489009 -0.502394 -0.475624
51 O 2 3.068389 3.454255 -0.522644 -0.385866
52 O 2 3.070247 3.452553 -0.522799 -0.382306
53 O 2 3.065873 3.456940 -0.522813 -0.391067
54 O 2 3.047696 3.470923 -0.518619 -0.423228
55 O 2 3.071274 3.452130 -0.523404 -0.380855
56 O 2 3.162334 3.367133 -0.529467 -0.204799
57 O 2 3.059986 3.461806 -0.521792 -0.401821
58 Ce 1 5.856833 5.094489 1.048678 0.762345
59 Ce 1 5.846009 5.098815 1.055176 0.747193
60 Ce 1 5.851737 5.098342 1.049920 0.753395
61 Ce 1 5.937076 5.038828 1.024095 0.898248
62 O 2 3.117597 3.399777 -0.517375 -0.282180
63 O 2 3.115845 3.447798 -0.563642 -0.331953
64 O 2 3.212806 3.359162 -0.571968 -0.146356
65 O 2 3.082149 3.469598 -0.551747 -0.387449
66 O 2 3.212617 3.320122 -0.532739 -0.107506
67 O 2 3.033118 3.475071 -0.508190 -0.441953
68 O 2 3.160723 3.367268 -0.527990 -0.206545
69 Ce 1 5.993753 5.057902 0.948345 0.935851
70 Ce 1 5.993449 5.062260 0.944291 0.931189
71 Ce 1 5.929791 5.036043 1.034166 0.893748
72 Ce 1 5.870738 5.066587 1.062675 0.804151
73 O 2 3.040587 3.472955 -0.513542 -0.432367
74 O 2 3.109692 3.405592 -0.515285 -0.295900
75 O 2 3.073589 3.449395 -0.522984 -0.375806
76 O 2 3.142345 3.375517 -0.517862 -0.233172
77 O 2 3.112393 3.409489 -0.521882 -0.297096
78 O 2 3.076844 3.445021 -0.521865 -0.368176
79 O 2 3.168934 3.364442 -0.533376 -0.195508
80 O 2 3.161982 3.370501 -0.532483 -0.208518
81 Ce 1 5.924946 5.048504 1.026550 0.876442
82 Ce 1 5.162749 5.772130 1.065121 -0.609382
83 Ce 1 5.930106 5.038003 1.031891 0.892102
84 Ce 1 5.137774 5.789001 1.073225 -0.651226
85 O 2 3.203087 3.330199 -0.533286 -0.127112
86 O 2 2.998582 3.501309 -0.499891 -0.502728
87 O 2 3.148529 3.379045 -0.527574 -0.230516
88 O 2 3.155434 3.372287 -0.527721 -0.216853
89 O 2 3.141214 3.390277 -0.531491 -0.249063
90 O 2 3.185032 3.345622 -0.530654 -0.160589
91 O 2 3.065649 3.457445 -0.523094 -0.391796
92 O 2 3.085364 3.444955 -0.530319 -0.359591
93 Ce 1 5.146748 5.785673 1.067579 -0.638925
94 Ce 1 5.848816 5.099599 1.051585 0.749217
95 Ce 1 5.834940 5.110342 1.054718 0.724597
96 Ce 1 5.933696 5.031470 1.034834 0.902226
97 O 2 3.096668 3.420182 -0.516850 -0.323514
98 O 2 3.067118 3.455459 -0.522578 -0.388341
99 O 2 3.120643 3.442376 -0.563019 -0.321733
100 O 2 3.043359 3.471086 -0.514445 -0.427727
101 O 2 3.051027 3.468486 -0.519513 -0.417459
102 O 2 3.093291 3.435301 -0.528592 -0.342011
103 O 2 3.071631 3.454651 -0.526282 -0.383020
104 O 2 3.050778 3.460945 -0.511723 -0.410167
105 Ce 1 5.863147 5.080174 1.056680 0.782973
106 Ce 1 5.854271 5.095867 1.049863 0.758404
107 Ce 1 5.848652 5.101181 1.050167 0.747471
108 Ce 1 5.930517 5.034835 1.034648 0.895683
109 O 2 3.165991 3.362180 -0.528171 -0.196189
110 O 2 3.030078 3.479270 -0.509348 -0.449191
111 O 2 3.114167 3.403157 -0.517325 -0.288990
112 O 2 3.042199 3.469824 -0.512023 -0.427625
113 O 2 3.069224 3.457203 -0.526427 -0.387979
114 O 2 3.183016 3.350190 -0.533206 -0.167175
115 O 2 3.074917 3.449090 -0.524007 -0.374173
116 O 2 3.142616 3.388602 -0.531217 -0.245986
117 Ce 1 5.930624 5.043292 1.026084 0.887332
118 Ce 1 5.937880 5.038844 1.023276 0.899036
119 Ce 1 5.857138 5.093825 1.049037 0.763313
120 Ce 1 5.854021 5.088972 1.057007 0.765049
121 O 2 3.025721 3.483758 -0.509479 -0.458037
122 O 2 3.026547 3.484247 -0.510794 -0.457700
123 O 2 3.079308 3.448584 -0.527892 -0.369276
124 O 2 3.064056 3.457526 -0.521582 -0.393471
125 O 2 3.059532 3.459802 -0.519334 -0.400269
126 O 2 3.062080 3.461853 -0.523934 -0.399773
127 O 2 3.067803 3.457163 -0.524966 -0.389360
128 O 2 3.030017 3.481038 -0.511055 -0.451020
129 Ce 1 5.868197 5.087088 1.044715 0.781110
130 Ce 1 5.863975 5.088546 1.047478 0.775429
131 Ce 1 5.863270 5.091616 1.045115 0.771654
132 Ce 1 5.931554 5.032347 1.036099 0.899206
133 O 2 3.065698 3.458568 -0.524267 -0.392870
134 O 2 3.075901 3.451644 -0.527545 -0.375744
135 O 2 3.047686 3.471677 -0.519363 -0.423990
136 O 2 3.030011 3.480475 -0.510486 -0.450464
137 O 2 3.043613 3.471020 -0.514633 -0.427407
138 O 2 3.019207 3.488821 -0.508028 -0.469614
139 O 2 3.055755 3.463691 -0.519446 -0.407936
140 O 2 3.035427 3.476145 -0.511572 -0.440718
141 Ce 1 5.865617 5.092519 1.041864 0.773099
142 Ce 1 5.942337 5.031257 1.026406 0.911081
143 Ce 1 5.939531 5.037832 1.022638 0.901699
144 Ce 1 5.855328 5.079690 1.064981 0.775638
145 O 2 3.160642 3.370264 -0.530906 -0.209621
146 O 2 3.181334 3.350212 -0.531547 -0.168878
147 O 2 2.999022 3.500314 -0.499336 -0.501291
148 O 2 3.027585 3.481274 -0.508859 -0.453689
149 O 2 3.029410 3.480332 -0.509742 -0.450922
150 O 2 3.043566 3.472569 -0.516135 -0.429004
151 O 2 3.171869 3.352565 -0.524433 -0.180696
152 O 2 3.152147 3.376527 -0.528673 -0.224380
153 Ce 1 5.942284 5.036912 1.020804 0.905372
154 Ce 1 5.929813 5.042472 1.027715 0.887341
155 Ce 1 5.849424 5.094206 1.056369 0.755218
156 Ce 1 5.933934 5.036740 1.029325 0.897194
157 O 2 3.042208 3.470679 -0.512886 -0.428471
158 O 2 3.148296 3.380804 -0.529100 -0.232508
159 O 2 3.073218 3.451836 -0.525054 -0.378618
160 O 2 3.155031 3.371128 -0.526160 -0.216097
161 O 2 3.100414 3.418690 -0.519105 -0.318276
162 O 2 3.074479 3.451482 -0.525961 -0.377003
163 O 2 3.179818 3.350307 -0.530125 -0.170489
164 O 2 3.040904 3.473883 -0.514787 -0.432979
165 Ce 1 5.855396 5.095328 1.049275 0.760068
166 Ce 1 5.153628 5.779140 1.067232 -0.625512
167 Ce 1 5.840733 5.108690 1.050577 0.732044
168 Ce 1 5.934822 5.037650 1.027528 0.897173
169 O 2 3.119829 3.405727 -0.525557 -0.285898
170 O 2 3.118774 3.444941 -0.563715 -0.326167
171 O 2 3.060786 3.461304 -0.522090 -0.400518
172 O 2 3.082652 3.445552 -0.528204 -0.362900
173 O 2 3.044363 3.473938 -0.518302 -0.429575
174 O 2 3.054159 3.462536 -0.516695 -0.408377
175 O 2 3.081823 3.441789 -0.523613 -0.359966
176 O 2 3.034444 3.471473 -0.505917 -0.437029
177 Ce 1 5.863887 5.091249 1.044864 0.772638
178 Ce 1 5.861863 5.080127 1.058010 0.781735
179 Ce 1 5.853684 5.094524 1.051793 0.759160
180 Ce 1 5.984420 5.071441 0.944139 0.912979
181 O 2 3.096192 3.418675 -0.514868 -0.322483
182 O 2 3.152699 3.372462 -0.525161 -0.219763
183 O 2 3.069652 3.453584 -0.523236 -0.383932
184 O 2 3.099506 3.412589 -0.512094 -0.313083
185 O 2 3.171342 3.359350 -0.530693 -0.188008
186 O 2 3.074695 3.450982 -0.525677 -0.376286
187 O 2 3.151014 3.377281 -0.528295 -0.226267
188 O 2 3.028942 3.479122 -0.508064 -0.450181
189 Ce 1 5.932230 5.042413 1.025357 0.889817
190 Ce 1 5.163393 5.769349 1.067258 -0.605956
191 Ce 1 5.847475 5.101506 1.051019 0.745970
192 Ce 1 5.922895 5.042185 1.034921 0.880710
193 O 2 3.192513 3.332419 -0.524932 -0.139907
194 O 2 3.175752 3.356174 -0.531926 -0.180421
195 O 2 3.171791 3.359258 -0.531049 -0.187468
196 O 2 3.082655 3.443860 -0.526514 -0.361205
197 O 2 3.060488 3.456640 -0.517127 -0.396152
198 O 2 3.156287 3.372152 -0.528439 -0.215865
199 O 2 3.152951 3.379906 -0.532857 -0.226955
200 O 2 3.272872 3.261107 -0.533980 0.011765
201 Ce 1 5.860813 5.089019 1.050168 0.771795
202 Ce 1 5.860602 5.088402 1.050996 0.772200
203 Ce 1 5.841006 5.105647 1.053348 0.735359
204 Ce 1 5.861231 5.073700 1.065069 0.787530
205 O 2 3.080475 3.446066 -0.526541 -0.365592
206 O 2 3.069088 3.455278 -0.524366 -0.386190
207 O 2 3.159780 3.367899 -0.527679 -0.208120
208 O 2 3.180030 3.351504 -0.531534 -0.171475
209 O 2 3.143948 3.386253 -0.530201 -0.242305
210 O 2 3.175669 3.358369 -0.534037 -0.182700
211 O 2 3.080601 3.446192 -0.526793 -0.365591
212 O 2 3.042200 3.466189 -0.508389 -0.423989
213 Ce 1 5.154111 5.776511 1.069378 -0.622399
214 Ce 1 5.854321 5.096149 1.049531 0.758172
215 Ce 1 5.840542 5.101164 1.058294 0.739379
216 Ce 1 5.935582 5.033168 1.031250 0.902414
217 O 2 3.053715 3.463352 -0.517067 -0.409637
218 O 2 3.070780 3.453703 -0.524483 -0.382922
219 O 2 3.067198 3.453386 -0.520583 -0.386188
220 O 2 3.067369 3.456558 -0.523927 -0.389188
221 O 2 3.017114 3.487076 -0.504191 -0.469962
222 O 2 3.066364 3.456494 -0.522857 -0.390130
223 O 2 3.042845 3.470476 -0.513321 -0.427630
224 O 2 3.072738 3.452148 -0.524886 -0.379411
225 Ce 1 5.932719 5.044141 1.023140 0.888578
226 Ce 1 5.857744 5.096429 1.045828 0.761315
227 Ce 1 5.855913 5.097396 1.046691 0.758517
228 Ce 1 5.867851 5.076507 1.055642 0.791344
229 O 2 3.028512 3.484358 -0.512870 -0.455846
230 O 2 3.049000 3.467770 -0.516771 -0.418770
231 O 2 3.060711 3.463319 -0.524030 -0.402608
232 O 2 3.059620 3.464687 -0.524308 -0.405067
233 O 2 3.055434 3.461800 -0.517234 -0.406366
234 O 2 3.020028 3.486842 -0.506870 -0.466813
235 O 2 3.009293 3.495679 -0.504972 -0.486385
236 O 2 3.058141 3.462906 -0.521047 -0.404765
237 Ce 1 5.856758 5.093636 1.049606 0.763122
238 Ce 1 5.941968 5.035542 1.022491 0.906426
239 Ce 1 5.858481 5.098086 1.043433 0.760395
240 Ce 1 5.933986 5.035753 1.030262 0.898233
241 O 2 3.036186 3.478714 -0.514900 -0.442527
242 O 2 3.063721 3.458639 -0.522359 -0.394918
243 O 2 3.155515 3.375207 -0.530721 -0.219692
244 O 2 3.164511 3.366316 -0.530827 -0.201806
245 O 2 3.111819 3.404621 -0.516440 -0.292801
246 O 2 3.124516 3.393665 -0.518181 -0.269149
247 O 2 3.070723 3.453573 -0.524296 -0.382850
248 O 2 3.046337 3.468939 -0.515276 -0.422602
249 Ce 1 5.152376 5.782601 1.065023 -0.630225
250 Ce 1 5.932023 5.040756 1.027221 0.891267
251 Ce 1 5.854620 5.095609 1.049770 0.759011
252 Ce 1 5.940714 5.031700 1.027586 0.909015
253 O 2 3.067259 3.456480 -0.523739 -0.389222
254 O 2 3.065703 3.457644 -0.523347 -0.391941
255 O 2 3.037691 3.474475 -0.512166 -0.436784
256 O 2 3.073593 3.452329 -0.525922 -0.378736
257 O 2 3.181126 3.348599 -0.529725 -0.167473
258 O 2 3.043643 3.470715 -0.514358 -0.427072
259 O 2 3.023398 3.484461 -0.507859 -0.461062
260 O 2 3.068016 3.454858 -0.522874 -0.386842
261 Ce 1 5.849964 5.096388 1.053647 0.753576
262 Ce 1 5.855242 5.095478 1.049279 0.759764
263 Ce 1 5.937513 5.038486 1.024001 0.899027
264 Ce 1 5.948070 5.024690 1.027240 0.923380
265 O 2 3.043544 3.470776 -0.514320 -0.427232
266 O 2 3.070681 3.454545 -0.525227 -0.383864
267 O 2 3.026872 3.480107 -0.506979 -0.453236
268 O 2 3.150071 3.377680 -0.527750 -0.227609
269 O 2 3.080610 3.446057 -0.526667 -0.365447
270 O 2 3.061063 3.461178 -0.522241 -0.400114
271 O 2 3.037965 3.475408 -0.513373 -0.437443
272 O 2 3.062519 3.459740 -0.522260 -0.397221
273 Ce 1 5.855810 5.097399 1.046791 0.758411
274 Ce 1 5.862219 5.092798 1.044983 0.769420
275 Ce 1 5.929822 5.040962 1.029215 0.888860
276 Ce 1 5.941185 5.033661 1.025154 0.907524
277 O 2 3.031651 3.479288 -0.510938 -0.447637
278 O 2 3.020346 3.489447 -0.509793 -0.469100
279 O 2 3.072908 3.452311 -0.525219 -0.379402
280 O 2 3.066862 3.454694 -0.521556 -0.387831
281 O 2 3.086868 3.444277 -0.531145 -0.357409
282 O 2 3.057538 3.462199 -0.519737 -0.404662
283 O 2 3.064023 3.461073 -0.525096 -0.397051
284 O 2 3.033327 3.479203 -0.512531 -0.445876
285 Ce 1 5.851326 5.090539 1.058136 0.760787
286 Ce 1 5.854751 5.094731 1.050518 0.760019
287 Ce 1 5.863937 5.089942 1.046121 0.773995
288 Ce 1 5.936779 5.038512 1.024710 0.898267
289 O 2 3.033673 3.477098 -0.510771 -0.443426
290 O 2 3.077945 3.447341 -0.525285 -0.369396
291 O 2 3.158219 3.371444 -0.529663 -0.213225
292 O 2 3.034838 3.476419 -0.511257 -0.441581
293 O 2 3.084776 3.444721 -0.529498 -0.359945
294 O 2 3.065126 3.458204 -0.523330 -0.393078
295 O 2 3.060603 3.462225 -0.522828 -0.401622
296 O 2 3.035775 3.477092 -0.512867 -0.441317
297 Ce 1 5.856818 5.092625 1.050557 0.764193
298 Ce 1 5.856507 5.091144 1.052349 0.765363
299 Ce 1 5.858208 5.094082 1.047710 0.764126
300 Ce 1 5.937564 5.034084 1.028352 0.903480
301 O 2 3.022522 3.488853 -0.511376 -0.466331
302 O 2 3.059453 3.460795 -0.520248 -0.401342
303 O 2 3.026940 3.481315 -0.508255 -0.454375
304 O 2 3.070239 3.453935 -0.524174 -0.383696
305 O 2 3.038370 3.475008 -0.513378 -0.436639
306 O 2 3.101035 3.417331 -0.518366 -0.316296
307 O 2 3.061114 3.461093 -0.522208 -0.399979
308 O 2 3.060321 3.463282 -0.523603 -0.402961
309 Ce 1 5.930373 5.045078 1.024550 0.885295
310 Ce 1 5.936696 5.041412 1.021892 0.895285
311 Ce 1 5.858213 5.095661 1.046126 0.762553
312 Ce 1 5.930116 5.035520 1.034364 0.894597
313 O 2 3.102519 3.414219 -0.516738 -0.311700
314 O 2 3.154835 3.375312 -0.530147 -0.220478
315 O 2 3.070447 3.453253 -0.523699 -0.382806
316 O 2 3.072150 3.451323 -0.523474 -0.379173
317 O 2 3.039333 3.473525 -0.512859 -0.434192
318 O 2 3.075653 3.451073 -0.526726 -0.375420
319 O 2 3.167039 3.362317 -0.529356 -0.195278
320 O 2 3.168381 3.362432 -0.530813 -0.194052
321 Ce 1 5.931476 5.037468 1.031056 0.894008
322 Ce 1 5.852461 5.099525 1.048014 0.752936
323 Ce 1 5.848530 5.103293 1.048178 0.745237
# Total charge and spin 1294.000000 1292.000000 0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.731 5.920 0.811 -0.651
2 O 2 6.000 2.708 2.956 -0.248 0.336
3 O 2 6.000 2.632 3.033 -0.401 0.335
4 O 2 6.000 2.714 2.950 -0.235 0.336
5 O 2 6.000 2.677 2.996 -0.320 0.327
6 O 2 6.000 2.629 3.032 -0.402 0.339
7 O 2 6.000 2.757 2.918 -0.161 0.325
8 O 2 6.000 2.676 2.999 -0.323 0.325
9 O 2 6.000 2.780 2.901 -0.122 0.319
10 Ce 1 12.000 6.659 5.995 0.664 -0.654
11 Ce 1 12.000 6.736 5.930 0.807 -0.666
12 Ce 1 12.000 6.663 5.991 0.672 -0.653
13 Ce 1 12.000 6.728 5.923 0.805 -0.651
14 O 2 6.000 2.669 3.000 -0.331 0.331
15 O 2 6.000 2.664 3.006 -0.343 0.330
16 O 2 6.000 2.673 3.002 -0.329 0.326
17 O 2 6.000 2.670 3.003 -0.333 0.327
18 O 2 6.000 2.608 3.049 -0.441 0.343
19 O 2 6.000 2.685 2.986 -0.301 0.330
20 O 2 6.000 2.643 3.019 -0.376 0.338
21 O 2 6.000 2.665 3.003 -0.339 0.332
22 Ce 1 12.000 6.734 5.942 0.792 -0.676
23 Ce 1 12.000 6.732 5.944 0.788 -0.676
24 Ce 1 12.000 6.731 5.950 0.781 -0.681
25 Ce 1 12.000 6.728 5.922 0.807 -0.650
26 O 2 6.000 2.752 2.924 -0.172 0.325
27 O 2 6.000 2.847 2.829 0.017 0.324
28 O 2 6.000 2.663 3.008 -0.345 0.329
29 O 2 6.000 2.696 2.971 -0.275 0.332
30 O 2 6.000 2.740 2.935 -0.195 0.324
31 O 2 6.000 2.668 3.004 -0.336 0.328
32 O 2 6.000 2.798 2.870 -0.071 0.332
33 O 2 6.000 2.714 2.953 -0.239 0.333
34 Ce 1 12.000 6.663 5.998 0.665 -0.661
35 Ce 1 12.000 5.979 6.666 -0.688 -0.645
36 Ce 1 12.000 6.654 6.002 0.652 -0.655
37 Ce 1 12.000 6.654 5.980 0.674 -0.634
38 O 2 6.000 2.708 2.958 -0.249 0.334
39 O 2 6.000 2.738 2.936 -0.198 0.326
40 O 2 6.000 2.761 2.917 -0.156 0.322
41 O 2 6.000 2.750 2.955 -0.204 0.295
42 O 2 6.000 2.724 2.945 -0.221 0.331
43 O 2 6.000 2.709 2.953 -0.244 0.338
44 O 2 6.000 2.673 2.997 -0.324 0.330
45 O 2 6.000 2.670 3.005 -0.336 0.325
46 Ce 1 12.000 5.984 6.662 -0.678 -0.647
47 Ce 1 12.000 6.657 5.990 0.667 -0.647
48 Ce 1 12.000 6.734 5.834 0.900 -0.568
49 Ce 1 12.000 6.736 5.930 0.806 -0.666
50 O 2 6.000 2.623 3.033 -0.410 0.345
51 O 2 6.000 2.669 3.003 -0.334 0.328
52 O 2 6.000 2.672 3.001 -0.330 0.327
53 O 2 6.000 2.667 3.004 -0.338 0.329
54 O 2 6.000 2.651 3.016 -0.365 0.333
55 O 2 6.000 2.671 3.001 -0.330 0.329
56 O 2 6.000 2.748 2.926 -0.178 0.326
57 O 2 6.000 2.663 3.011 -0.348 0.327
58 Ce 1 12.000 6.662 5.998 0.664 -0.660
59 Ce 1 12.000 6.663 5.995 0.669 -0.658
60 Ce 1 12.000 6.660 5.994 0.666 -0.654
61 Ce 1 12.000 6.740 5.926 0.813 -0.666
62 O 2 6.000 2.713 2.956 -0.243 0.331
63 O 2 6.000 2.708 2.997 -0.289 0.294
64 O 2 6.000 2.792 2.920 -0.129 0.288
65 O 2 6.000 2.680 3.016 -0.336 0.304
66 O 2 6.000 2.792 2.887 -0.095 0.322
67 O 2 6.000 2.640 3.021 -0.381 0.339
68 O 2 6.000 2.746 2.926 -0.179 0.328
69 Ce 1 12.000 6.718 5.851 0.867 -0.569
70 Ce 1 12.000 6.709 5.867 0.842 -0.576
71 Ce 1 12.000 6.735 5.933 0.802 -0.668
72 Ce 1 12.000 6.667 5.963 0.704 -0.630
73 O 2 6.000 2.646 3.019 -0.373 0.335
74 O 2 6.000 2.705 2.960 -0.255 0.334
75 O 2 6.000 2.674 2.999 -0.325 0.327
76 O 2 6.000 2.735 2.935 -0.200 0.330
77 O 2 6.000 2.707 2.963 -0.256 0.329
78 O 2 6.000 2.677 2.995 -0.318 0.328
79 O 2 6.000 2.755 2.926 -0.170 0.319
80 O 2 6.000 2.747 2.928 -0.182 0.325
81 Ce 1 12.000 6.735 5.941 0.794 -0.677
82 Ce 1 12.000 5.992 6.663 -0.671 -0.655
83 Ce 1 12.000 6.737 5.937 0.800 -0.673
84 Ce 1 12.000 5.960 6.667 -0.706 -0.627
85 O 2 6.000 2.782 2.894 -0.112 0.324
86 O 2 6.000 2.612 3.046 -0.434 0.342
87 O 2 6.000 2.737 2.937 -0.200 0.326
88 O 2 6.000 2.742 2.931 -0.189 0.327
89 O 2 6.000 2.731 2.947 -0.216 0.323
90 O 2 6.000 2.768 2.909 -0.141 0.323
91 O 2 6.000 2.667 3.006 -0.339 0.327
92 O 2 6.000 2.683 2.994 -0.311 0.322
93 Ce 1 12.000 5.982 6.666 -0.684 -0.648
94 Ce 1 12.000 6.653 6.005 0.648 -0.658
95 Ce 1 12.000 6.652 6.002 0.650 -0.654
96 Ce 1 12.000 6.724 5.923 0.801 -0.647
97 O 2 6.000 2.691 2.969 -0.278 0.339
98 O 2 6.000 2.669 3.004 -0.335 0.327
99 O 2 6.000 2.713 2.993 -0.280 0.293
100 O 2 6.000 2.647 3.017 -0.370 0.336
101 O 2 6.000 2.654 3.014 -0.360 0.331
102 O 2 6.000 2.688 2.984 -0.297 0.328
103 O 2 6.000 2.672 3.003 -0.331 0.325
104 O 2 6.000 2.654 3.007 -0.353 0.338
105 Ce 1 12.000 6.665 5.984 0.681 -0.649
106 Ce 1 12.000 6.659 6.001 0.658 -0.660
107 Ce 1 12.000 6.653 6.004 0.649 -0.656
108 Ce 1 12.000 6.731 5.916 0.815 -0.647
109 O 2 6.000 2.751 2.921 -0.170 0.328
110 O 2 6.000 2.637 3.025 -0.388 0.338
111 O 2 6.000 2.709 2.957 -0.248 0.334
112 O 2 6.000 2.648 3.016 -0.368 0.337
113 O 2 6.000 2.669 3.006 -0.337 0.325
114 O 2 6.000 2.766 2.913 -0.147 0.321
115 O 2 6.000 2.673 2.997 -0.324 0.330
116 O 2 6.000 2.731 2.945 -0.214 0.324
117 Ce 1 12.000 6.731 5.940 0.792 -0.671
118 Ce 1 12.000 6.738 5.937 0.801 -0.676
119 Ce 1 12.000 6.662 5.998 0.664 -0.660
120 Ce 1 12.000 6.663 5.974 0.689 -0.637
121 O 2 6.000 2.634 3.029 -0.395 0.337
122 O 2 6.000 2.635 3.031 -0.396 0.334
123 O 2 6.000 2.677 2.997 -0.321 0.326
124 O 2 6.000 2.664 3.005 -0.341 0.332
125 O 2 6.000 2.660 3.007 -0.347 0.333
126 O 2 6.000 2.663 3.009 -0.346 0.328
127 O 2 6.000 2.668 3.006 -0.338 0.326
128 O 2 6.000 2.638 3.027 -0.389 0.336
129 Ce 1 12.000 6.663 5.997 0.667 -0.660
130 Ce 1 12.000 6.661 5.997 0.663 -0.658
131 Ce 1 12.000 6.665 5.998 0.667 -0.663
132 Ce 1 12.000 6.727 5.920 0.807 -0.647
133 O 2 6.000 2.666 3.007 -0.341 0.326
134 O 2 6.000 2.675 3.000 -0.325 0.325
135 O 2 6.000 2.652 3.019 -0.367 0.329
136 O 2 6.000 2.638 3.026 -0.389 0.336
137 O 2 6.000 2.648 3.018 -0.370 0.335
138 O 2 6.000 2.629 3.035 -0.406 0.337
139 O 2 6.000 2.659 3.012 -0.352 0.329
140 O 2 6.000 2.641 3.022 -0.380 0.337
141 Ce 1 12.000 6.659 6.005 0.653 -0.664
142 Ce 1 12.000 6.736 5.929 0.807 -0.664
143 Ce 1 12.000 6.733 5.945 0.788 -0.679
144 Ce 1 12.000 6.663 5.969 0.694 -0.632
145 O 2 6.000 2.747 2.929 -0.182 0.323
146 O 2 6.000 2.765 2.912 -0.147 0.323
147 O 2 6.000 2.613 3.045 -0.432 0.342
148 O 2 6.000 2.636 3.027 -0.391 0.336
149 O 2 6.000 2.638 3.026 -0.389 0.336
150 O 2 6.000 2.649 3.019 -0.370 0.331
151 O 2 6.000 2.757 2.914 -0.157 0.330
152 O 2 6.000 2.741 2.935 -0.194 0.324
153 Ce 1 12.000 6.734 5.945 0.789 -0.679
154 Ce 1 12.000 6.734 5.940 0.794 -0.674
155 Ce 1 12.000 6.653 5.998 0.654 -0.651
156 Ce 1 12.000 6.729 5.929 0.801 -0.658
157 O 2 6.000 2.646 3.016 -0.370 0.338
158 O 2 6.000 2.737 2.939 -0.202 0.324
159 O 2 6.000 2.672 3.000 -0.328 0.328
160 O 2 6.000 2.742 2.930 -0.188 0.327
161 O 2 6.000 2.697 2.971 -0.274 0.333
162 O 2 6.000 2.673 3.000 -0.327 0.327
163 O 2 6.000 2.763 2.911 -0.148 0.326
164 O 2 6.000 2.646 3.020 -0.374 0.334
165 Ce 1 12.000 6.659 6.002 0.657 -0.660
166 Ce 1 12.000 5.990 6.662 -0.673 -0.652
167 Ce 1 12.000 6.648 6.008 0.640 -0.657
168 Ce 1 12.000 6.732 5.930 0.803 -0.662
169 O 2 6.000 2.710 2.956 -0.247 0.334
170 O 2 6.000 2.712 2.995 -0.284 0.293
171 O 2 6.000 2.661 3.009 -0.348 0.329
172 O 2 6.000 2.680 2.994 -0.314 0.327
173 O 2 6.000 2.648 3.019 -0.371 0.333
174 O 2 6.000 2.656 3.009 -0.352 0.335
175 O 2 6.000 2.678 2.991 -0.313 0.331
176 O 2 6.000 2.639 3.015 -0.376 0.345
177 Ce 1 12.000 6.660 6.003 0.656 -0.663
178 Ce 1 12.000 6.671 5.978 0.694 -0.649
179 Ce 1 12.000 6.659 5.995 0.663 -0.654
180 Ce 1 12.000 6.705 5.871 0.835 -0.576
181 O 2 6.000 2.691 2.967 -0.276 0.341
182 O 2 6.000 2.741 2.932 -0.191 0.327
183 O 2 6.000 2.671 3.002 -0.332 0.327
184 O 2 6.000 2.697 2.965 -0.268 0.337
185 O 2 6.000 2.756 2.920 -0.164 0.324
186 O 2 6.000 2.675 3.000 -0.325 0.325
187 O 2 6.000 2.740 2.936 -0.196 0.324
188 O 2 6.000 2.638 3.025 -0.387 0.337
189 Ce 1 12.000 6.734 5.940 0.794 -0.675
190 Ce 1 12.000 5.995 6.660 -0.665 -0.655
191 Ce 1 12.000 6.655 5.998 0.656 -0.653
192 Ce 1 12.000 6.734 5.921 0.813 -0.655
193 O 2 6.000 2.776 2.895 -0.119 0.329
194 O 2 6.000 2.760 2.917 -0.157 0.324
195 O 2 6.000 2.756 2.920 -0.163 0.324
196 O 2 6.000 2.679 2.991 -0.313 0.330
197 O 2 6.000 2.660 3.002 -0.342 0.338
198 O 2 6.000 2.743 2.930 -0.187 0.327
199 O 2 6.000 2.740 2.937 -0.197 0.323
200 O 2 6.000 2.843 2.835 0.008 0.323
201 Ce 1 12.000 6.668 5.991 0.677 -0.658
202 Ce 1 12.000 6.668 5.990 0.678 -0.658
203 Ce 1 12.000 6.655 5.999 0.656 -0.654
204 Ce 1 12.000 6.670 5.957 0.713 -0.627
205 O 2 6.000 2.678 2.994 -0.316 0.329
206 O 2 6.000 2.669 3.003 -0.335 0.328
207 O 2 6.000 2.747 2.928 -0.181 0.325
208 O 2 6.000 2.763 2.913 -0.150 0.324
209 O 2 6.000 2.733 2.943 -0.210 0.325
210 O 2 6.000 2.760 2.919 -0.159 0.321
211 O 2 6.000 2.678 2.995 -0.316 0.327
212 O 2 6.000 2.647 3.012 -0.365 0.341
213 Ce 1 12.000 5.985 6.664 -0.679 -0.648
214 Ce 1 12.000 6.661 6.003 0.658 -0.664
215 Ce 1 12.000 6.663 5.988 0.676 -0.651
216 Ce 1 12.000 6.736 5.917 0.820 -0.653
217 O 2 6.000 2.656 3.011 -0.355 0.333
218 O 2 6.000 2.670 3.002 -0.332 0.328
219 O 2 6.000 2.667 3.001 -0.334 0.332
220 O 2 6.000 2.667 3.005 -0.338 0.327
221 O 2 6.000 2.625 3.031 -0.405 0.344
222 O 2 6.000 2.666 3.004 -0.338 0.330
223 O 2 6.000 2.648 3.017 -0.369 0.336
224 O 2 6.000 2.671 3.000 -0.328 0.329
225 Ce 1 12.000 6.737 5.944 0.794 -0.681
226 Ce 1 12.000 6.652 6.007 0.645 -0.660
227 Ce 1 12.000 6.658 6.004 0.655 -0.662
228 Ce 1 12.000 6.665 5.968 0.697 -0.633
229 O 2 6.000 2.635 3.030 -0.395 0.335
230 O 2 6.000 2.652 3.014 -0.362 0.334
231 O 2 6.000 2.663 3.012 -0.349 0.325
232 O 2 6.000 2.662 3.013 -0.352 0.325
233 O 2 6.000 2.657 3.009 -0.352 0.334
234 O 2 6.000 2.630 3.033 -0.403 0.337
235 O 2 6.000 2.621 3.041 -0.420 0.339
236 O 2 6.000 2.660 3.011 -0.351 0.329
237 Ce 1 12.000 6.653 6.007 0.646 -0.659
238 Ce 1 12.000 6.735 5.939 0.796 -0.675
239 Ce 1 12.000 6.652 6.012 0.640 -0.665
240 Ce 1 12.000 6.732 5.925 0.807 -0.657
241 O 2 6.000 2.642 3.024 -0.383 0.334
242 O 2 6.000 2.664 3.006 -0.342 0.330
243 O 2 6.000 2.744 2.935 -0.191 0.322
244 O 2 6.000 2.751 2.926 -0.175 0.323
245 O 2 6.000 2.707 2.959 -0.252 0.334
246 O 2 6.000 2.718 2.950 -0.232 0.332
247 O 2 6.000 2.671 3.002 -0.331 0.327
248 O 2 6.000 2.650 3.015 -0.365 0.335
249 Ce 1 12.000 5.986 6.665 -0.679 -0.652
250 Ce 1 12.000 6.733 5.939 0.794 -0.672
251 Ce 1 12.000 6.659 6.003 0.656 -0.661
252 Ce 1 12.000 6.730 5.931 0.799 -0.662
253 O 2 6.000 2.668 3.005 -0.337 0.328
254 O 2 6.000 2.667 3.006 -0.339 0.327
255 O 2 6.000 2.644 3.020 -0.377 0.336
256 O 2 6.000 2.672 3.000 -0.328 0.328
257 O 2 6.000 2.764 2.910 -0.146 0.326
258 O 2 6.000 2.648 3.017 -0.369 0.334
259 O 2 6.000 2.632 3.030 -0.399 0.338
260 O 2 6.000 2.668 3.003 -0.335 0.328
261 Ce 1 12.000 6.658 5.996 0.661 -0.654
262 Ce 1 12.000 6.661 6.001 0.660 -0.662
263 Ce 1 12.000 6.731 5.942 0.789 -0.672
264 Ce 1 12.000 6.737 5.921 0.816 -0.658
265 O 2 6.000 2.648 3.017 -0.369 0.335
266 O 2 6.000 2.670 3.003 -0.333 0.327
267 O 2 6.000 2.634 3.025 -0.391 0.341
268 O 2 6.000 2.738 2.935 -0.197 0.326
269 O 2 6.000 2.677 2.993 -0.316 0.330
270 O 2 6.000 2.663 3.009 -0.346 0.329
271 O 2 6.000 2.644 3.022 -0.378 0.334
272 O 2 6.000 2.663 3.008 -0.344 0.329
273 Ce 1 12.000 6.656 6.001 0.655 -0.657
274 Ce 1 12.000 6.665 5.999 0.666 -0.664
275 Ce 1 12.000 6.732 5.939 0.793 -0.671
276 Ce 1 12.000 6.733 5.932 0.801 -0.664
277 O 2 6.000 2.639 3.025 -0.387 0.336
278 O 2 6.000 2.631 3.036 -0.405 0.333
279 O 2 6.000 2.673 3.000 -0.328 0.327
280 O 2 6.000 2.667 3.003 -0.336 0.331
281 O 2 6.000 2.683 2.992 -0.309 0.325
282 O 2 6.000 2.660 3.010 -0.350 0.330
283 O 2 6.000 2.665 3.009 -0.344 0.326
284 O 2 6.000 2.641 3.026 -0.385 0.333
285 Ce 1 12.000 6.659 5.996 0.663 -0.655
286 Ce 1 12.000 6.660 6.000 0.660 -0.660
287 Ce 1 12.000 6.660 5.999 0.661 -0.659
288 Ce 1 12.000 6.732 5.933 0.799 -0.666
289 O 2 6.000 2.640 3.023 -0.383 0.337
290 O 2 6.000 2.676 2.996 -0.320 0.328
291 O 2 6.000 2.745 2.930 -0.185 0.325
292 O 2 6.000 2.641 3.022 -0.381 0.337
293 O 2 6.000 2.682 2.993 -0.311 0.325
294 O 2 6.000 2.665 3.005 -0.341 0.330
295 O 2 6.000 2.663 3.010 -0.347 0.327
296 O 2 6.000 2.642 3.023 -0.381 0.335
297 Ce 1 12.000 6.667 5.988 0.679 -0.656
298 Ce 1 12.000 6.659 6.003 0.657 -0.662
299 Ce 1 12.000 6.661 5.998 0.663 -0.659
300 Ce 1 12.000 6.730 5.926 0.805 -0.656
301 O 2 6.000 2.631 3.034 -0.404 0.335
302 O 2 6.000 2.662 3.009 -0.347 0.330
303 O 2 6.000 2.635 3.027 -0.392 0.339
304 O 2 6.000 2.671 3.003 -0.332 0.326
305 O 2 6.000 2.645 3.022 -0.377 0.332
306 O 2 6.000 2.698 2.970 -0.272 0.332
307 O 2 6.000 2.661 3.009 -0.347 0.330
308 O 2 6.000 2.662 3.011 -0.349 0.326
309 Ce 1 12.000 6.732 5.944 0.788 -0.676
310 Ce 1 12.000 6.733 5.949 0.784 -0.681
311 Ce 1 12.000 6.661 6.002 0.659 -0.663
312 Ce 1 12.000 6.732 5.918 0.814 -0.650
313 O 2 6.000 2.698 2.966 -0.268 0.336
314 O 2 6.000 2.742 2.934 -0.192 0.324
315 O 2 6.000 2.670 3.001 -0.331 0.329
316 O 2 6.000 2.672 2.999 -0.328 0.329
317 O 2 6.000 2.644 3.019 -0.375 0.337
318 O 2 6.000 2.674 2.999 -0.325 0.326
319 O 2 6.000 2.752 2.922 -0.170 0.325
320 O 2 6.000 2.754 2.923 -0.169 0.323
321 Ce 1 12.000 6.732 5.937 0.795 -0.669
322 Ce 1 12.000 6.660 5.997 0.663 -0.657
323 Ce 1 12.000 6.651 6.012 0.639 -0.663
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7650.152089340268503
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -7650.1520893403
Internal Pressure [bar] = -3009.5308648800
Real energy change = -0.0061885379
Predicted change in energy = -0.0050175545
Scaling factor = 0.0000000000
Step size = 0.0781729697
Trust radius = 1.8897261329
Decrease in energy = YES
Used time = 472.558
Convergence check :
Max. step size = 0.0781729697
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0044896019
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0131887358
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0019739124
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -3010.5441148800
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
CELL| Volume [angstrom^3]: 4778.197091
CELL| Vector a [angstrom]: 16.849 0.000 0.000 |a| = 16.848896
CELL| Vector b [angstrom]: -0.010 16.834 0.000 |b| = 16.833677
CELL| Vector c [angstrom]: 0.018 0.018 16.847 |c| = 16.846675
CELL| Angle (b,c), alpha [degree]: 89.937914
CELL| Angle (a,c), beta [degree]: 89.937861
CELL| Angle (a,b), gamma [degree]: 90.032985
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1947565 cutoff [a.u.] 250.00
count for grid 2: 1173065 cutoff [a.u.] 83.33
count for grid 3: 897567 cutoff [a.u.] 27.78
count for grid 4: 573723 cutoff [a.u.] 9.26
total gridlevel count : 4591920
PW_GRID| Information for grid number 25
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.2333E-02 Volume (a.u.^3) 32244.8727
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 600.0 600 600
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 26
PW_GRID| Number of the reference grid 25
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1311E-01 Volume (a.u.^3) 32244.8727
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 27
PW_GRID| Number of the reference grid 25
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7643E-01 Volume (a.u.^3) 32244.8727
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 28
PW_GRID| Number of the reference grid 25
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3539 Volume (a.u.^3) 32244.8727
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 25
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 26
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 27
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 28
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 14.8 0.00010568 -7650.0747870666 -7.65E+03
2 OT DIIS 0.80E-01 25.7 0.00007864 -7650.0892275316 -1.44E-02
3 OT DIIS 0.80E-01 25.7 0.00005621 -7650.1050949343 -1.59E-02
4 OT DIIS 0.80E-01 25.7 0.00003849 -7650.1198804400 -1.48E-02
5 OT DIIS 0.80E-01 25.8 0.00003032 -7650.1279750156 -8.09E-03
6 OT DIIS 0.80E-01 25.9 0.00002443 -7650.1346065236 -6.63E-03
7 OT DIIS 0.80E-01 25.9 0.00002027 -7650.1400732050 -5.47E-03
8 OT DIIS 0.80E-01 26.0 0.00001636 -7650.1449329706 -4.86E-03
9 OT DIIS 0.80E-01 26.1 0.00001432 -7650.1474745024 -2.54E-03
10 OT DIIS 0.80E-01 26.1 0.00001242 -7650.1499308692 -2.46E-03
11 OT DIIS 0.80E-01 25.9 0.00001117 -7650.1517018188 -1.77E-03
12 OT DIIS 0.80E-01 25.9 0.00001046 -7650.1529518793 -1.25E-03
13 OT DIIS 0.80E-01 25.9 0.00000994 -7650.1539972483 -1.05E-03
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -2585.9999999996 0.0000000004
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000004
Total charge density g-space grids: 0.0000000004
Overlap energy of the core charge distribution: 0.00000000003419
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4494.32193371050926
Hartree energy: 6463.71767263459878
Exchange-correlation energy: -1320.42631522930742
Total energy: -7650.15399724827512
outer SCF iter = 1 RMS gradient = 0.99E-05 energy = -7650.1539972483
outer SCF loop converged in 1 iterations or 13 steps
Integrated absolute spin density : 162.3099066487
Ideal and single determinant S**2 : 2.000000 68.716113
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_6.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_6.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.928236 5.043612 1.028152 0.884624
2 O 2 3.126335 3.389584 -0.515919 -0.263250
3 O 2 3.019650 3.485944 -0.505594 -0.466294
4 O 2 3.126832 3.390145 -0.516977 -0.263314
5 O 2 3.078539 3.447103 -0.525641 -0.368564
6 O 2 3.022672 3.483484 -0.506156 -0.460812
7 O 2 3.174825 3.355986 -0.530811 -0.181161
8 O 2 3.079719 3.444821 -0.524541 -0.365102
9 O 2 3.186879 3.346139 -0.533018 -0.159260
10 Ce 1 5.848058 5.103095 1.048846 0.744963
11 Ce 1 5.932281 5.041374 1.026345 0.890908
12 Ce 1 5.844853 5.104484 1.050662 0.740369
13 Ce 1 5.927040 5.041399 1.031561 0.885640
14 O 2 3.072973 3.447723 -0.520695 -0.374750
15 O 2 3.059794 3.459730 -0.519524 -0.399936
16 O 2 3.073878 3.450948 -0.524826 -0.377070
17 O 2 3.064589 3.455198 -0.519787 -0.390609
18 O 2 2.993398 3.502858 -0.496256 -0.509460
19 O 2 3.092341 3.433263 -0.525604 -0.340921
20 O 2 3.042997 3.469236 -0.512233 -0.426239
21 O 2 3.062939 3.455714 -0.518653 -0.392775
22 Ce 1 5.938810 5.040305 1.020885 0.898504
23 Ce 1 5.937144 5.042664 1.020193 0.894480
24 Ce 1 5.924967 5.053473 1.021560 0.871494
25 Ce 1 5.931208 5.040363 1.028429 0.890845
26 O 2 3.172696 3.360565 -0.533262 -0.187869
27 O 2 3.269309 3.260048 -0.529357 0.009261
28 O 2 3.063665 3.458234 -0.521899 -0.394568
29 O 2 3.106081 3.410394 -0.516475 -0.304312
30 O 2 3.151017 3.379620 -0.530636 -0.228603
31 O 2 3.068568 3.452747 -0.521315 -0.384180
32 O 2 3.210639 3.310696 -0.521335 -0.100057
33 O 2 3.118263 3.398514 -0.516776 -0.280251
34 Ce 1 5.858929 5.096358 1.044713 0.762570
35 Ce 1 5.147421 5.783027 1.069553 -0.635606
36 Ce 1 5.847534 5.106239 1.046227 0.741295
37 Ce 1 5.845679 5.098869 1.055452 0.746810
38 O 2 3.120633 3.403055 -0.523688 -0.282422
39 O 2 3.150745 3.378233 -0.528978 -0.227488
40 O 2 3.187441 3.343168 -0.530608 -0.155727
41 O 2 3.156612 3.400629 -0.557241 -0.244018
42 O 2 3.139194 3.385932 -0.525126 -0.246739
43 O 2 3.113579 3.397072 -0.510651 -0.283493
44 O 2 3.079211 3.444693 -0.523905 -0.365482
45 O 2 3.074149 3.451256 -0.525405 -0.377108
46 Ce 1 5.155293 5.774455 1.070252 -0.619162
47 Ce 1 5.842356 5.097997 1.059647 0.744359
48 Ce 1 6.003142 5.055838 0.941019 0.947304
49 Ce 1 5.942493 5.037097 1.020411 0.905396
50 O 2 3.010769 3.489120 -0.499889 -0.478351
51 O 2 3.076554 3.447073 -0.523627 -0.370519
52 O 2 3.069768 3.450977 -0.520745 -0.381208
53 O 2 3.066348 3.455334 -0.521682 -0.388986
54 O 2 3.049593 3.468749 -0.518342 -0.419156
55 O 2 3.076219 3.447795 -0.524014 -0.371576
56 O 2 3.165261 3.363209 -0.528469 -0.197948
57 O 2 3.062397 3.458478 -0.520875 -0.396081
58 Ce 1 5.852365 5.100429 1.047206 0.751936
59 Ce 1 5.844189 5.101042 1.054769 0.743148
60 Ce 1 5.849264 5.102371 1.048364 0.746893
61 Ce 1 5.936512 5.041566 1.021922 0.894946
62 O 2 3.121983 3.393617 -0.515600 -0.271633
63 O 2 3.111932 3.450148 -0.562080 -0.338216
64 O 2 3.206270 3.364799 -0.571069 -0.158529
65 O 2 3.080856 3.470411 -0.551267 -0.389554
66 O 2 3.217607 3.315295 -0.532902 -0.097688
67 O 2 3.033441 3.473279 -0.506719 -0.439838
68 O 2 3.166214 3.360009 -0.526223 -0.193796
69 Ce 1 5.984694 5.069143 0.946164 0.915551
70 Ce 1 5.986696 5.072518 0.940786 0.914178
71 Ce 1 5.926251 5.040470 1.033278 0.885781
72 Ce 1 5.862872 5.075838 1.061290 0.787034
73 O 2 3.042689 3.470797 -0.513487 -0.428108
74 O 2 3.110699 3.403699 -0.514398 -0.293001
75 O 2 3.077679 3.445036 -0.522715 -0.367356
76 O 2 3.135411 3.381919 -0.517330 -0.246508
77 O 2 3.115439 3.403949 -0.519389 -0.288510
78 O 2 3.079819 3.441952 -0.521771 -0.362133
79 O 2 3.166836 3.364209 -0.531046 -0.197373
80 O 2 3.165363 3.366753 -0.532116 -0.201390
81 Ce 1 5.920825 5.053025 1.026150 0.867799
82 Ce 1 5.169039 5.768629 1.062332 -0.599591
83 Ce 1 5.929603 5.039706 1.030690 0.889897
84 Ce 1 5.145337 5.786055 1.068609 -0.640718
85 O 2 3.199371 3.332369 -0.531740 -0.132998
86 O 2 2.995131 3.502122 -0.497253 -0.506991
87 O 2 3.153562 3.373075 -0.526637 -0.219512
88 O 2 3.156011 3.370472 -0.526482 -0.214461
89 O 2 3.138619 3.391520 -0.530139 -0.252901
90 O 2 3.185554 3.345630 -0.531183 -0.160076
91 O 2 3.064783 3.456627 -0.521410 -0.391844
92 O 2 3.086696 3.442474 -0.529170 -0.355779
93 Ce 1 5.151334 5.784126 1.064540 -0.632792
94 Ce 1 5.845798 5.104395 1.049807 0.741403
95 Ce 1 5.832338 5.114610 1.053051 0.717728
96 Ce 1 5.929496 5.040105 1.030399 0.889391
97 O 2 3.098838 3.415751 -0.514589 -0.316913
98 O 2 3.073065 3.450673 -0.523738 -0.377609
99 O 2 3.121208 3.441730 -0.562938 -0.320521
100 O 2 3.042137 3.470187 -0.512323 -0.428050
101 O 2 3.057254 3.463103 -0.520357 -0.405849
102 O 2 3.092276 3.434140 -0.526416 -0.341864
103 O 2 3.073805 3.451786 -0.525591 -0.377982
104 O 2 3.049695 3.459465 -0.509160 -0.409770
105 Ce 1 5.860256 5.084206 1.055538 0.776051
106 Ce 1 5.853681 5.098181 1.048138 0.755501
107 Ce 1 5.846716 5.105488 1.047796 0.741228
108 Ce 1 5.927390 5.041627 1.030983 0.885763
109 O 2 3.169590 3.357436 -0.527027 -0.187846
110 O 2 3.031820 3.476613 -0.508433 -0.444793
111 O 2 3.112611 3.402833 -0.515444 -0.290222
112 O 2 3.042012 3.468673 -0.510685 -0.426660
113 O 2 3.069392 3.455607 -0.525000 -0.386215
114 O 2 3.180513 3.351616 -0.532129 -0.171102
115 O 2 3.073010 3.448739 -0.521749 -0.375729
116 O 2 3.142665 3.386244 -0.528908 -0.243579
117 Ce 1 5.929539 5.046655 1.023806 0.882884
118 Ce 1 5.937037 5.041570 1.021393 0.895467
119 Ce 1 5.855380 5.097472 1.047147 0.757908
120 Ce 1 5.849373 5.097548 1.053079 0.751825
121 O 2 3.028585 3.480533 -0.509119 -0.451948
122 O 2 3.025660 3.483393 -0.509053 -0.457732
123 O 2 3.082606 3.445093 -0.527699 -0.362488
124 O 2 3.065694 3.454791 -0.520485 -0.389097
125 O 2 3.060869 3.457030 -0.517899 -0.396161
126 O 2 3.062677 3.460117 -0.522794 -0.397440
127 O 2 3.071914 3.453045 -0.524960 -0.381131
128 O 2 3.027258 3.481098 -0.508356 -0.453841
129 Ce 1 5.864627 5.092302 1.043070 0.772325
130 Ce 1 5.862479 5.092127 1.045393 0.770352
131 Ce 1 5.862849 5.094278 1.042873 0.768571
132 Ce 1 5.929530 5.038548 1.031922 0.890983
133 O 2 3.064990 3.458174 -0.523164 -0.393183
134 O 2 3.076096 3.450244 -0.526341 -0.374148
135 O 2 3.046142 3.471060 -0.517202 -0.424917
136 O 2 3.032998 3.476835 -0.509833 -0.443838
137 O 2 3.049229 3.465742 -0.514971 -0.416513
138 O 2 3.017582 3.488587 -0.506169 -0.471005
139 O 2 3.057935 3.460745 -0.518681 -0.402810
140 O 2 3.032160 3.476855 -0.509015 -0.444695
141 Ce 1 5.864220 5.097126 1.038654 0.767095
142 Ce 1 5.937967 5.037363 1.024670 0.900604
143 Ce 1 5.938470 5.041849 1.019681 0.896622
144 Ce 1 5.856793 5.082396 1.060811 0.774397
145 O 2 3.161210 3.368572 -0.529782 -0.207363
146 O 2 3.181291 3.350128 -0.531419 -0.168837
147 O 2 2.997736 3.499687 -0.497423 -0.501951
148 O 2 3.025822 3.481264 -0.507087 -0.455442
149 O 2 3.028025 3.479147 -0.507172 -0.451122
150 O 2 3.040755 3.472973 -0.513728 -0.432218
151 O 2 3.176571 3.346508 -0.523079 -0.169938
152 O 2 3.153079 3.375265 -0.528344 -0.222186
153 Ce 1 5.940155 5.041695 1.018149 0.898460
154 Ce 1 5.928431 5.046540 1.025029 0.881891
155 Ce 1 5.848571 5.097760 1.053669 0.750811
156 Ce 1 5.930858 5.042945 1.026196 0.887913
157 O 2 3.038596 3.471204 -0.509800 -0.432608
158 O 2 3.147568 3.380032 -0.527600 -0.232465
159 O 2 3.076289 3.447967 -0.524256 -0.371678
160 O 2 3.156388 3.368546 -0.524934 -0.212159
161 O 2 3.110328 3.408265 -0.518593 -0.297936
162 O 2 3.072599 3.451439 -0.524038 -0.378841
163 O 2 3.179040 3.351066 -0.530107 -0.172026
164 O 2 3.043581 3.470769 -0.514350 -0.427188
165 Ce 1 5.852079 5.100090 1.047832 0.751989
166 Ce 1 5.159928 5.775908 1.064165 -0.615980
167 Ce 1 5.838514 5.112958 1.048528 0.725556
168 Ce 1 5.931956 5.043473 1.024571 0.888483
169 O 2 3.127185 3.397823 -0.525008 -0.270638
170 O 2 3.114938 3.447676 -0.562614 -0.332738
171 O 2 3.061414 3.460280 -0.521695 -0.398866
172 O 2 3.083679 3.443096 -0.526774 -0.359417
173 O 2 3.045231 3.473103 -0.518334 -0.427872
174 O 2 3.055921 3.459426 -0.515347 -0.403505
175 O 2 3.082562 3.439758 -0.522320 -0.357196
176 O 2 3.029557 3.472438 -0.501995 -0.442881
177 Ce 1 5.861876 5.095891 1.042233 0.765985
178 Ce 1 5.860746 5.081637 1.057617 0.779109
179 Ce 1 5.849102 5.101311 1.049587 0.747790
180 Ce 1 5.978726 5.081244 0.940030 0.897482
181 O 2 3.099787 3.413147 -0.512933 -0.313360
182 O 2 3.150436 3.374137 -0.524573 -0.223701
183 O 2 3.073232 3.449247 -0.522480 -0.376015
184 O 2 3.105554 3.406081 -0.511636 -0.300527
185 O 2 3.170372 3.358886 -0.529258 -0.188514
186 O 2 3.078016 3.447493 -0.525508 -0.369477
187 O 2 3.156199 3.371058 -0.527256 -0.214859
188 O 2 3.029685 3.477200 -0.506886 -0.447515
189 Ce 1 5.930519 5.046144 1.023337 0.884375
190 Ce 1 5.169761 5.765665 1.064574 -0.595903
191 Ce 1 5.843872 5.106643 1.049485 0.737230
192 Ce 1 5.916901 5.049354 1.033745 0.867547
193 O 2 3.191815 3.330395 -0.522210 -0.138580
194 O 2 3.180585 3.351315 -0.531900 -0.170731
195 O 2 3.166329 3.363217 -0.529546 -0.196887
196 O 2 3.082138 3.442670 -0.524808 -0.360531
197 O 2 3.058006 3.456409 -0.514415 -0.398403
198 O 2 3.157040 3.370540 -0.527579 -0.213500
199 O 2 3.158693 3.372734 -0.531427 -0.214040
200 O 2 3.271286 3.260776 -0.532062 0.010510
201 Ce 1 5.857978 5.093095 1.048927 0.764883
202 Ce 1 5.858221 5.092710 1.049069 0.765511
203 Ce 1 5.839757 5.108665 1.051578 0.731093
204 Ce 1 5.858210 5.079384 1.062405 0.778826
205 O 2 3.084984 3.441860 -0.526844 -0.356876
206 O 2 3.073810 3.450484 -0.524293 -0.376674
207 O 2 3.160299 3.365298 -0.525597 -0.205000
208 O 2 3.180498 3.350277 -0.530775 -0.169779
209 O 2 3.157025 3.373874 -0.530898 -0.216849
210 O 2 3.176283 3.357346 -0.533629 -0.181062
211 O 2 3.082278 3.443393 -0.525671 -0.361114
212 O 2 3.039713 3.465745 -0.505458 -0.426031
213 Ce 1 5.159151 5.773547 1.067303 -0.614396
214 Ce 1 5.852385 5.098601 1.049014 0.753785
215 Ce 1 5.837441 5.105592 1.056968 0.731849
216 Ce 1 5.932980 5.038297 1.028723 0.894683
217 O 2 3.061675 3.457524 -0.519199 -0.395849
218 O 2 3.070948 3.452081 -0.523029 -0.381133
219 O 2 3.069403 3.450980 -0.520383 -0.381577
220 O 2 3.068764 3.454708 -0.523473 -0.385944
221 O 2 3.018819 3.484804 -0.503623 -0.465985
222 O 2 3.063370 3.456729 -0.520099 -0.393360
223 O 2 3.040964 3.469498 -0.510462 -0.428534
224 O 2 3.073838 3.449755 -0.523593 -0.375918
225 Ce 1 5.928830 5.047487 1.023682 0.881343
226 Ce 1 5.853777 5.102931 1.043292 0.750846
227 Ce 1 5.856478 5.099780 1.043742 0.756697
228 Ce 1 5.863782 5.084006 1.052212 0.779776
229 O 2 3.030057 3.481846 -0.511903 -0.451789
230 O 2 3.048196 3.466633 -0.514829 -0.418437
231 O 2 3.062096 3.460904 -0.523000 -0.398809
232 O 2 3.056936 3.464884 -0.521820 -0.407949
233 O 2 3.053862 3.461294 -0.515156 -0.407432
234 O 2 3.019073 3.485506 -0.504579 -0.466433
235 O 2 3.013190 3.491658 -0.504847 -0.478468
236 O 2 3.059323 3.461179 -0.520502 -0.401856
237 Ce 1 5.855418 5.098038 1.046544 0.757381
238 Ce 1 5.941899 5.039061 1.019040 0.902838
239 Ce 1 5.855737 5.103405 1.040858 0.752333
240 Ce 1 5.929041 5.042864 1.028094 0.886177
241 O 2 3.036942 3.476906 -0.513848 -0.439964
242 O 2 3.065952 3.455226 -0.521179 -0.389274
243 O 2 3.160627 3.370723 -0.531350 -0.210096
244 O 2 3.163827 3.365824 -0.529651 -0.201997
245 O 2 3.109602 3.404278 -0.513881 -0.294676
246 O 2 3.127282 3.388483 -0.515765 -0.261200
247 O 2 3.071400 3.451333 -0.522733 -0.379933
248 O 2 3.045969 3.467274 -0.513243 -0.421304
249 Ce 1 5.159267 5.778566 1.062166 -0.619299
250 Ce 1 5.931410 5.043390 1.025200 0.888020
251 Ce 1 5.853071 5.100592 1.046336 0.752479
252 Ce 1 5.939714 5.037251 1.023035 0.902463
253 O 2 3.071956 3.451743 -0.523699 -0.379787
254 O 2 3.066718 3.455742 -0.522459 -0.389024
255 O 2 3.036620 3.473736 -0.510356 -0.437116
256 O 2 3.076525 3.448290 -0.524814 -0.371765
257 O 2 3.187472 3.342407 -0.529878 -0.154935
258 O 2 3.042900 3.469164 -0.512064 -0.426265
259 O 2 3.022715 3.483555 -0.506270 -0.460840
260 O 2 3.070761 3.451821 -0.522581 -0.381060
261 Ce 1 5.846506 5.100608 1.052886 0.745898
262 Ce 1 5.848923 5.102969 1.048109 0.745954
263 Ce 1 5.934761 5.043032 1.022206 0.891729
264 Ce 1 5.944419 5.031540 1.024042 0.912879
265 O 2 3.045813 3.467834 -0.513647 -0.422021
266 O 2 3.075062 3.449971 -0.525033 -0.374909
267 O 2 3.029253 3.477568 -0.506821 -0.448315
268 O 2 3.152398 3.374296 -0.526694 -0.221897
269 O 2 3.086168 3.440254 -0.526422 -0.354085
270 O 2 3.057754 3.461962 -0.519715 -0.404208
271 O 2 3.039717 3.472780 -0.512496 -0.433063
272 O 2 3.062773 3.458165 -0.520938 -0.395391
273 Ce 1 5.851879 5.103404 1.044716 0.748475
274 Ce 1 5.858767 5.097076 1.044157 0.761691
275 Ce 1 5.926657 5.046009 1.027334 0.880648
276 Ce 1 5.937987 5.038516 1.023497 0.899470
277 O 2 3.032220 3.477525 -0.509745 -0.445304
278 O 2 3.020178 3.488200 -0.508378 -0.468021
279 O 2 3.074233 3.450097 -0.524330 -0.375864
280 O 2 3.067923 3.452271 -0.520194 -0.384348
281 O 2 3.093505 3.439089 -0.532594 -0.345585
282 O 2 3.058432 3.460443 -0.518875 -0.402010
283 O 2 3.068538 3.456225 -0.524763 -0.387687
284 O 2 3.029543 3.480358 -0.509900 -0.450815
285 Ce 1 5.847926 5.095158 1.056916 0.752768
286 Ce 1 5.850275 5.100080 1.049645 0.750195
287 Ce 1 5.858826 5.096140 1.045034 0.762686
288 Ce 1 5.933150 5.044773 1.022077 0.888377
289 O 2 3.034537 3.475610 -0.510147 -0.441074
290 O 2 3.078647 3.445291 -0.523938 -0.366644
291 O 2 3.155544 3.371836 -0.527379 -0.216292
292 O 2 3.036460 3.473784 -0.510243 -0.437324
293 O 2 3.084802 3.442763 -0.527565 -0.357961
294 O 2 3.069623 3.454355 -0.523979 -0.384732
295 O 2 3.058780 3.461706 -0.520487 -0.402926
296 O 2 3.037911 3.475121 -0.513031 -0.437210
297 Ce 1 5.848235 5.101685 1.050080 0.746551
298 Ce 1 5.852041 5.097259 1.050700 0.754782
299 Ce 1 5.852336 5.100757 1.046907 0.751578
300 Ce 1 5.933724 5.041630 1.024646 0.892094
301 O 2 3.018661 3.489267 -0.507928 -0.470606
302 O 2 3.063317 3.456527 -0.519844 -0.393210
303 O 2 3.028429 3.478467 -0.506896 -0.450037
304 O 2 3.076197 3.448620 -0.524817 -0.372422
305 O 2 3.038792 3.473691 -0.512483 -0.434900
306 O 2 3.098644 3.417566 -0.516211 -0.318922
307 O 2 3.070583 3.454007 -0.524590 -0.383424
308 O 2 3.066585 3.458006 -0.524591 -0.391421
309 Ce 1 5.928808 5.048147 1.023045 0.880661
310 Ce 1 5.934319 5.044674 1.021007 0.889645
311 Ce 1 5.857880 5.097733 1.044388 0.760147
312 Ce 1 5.926813 5.041548 1.031638 0.885265
313 O 2 3.104227 3.410405 -0.514633 -0.306178
314 O 2 3.159106 3.371289 -0.530394 -0.212183
315 O 2 3.072945 3.450554 -0.523500 -0.377609
316 O 2 3.074204 3.448534 -0.522738 -0.374330
317 O 2 3.038786 3.471525 -0.510311 -0.432739
318 O 2 3.076605 3.449121 -0.525727 -0.372516
319 O 2 3.171139 3.357223 -0.528362 -0.186083
320 O 2 3.166661 3.363202 -0.529863 -0.196540
321 Ce 1 5.928098 5.042537 1.029364 0.885561
322 Ce 1 5.851970 5.101494 1.046536 0.750475
323 Ce 1 5.843559 5.109725 1.046716 0.733834
# Total charge and spin 1294.000000 1292.000000 -0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.729 5.930 0.799 -0.659
2 O 2 6.000 2.718 2.944 -0.226 0.338
3 O 2 6.000 2.630 3.032 -0.402 0.338
4 O 2 6.000 2.719 2.945 -0.227 0.336
5 O 2 6.000 2.676 2.995 -0.319 0.328
6 O 2 6.000 2.632 3.029 -0.398 0.339
7 O 2 6.000 2.758 2.915 -0.158 0.327
8 O 2 6.000 2.679 2.994 -0.315 0.327
9 O 2 6.000 2.770 2.909 -0.138 0.321
10 Ce 1 12.000 6.658 6.001 0.657 -0.659
11 Ce 1 12.000 6.736 5.935 0.801 -0.671
12 Ce 1 12.000 6.661 5.994 0.667 -0.655
13 Ce 1 12.000 6.725 5.933 0.793 -0.658
14 O 2 6.000 2.672 2.996 -0.324 0.333
15 O 2 6.000 2.661 3.007 -0.346 0.332
16 O 2 6.000 2.673 3.000 -0.327 0.327
17 O 2 6.000 2.667 3.003 -0.336 0.330
18 O 2 6.000 2.608 3.047 -0.439 0.344
19 O 2 6.000 2.687 2.981 -0.294 0.332
20 O 2 6.000 2.647 3.015 -0.368 0.337
21 O 2 6.000 2.662 3.003 -0.340 0.335
22 Ce 1 12.000 6.733 5.946 0.787 -0.679
23 Ce 1 12.000 6.731 5.949 0.782 -0.680
24 Ce 1 12.000 6.725 5.953 0.772 -0.678
25 Ce 1 12.000 6.727 5.931 0.796 -0.658
26 O 2 6.000 2.755 2.918 -0.163 0.327
27 O 2 6.000 2.840 2.834 0.006 0.326
28 O 2 6.000 2.665 3.006 -0.341 0.330
29 O 2 6.000 2.702 2.965 -0.263 0.334
30 O 2 6.000 2.738 2.935 -0.198 0.327
31 O 2 6.000 2.669 3.001 -0.332 0.331
32 O 2 6.000 2.791 2.876 -0.085 0.333
33 O 2 6.000 2.712 2.953 -0.240 0.335
34 Ce 1 12.000 6.662 6.002 0.660 -0.663
35 Ce 1 12.000 5.984 6.663 -0.680 -0.647
36 Ce 1 12.000 6.654 6.006 0.648 -0.659
37 Ce 1 12.000 6.654 5.988 0.667 -0.642
38 O 2 6.000 2.709 2.953 -0.245 0.338
39 O 2 6.000 2.737 2.934 -0.197 0.328
40 O 2 6.000 2.770 2.907 -0.137 0.323
41 O 2 6.000 2.746 2.958 -0.212 0.295
42 O 2 6.000 2.728 2.940 -0.212 0.332
43 O 2 6.000 2.708 2.951 -0.243 0.341
44 O 2 6.000 2.676 2.993 -0.317 0.331
45 O 2 6.000 2.674 3.000 -0.326 0.326
46 Ce 1 12.000 5.987 6.661 -0.674 -0.648
47 Ce 1 12.000 6.653 5.993 0.660 -0.647
48 Ce 1 12.000 6.733 5.846 0.888 -0.579
49 Ce 1 12.000 6.732 5.939 0.793 -0.671
50 O 2 6.000 2.621 3.033 -0.412 0.347
51 O 2 6.000 2.675 2.996 -0.321 0.329
52 O 2 6.000 2.671 2.999 -0.328 0.330
53 O 2 6.000 2.667 3.003 -0.336 0.330
54 O 2 6.000 2.652 3.014 -0.362 0.334
55 O 2 6.000 2.675 2.997 -0.322 0.329
56 O 2 6.000 2.750 2.922 -0.172 0.328
57 O 2 6.000 2.665 3.007 -0.342 0.328
58 Ce 1 12.000 6.658 6.004 0.654 -0.662
59 Ce 1 12.000 6.663 5.996 0.667 -0.659
60 Ce 1 12.000 6.659 5.997 0.662 -0.656
61 Ce 1 12.000 6.740 5.930 0.810 -0.669
62 O 2 6.000 2.716 2.950 -0.233 0.334
63 O 2 6.000 2.705 2.999 -0.294 0.296
64 O 2 6.000 2.786 2.925 -0.139 0.289
65 O 2 6.000 2.679 3.017 -0.338 0.304
66 O 2 6.000 2.795 2.882 -0.086 0.323
67 O 2 6.000 2.640 3.019 -0.379 0.341
68 O 2 6.000 2.750 2.919 -0.168 0.331
69 Ce 1 12.000 6.712 5.867 0.845 -0.579
70 Ce 1 12.000 6.706 5.882 0.823 -0.588
71 Ce 1 12.000 6.731 5.936 0.795 -0.667
72 Ce 1 12.000 6.660 5.973 0.687 -0.633
73 O 2 6.000 2.647 3.017 -0.370 0.336
74 O 2 6.000 2.706 2.958 -0.252 0.336
75 O 2 6.000 2.677 2.994 -0.317 0.329
76 O 2 6.000 2.729 2.940 -0.211 0.331
77 O 2 6.000 2.710 2.958 -0.248 0.332
78 O 2 6.000 2.679 2.992 -0.313 0.329
79 O 2 6.000 2.753 2.925 -0.172 0.322
80 O 2 6.000 2.749 2.925 -0.175 0.326
81 Ce 1 12.000 6.731 5.945 0.786 -0.676
82 Ce 1 12.000 6.000 6.660 -0.661 -0.660
83 Ce 1 12.000 6.734 5.937 0.798 -0.671
84 Ce 1 12.000 5.970 6.665 -0.695 -0.636
85 O 2 6.000 2.778 2.895 -0.117 0.327
86 O 2 6.000 2.609 3.047 -0.438 0.344
87 O 2 6.000 2.741 2.931 -0.190 0.328
88 O 2 6.000 2.742 2.929 -0.187 0.329
89 O 2 6.000 2.728 2.947 -0.219 0.325
90 O 2 6.000 2.768 2.908 -0.140 0.324
91 O 2 6.000 2.666 3.005 -0.338 0.329
92 O 2 6.000 2.684 2.991 -0.307 0.325
93 Ce 1 12.000 5.988 6.665 -0.677 -0.652
94 Ce 1 12.000 6.651 6.010 0.641 -0.661
95 Ce 1 12.000 6.649 6.006 0.644 -0.655
96 Ce 1 12.000 6.723 5.934 0.789 -0.656
97 O 2 6.000 2.693 2.965 -0.272 0.342
98 O 2 6.000 2.674 3.000 -0.326 0.326
99 O 2 6.000 2.714 2.992 -0.278 0.294
100 O 2 6.000 2.646 3.016 -0.370 0.338
101 O 2 6.000 2.659 3.009 -0.350 0.332
102 O 2 6.000 2.686 2.983 -0.297 0.331
103 O 2 6.000 2.674 3.001 -0.327 0.326
104 O 2 6.000 2.653 3.006 -0.353 0.341
105 Ce 1 12.000 6.661 5.987 0.675 -0.648
106 Ce 1 12.000 6.659 6.003 0.657 -0.662
107 Ce 1 12.000 6.651 6.008 0.643 -0.658
108 Ce 1 12.000 6.730 5.924 0.805 -0.654
109 O 2 6.000 2.754 2.916 -0.163 0.330
110 O 2 6.000 2.638 3.022 -0.384 0.340
111 O 2 6.000 2.707 2.957 -0.250 0.336
112 O 2 6.000 2.647 3.014 -0.367 0.338
113 O 2 6.000 2.669 3.004 -0.335 0.327
114 O 2 6.000 2.764 2.914 -0.150 0.322
115 O 2 6.000 2.671 2.996 -0.325 0.333
116 O 2 6.000 2.731 2.942 -0.211 0.327
117 Ce 1 12.000 6.730 5.943 0.787 -0.673
118 Ce 1 12.000 6.738 5.940 0.797 -0.678
119 Ce 1 12.000 6.661 6.001 0.659 -0.662
120 Ce 1 12.000 6.660 5.984 0.676 -0.643
121 O 2 6.000 2.636 3.026 -0.390 0.338
122 O 2 6.000 2.634 3.030 -0.396 0.336
123 O 2 6.000 2.679 2.994 -0.315 0.327
124 O 2 6.000 2.665 3.002 -0.337 0.334
125 O 2 6.000 2.661 3.004 -0.343 0.335
126 O 2 6.000 2.663 3.008 -0.344 0.329
127 O 2 6.000 2.671 3.002 -0.331 0.327
128 O 2 6.000 2.635 3.026 -0.391 0.339
129 Ce 1 12.000 6.661 6.002 0.659 -0.664
130 Ce 1 12.000 6.660 6.001 0.659 -0.662
131 Ce 1 12.000 6.665 6.000 0.665 -0.664
132 Ce 1 12.000 6.727 5.928 0.798 -0.655
133 O 2 6.000 2.666 3.007 -0.341 0.328
134 O 2 6.000 2.675 2.999 -0.324 0.327
135 O 2 6.000 2.650 3.018 -0.368 0.332
136 O 2 6.000 2.640 3.023 -0.383 0.338
137 O 2 6.000 2.652 3.013 -0.360 0.335
138 O 2 6.000 2.628 3.034 -0.407 0.338
139 O 2 6.000 2.661 3.009 -0.348 0.331
140 O 2 6.000 2.638 3.022 -0.384 0.340
141 Ce 1 12.000 6.657 6.009 0.647 -0.666
142 Ce 1 12.000 6.734 5.935 0.798 -0.669
143 Ce 1 12.000 6.732 5.950 0.783 -0.682
144 Ce 1 12.000 6.665 5.972 0.693 -0.636
145 O 2 6.000 2.747 2.927 -0.180 0.326
146 O 2 6.000 2.765 2.911 -0.147 0.324
147 O 2 6.000 2.612 3.044 -0.432 0.344
148 O 2 6.000 2.635 3.027 -0.393 0.338
149 O 2 6.000 2.636 3.024 -0.388 0.340
150 O 2 6.000 2.647 3.019 -0.373 0.334
151 O 2 6.000 2.760 2.907 -0.147 0.333
152 O 2 6.000 2.741 2.933 -0.192 0.325
153 Ce 1 12.000 6.732 5.950 0.782 -0.682
154 Ce 1 12.000 6.732 5.943 0.789 -0.675
155 Ce 1 12.000 6.652 6.002 0.650 -0.653
156 Ce 1 12.000 6.728 5.936 0.792 -0.665
157 O 2 6.000 2.643 3.016 -0.373 0.341
158 O 2 6.000 2.736 2.938 -0.202 0.327
159 O 2 6.000 2.674 2.996 -0.322 0.330
160 O 2 6.000 2.743 2.928 -0.184 0.329
161 O 2 6.000 2.705 2.962 -0.256 0.333
162 O 2 6.000 2.671 2.999 -0.328 0.329
163 O 2 6.000 2.762 2.911 -0.149 0.327
164 O 2 6.000 2.648 3.017 -0.369 0.335
165 Ce 1 12.000 6.657 6.006 0.651 -0.663
166 Ce 1 12.000 5.997 6.660 -0.663 -0.657
167 Ce 1 12.000 6.647 6.013 0.634 -0.659
168 Ce 1 12.000 6.731 5.936 0.795 -0.667
169 O 2 6.000 2.716 2.949 -0.234 0.335
170 O 2 6.000 2.708 2.997 -0.289 0.294
171 O 2 6.000 2.662 3.009 -0.346 0.329
172 O 2 6.000 2.680 2.991 -0.311 0.329
173 O 2 6.000 2.649 3.019 -0.370 0.333
174 O 2 6.000 2.658 3.006 -0.348 0.337
175 O 2 6.000 2.679 2.989 -0.310 0.333
176 O 2 6.000 2.634 3.016 -0.381 0.350
177 Ce 1 12.000 6.659 6.008 0.650 -0.667
178 Ce 1 12.000 6.670 5.978 0.692 -0.648
179 Ce 1 12.000 6.655 6.002 0.653 -0.656
180 Ce 1 12.000 6.703 5.885 0.818 -0.588
181 O 2 6.000 2.694 2.962 -0.268 0.344
182 O 2 6.000 2.739 2.933 -0.194 0.329
183 O 2 6.000 2.673 2.998 -0.325 0.329
184 O 2 6.000 2.702 2.959 -0.257 0.338
185 O 2 6.000 2.755 2.919 -0.164 0.326
186 O 2 6.000 2.677 2.997 -0.319 0.326
187 O 2 6.000 2.744 2.930 -0.186 0.326
188 O 2 6.000 2.639 3.023 -0.384 0.338
189 Ce 1 12.000 6.733 5.943 0.789 -0.676
190 Ce 1 12.000 6.002 6.657 -0.654 -0.659
191 Ce 1 12.000 6.653 6.002 0.651 -0.655
192 Ce 1 12.000 6.729 5.929 0.799 -0.658
193 O 2 6.000 2.775 2.893 -0.118 0.331
194 O 2 6.000 2.764 2.912 -0.148 0.324
195 O 2 6.000 2.751 2.922 -0.171 0.326
196 O 2 6.000 2.678 2.990 -0.312 0.332
197 O 2 6.000 2.658 3.001 -0.344 0.341
198 O 2 6.000 2.743 2.928 -0.185 0.329
199 O 2 6.000 2.745 2.931 -0.186 0.324
200 O 2 6.000 2.841 2.834 0.007 0.325
201 Ce 1 12.000 6.665 5.995 0.670 -0.659
202 Ce 1 12.000 6.667 5.995 0.672 -0.661
203 Ce 1 12.000 6.655 6.001 0.653 -0.656
204 Ce 1 12.000 6.668 5.963 0.705 -0.632
205 O 2 6.000 2.681 2.989 -0.308 0.330
206 O 2 6.000 2.673 2.999 -0.326 0.329
207 O 2 6.000 2.747 2.925 -0.178 0.328
208 O 2 6.000 2.763 2.911 -0.148 0.326
209 O 2 6.000 2.743 2.931 -0.188 0.325
210 O 2 6.000 2.760 2.917 -0.157 0.323
211 O 2 6.000 2.680 2.992 -0.312 0.328
212 O 2 6.000 2.644 3.011 -0.367 0.345
213 Ce 1 12.000 5.991 6.661 -0.670 -0.651
214 Ce 1 12.000 6.662 6.005 0.656 -0.667
215 Ce 1 12.000 6.660 5.992 0.668 -0.652
216 Ce 1 12.000 6.736 5.922 0.813 -0.658
217 O 2 6.000 2.663 3.005 -0.343 0.332
218 O 2 6.000 2.670 3.001 -0.330 0.329
219 O 2 6.000 2.669 2.998 -0.330 0.333
220 O 2 6.000 2.668 3.003 -0.335 0.329
221 O 2 6.000 2.627 3.028 -0.401 0.345
222 O 2 6.000 2.664 3.004 -0.340 0.332
223 O 2 6.000 2.646 3.015 -0.369 0.339
224 O 2 6.000 2.672 2.997 -0.325 0.331
225 Ce 1 12.000 6.733 5.946 0.787 -0.680
226 Ce 1 12.000 6.649 6.014 0.635 -0.663
227 Ce 1 12.000 6.660 6.006 0.654 -0.666
228 Ce 1 12.000 6.663 5.978 0.685 -0.641
229 O 2 6.000 2.636 3.027 -0.391 0.337
230 O 2 6.000 2.651 3.012 -0.361 0.336
231 O 2 6.000 2.664 3.009 -0.345 0.327
232 O 2 6.000 2.659 3.013 -0.354 0.328
233 O 2 6.000 2.656 3.008 -0.352 0.336
234 O 2 6.000 2.629 3.031 -0.402 0.340
235 O 2 6.000 2.624 3.037 -0.413 0.339
236 O 2 6.000 2.661 3.009 -0.349 0.330
237 Ce 1 12.000 6.653 6.011 0.642 -0.664
238 Ce 1 12.000 6.735 5.943 0.792 -0.678
239 Ce 1 12.000 6.651 6.018 0.632 -0.669
240 Ce 1 12.000 6.729 5.933 0.795 -0.662
241 O 2 6.000 2.642 3.022 -0.380 0.335
242 O 2 6.000 2.665 3.003 -0.337 0.332
243 O 2 6.000 2.747 2.931 -0.183 0.322
244 O 2 6.000 2.750 2.925 -0.175 0.325
245 O 2 6.000 2.705 2.958 -0.253 0.338
246 O 2 6.000 2.720 2.945 -0.225 0.335
247 O 2 6.000 2.671 2.999 -0.329 0.330
248 O 2 6.000 2.650 3.013 -0.363 0.337
249 Ce 1 12.000 5.994 6.662 -0.668 -0.656
250 Ce 1 12.000 6.732 5.942 0.790 -0.674
251 Ce 1 12.000 6.657 6.007 0.649 -0.664
252 Ce 1 12.000 6.731 5.939 0.792 -0.669
253 O 2 6.000 2.671 3.000 -0.328 0.329
254 O 2 6.000 2.668 3.004 -0.336 0.328
255 O 2 6.000 2.642 3.019 -0.377 0.338
256 O 2 6.000 2.674 2.996 -0.321 0.330
257 O 2 6.000 2.769 2.904 -0.135 0.327
258 O 2 6.000 2.647 3.015 -0.368 0.337
259 O 2 6.000 2.631 3.029 -0.398 0.339
260 O 2 6.000 2.671 3.000 -0.330 0.329
261 Ce 1 12.000 6.655 6.000 0.655 -0.655
262 Ce 1 12.000 6.655 6.009 0.646 -0.664
263 Ce 1 12.000 6.729 5.946 0.783 -0.675
264 Ce 1 12.000 6.734 5.929 0.805 -0.664
265 O 2 6.000 2.650 3.014 -0.364 0.336
266 O 2 6.000 2.673 2.999 -0.325 0.328
267 O 2 6.000 2.636 3.023 -0.387 0.341
268 O 2 6.000 2.740 2.932 -0.192 0.328
269 O 2 6.000 2.681 2.988 -0.306 0.331
270 O 2 6.000 2.660 3.009 -0.349 0.331
271 O 2 6.000 2.646 3.019 -0.373 0.335
272 O 2 6.000 2.663 3.006 -0.343 0.331
273 Ce 1 12.000 6.653 6.007 0.646 -0.661
274 Ce 1 12.000 6.662 6.003 0.659 -0.665
275 Ce 1 12.000 6.730 5.944 0.786 -0.674
276 Ce 1 12.000 6.731 5.937 0.793 -0.668
277 O 2 6.000 2.639 3.023 -0.385 0.338
278 O 2 6.000 2.630 3.034 -0.404 0.335
279 O 2 6.000 2.674 2.998 -0.325 0.328
280 O 2 6.000 2.667 3.000 -0.333 0.332
281 O 2 6.000 2.688 2.987 -0.299 0.324
282 O 2 6.000 2.660 3.008 -0.348 0.332
283 O 2 6.000 2.668 3.004 -0.336 0.328
284 O 2 6.000 2.638 3.027 -0.389 0.336
285 Ce 1 12.000 6.656 5.999 0.656 -0.655
286 Ce 1 12.000 6.656 6.005 0.652 -0.661
287 Ce 1 12.000 6.656 6.005 0.651 -0.661
288 Ce 1 12.000 6.729 5.941 0.788 -0.670
289 O 2 6.000 2.641 3.022 -0.381 0.338
290 O 2 6.000 2.676 2.993 -0.317 0.330
291 O 2 6.000 2.742 2.930 -0.188 0.327
292 O 2 6.000 2.642 3.020 -0.378 0.339
293 O 2 6.000 2.681 2.991 -0.310 0.328
294 O 2 6.000 2.668 3.002 -0.334 0.330
295 O 2 6.000 2.661 3.009 -0.348 0.330
296 O 2 6.000 2.644 3.022 -0.378 0.335
297 Ce 1 12.000 6.659 5.998 0.661 -0.656
298 Ce 1 12.000 6.656 6.009 0.647 -0.665
299 Ce 1 12.000 6.656 6.005 0.652 -0.661
300 Ce 1 12.000 6.728 5.935 0.793 -0.663
301 O 2 6.000 2.627 3.034 -0.407 0.338
302 O 2 6.000 2.665 3.004 -0.340 0.331
303 O 2 6.000 2.636 3.023 -0.388 0.341
304 O 2 6.000 2.676 2.997 -0.322 0.327
305 O 2 6.000 2.646 3.021 -0.375 0.333
306 O 2 6.000 2.696 2.970 -0.274 0.334
307 O 2 6.000 2.669 3.002 -0.333 0.329
308 O 2 6.000 2.667 3.006 -0.339 0.327
309 Ce 1 12.000 6.731 5.947 0.784 -0.678
310 Ce 1 12.000 6.730 5.951 0.779 -0.682
311 Ce 1 12.000 6.662 6.003 0.659 -0.665
312 Ce 1 12.000 6.730 5.924 0.806 -0.654
313 O 2 6.000 2.699 2.962 -0.263 0.338
314 O 2 6.000 2.745 2.930 -0.185 0.325
315 O 2 6.000 2.672 2.999 -0.327 0.330
316 O 2 6.000 2.673 2.996 -0.323 0.331
317 O 2 6.000 2.644 3.017 -0.373 0.340
318 O 2 6.000 2.675 2.997 -0.322 0.327
319 O 2 6.000 2.756 2.917 -0.162 0.327
320 O 2 6.000 2.752 2.923 -0.171 0.326
321 Ce 1 12.000 6.729 5.942 0.787 -0.671
322 Ce 1 12.000 6.661 5.998 0.663 -0.659
323 Ce 1 12.000 6.647 6.018 0.628 -0.665
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7650.155282496016298
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -7650.1552824960
Internal Pressure [bar] = 655.2129139745
Real energy change = -0.0031931557
Predicted change in energy = -0.0039529966
Scaling factor = 0.0000000000
Step size = 0.0465796275
Trust radius = 1.8897261329
Decrease in energy = YES
Used time = 421.463
Convergence check :
Max. step size = 0.0465796275
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0044033225
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0100002125
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0014237502
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 654.1996639745
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 7
--------------------------
CELL| Volume [angstrom^3]: 4766.221189
CELL| Vector a [angstrom]: 16.834 0.000 0.000 |a| = 16.834406
CELL| Vector b [angstrom]: -0.013 16.818 0.000 |b| = 16.817910
CELL| Vector c [angstrom]: 0.020 0.021 16.835 |c| = 16.834691
CELL| Angle (b,c), alpha [degree]: 89.927493
CELL| Angle (a,c), beta [degree]: 89.932196
CELL| Angle (a,b), gamma [degree]: 90.044314
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1948316 cutoff [a.u.] 250.00
count for grid 2: 1173968 cutoff [a.u.] 83.33
count for grid 3: 897807 cutoff [a.u.] 27.78
count for grid 4: 573894 cutoff [a.u.] 9.26
total gridlevel count : 4593985
PW_GRID| Information for grid number 29
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.2327E-02 Volume (a.u.^3) 32164.0553
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 600.0 600 600
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 30
PW_GRID| Number of the reference grid 29
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1307E-01 Volume (a.u.^3) 32164.0553
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 31
PW_GRID| Number of the reference grid 29
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7624E-01 Volume (a.u.^3) 32164.0553
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 32
PW_GRID| Number of the reference grid 29
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3530 Volume (a.u.^3) 32164.0553
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 29
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 30
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 31
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 32
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 14.9 0.00006202 -7650.1248518489 -7.65E+03
2 OT DIIS 0.80E-01 25.8 0.00004078 -7650.1295109368 -4.66E-03
3 OT DIIS 0.80E-01 25.8 0.00003067 -7650.1330834047 -3.57E-03
4 OT DIIS 0.80E-01 25.7 0.00002444 -7650.1369876684 -3.90E-03
5 OT DIIS 0.80E-01 25.8 0.00001982 -7650.1410297701 -4.04E-03
6 OT DIIS 0.80E-01 25.8 0.00001672 -7650.1442614901 -3.23E-03
7 OT DIIS 0.80E-01 25.8 0.00001392 -7650.1475410670 -3.28E-03
8 OT DIIS 0.80E-01 26.1 0.00001219 -7650.1498311088 -2.29E-03
9 OT DIIS 0.80E-01 26.0 0.00001140 -7650.1510079226 -1.18E-03
10 OT DIIS 0.80E-01 26.0 0.00001056 -7650.1526180630 -1.61E-03
11 OT DIIS 0.80E-01 26.1 0.00000984 -7650.1542206264 -1.60E-03
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -2585.9999999996 0.0000000004
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000004
Total charge density g-space grids: 0.0000000004
Overlap energy of the core charge distribution: 0.00000000003783
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4493.57263055746444
Hartree energy: 6464.51191244611618
Exchange-correlation energy: -1320.47147526587833
Total energy: -7650.15422062636935
outer SCF iter = 1 RMS gradient = 0.98E-05 energy = -7650.1542206264
outer SCF loop converged in 1 iterations or 11 steps
Integrated absolute spin density : 160.6364154552
Ideal and single determinant S**2 : 2.000000 67.690649
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_7.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_7.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.924207 5.051376 1.024417 0.872831
2 O 2 3.133242 3.382700 -0.515942 -0.249458
3 O 2 3.021657 3.483613 -0.505270 -0.461956
4 O 2 3.128711 3.387644 -0.516355 -0.258933
5 O 2 3.077825 3.446690 -0.524515 -0.368865
6 O 2 3.026990 3.479850 -0.506840 -0.452859
7 O 2 3.173947 3.355333 -0.529279 -0.181386
8 O 2 3.080872 3.443105 -0.523977 -0.362233
9 O 2 3.186516 3.346692 -0.533208 -0.160176
10 Ce 1 5.842587 5.109030 1.048383 0.733558
11 Ce 1 5.930994 5.045794 1.023213 0.885200
12 Ce 1 5.839098 5.109377 1.051525 0.729721
13 Ce 1 5.923111 5.049002 1.027887 0.874109
14 O 2 3.080890 3.441647 -0.522537 -0.360757
15 O 2 3.058319 3.460481 -0.518799 -0.402162
16 O 2 3.074036 3.449816 -0.523853 -0.375780
17 O 2 3.064743 3.453885 -0.518628 -0.389142
18 O 2 2.996553 3.500093 -0.496646 -0.503540
19 O 2 3.094333 3.430522 -0.524855 -0.336190
20 O 2 3.043706 3.468108 -0.511814 -0.424402
21 O 2 3.061215 3.455480 -0.516695 -0.394265
22 Ce 1 5.936254 5.043511 1.020235 0.892743
23 Ce 1 5.936277 5.045336 1.018386 0.890941
24 Ce 1 5.922231 5.054777 1.022992 0.867454
25 Ce 1 5.927922 5.047596 1.024481 0.880326
26 O 2 3.180714 3.351816 -0.532530 -0.171102
27 O 2 3.257970 3.269985 -0.527954 -0.012015
28 O 2 3.068131 3.454884 -0.523015 -0.386754
29 O 2 3.114877 3.401612 -0.516489 -0.286735
30 O 2 3.150932 3.379138 -0.530070 -0.228206
31 O 2 3.071323 3.449436 -0.520759 -0.378114
32 O 2 3.207209 3.313208 -0.520417 -0.105999
33 O 2 3.117233 3.398257 -0.515490 -0.281024
34 Ce 1 5.850421 5.102157 1.047421 0.748264
35 Ce 1 5.150134 5.781638 1.068228 -0.631504
36 Ce 1 5.844782 5.110592 1.044625 0.734190
37 Ce 1 5.842858 5.106085 1.051057 0.736772
38 O 2 3.119153 3.401318 -0.520471 -0.282164
39 O 2 3.146051 3.379852 -0.525903 -0.233801
40 O 2 3.191275 3.338789 -0.530063 -0.147514
41 O 2 3.157358 3.400488 -0.557846 -0.243129
42 O 2 3.148585 3.378478 -0.527063 -0.229893
43 O 2 3.111320 3.397751 -0.509071 -0.286430
44 O 2 3.082156 3.441577 -0.523733 -0.359422
45 O 2 3.076267 3.448496 -0.524762 -0.372229
46 Ce 1 5.157422 5.773171 1.069407 -0.615748
47 Ce 1 5.840532 5.099231 1.060238 0.741301
48 Ce 1 5.998669 5.062270 0.939061 0.936399
49 Ce 1 5.941897 5.041524 1.016579 0.900372
50 O 2 3.010121 3.488633 -0.498754 -0.478512
51 O 2 3.083590 3.440873 -0.524463 -0.357283
52 O 2 3.064912 3.452347 -0.517259 -0.387435
53 O 2 3.066645 3.454302 -0.520947 -0.387657
54 O 2 3.054545 3.465332 -0.519877 -0.410786
55 O 2 3.078124 3.445771 -0.523895 -0.367647
56 O 2 3.163051 3.365057 -0.528108 -0.202006
57 O 2 3.066321 3.454853 -0.521173 -0.388532
58 Ce 1 5.846881 5.105354 1.047765 0.741527
59 Ce 1 5.840153 5.103592 1.056256 0.736561
60 Ce 1 5.845554 5.105733 1.048713 0.739821
61 Ce 1 5.931499 5.046638 1.021863 0.884861
62 O 2 3.129676 3.386105 -0.515781 -0.256429
63 O 2 3.109344 3.452007 -0.561351 -0.342663
64 O 2 3.197101 3.372831 -0.569932 -0.175729
65 O 2 3.076917 3.473984 -0.550901 -0.397068
66 O 2 3.218217 3.314026 -0.532242 -0.095809
67 O 2 3.033465 3.472286 -0.505751 -0.438822
68 O 2 3.170959 3.354327 -0.525286 -0.183368
69 Ce 1 5.976002 5.080334 0.943664 0.895667
70 Ce 1 5.981198 5.081594 0.937208 0.899604
71 Ce 1 5.923008 5.043291 1.033701 0.879717
72 Ce 1 5.860395 5.080597 1.059008 0.779797
73 O 2 3.044500 3.468856 -0.513355 -0.424356
74 O 2 3.114210 3.399974 -0.514184 -0.285763
75 O 2 3.083322 3.439879 -0.523201 -0.356557
76 O 2 3.130650 3.386040 -0.516689 -0.255390
77 O 2 3.109581 3.406885 -0.516466 -0.297304
78 O 2 3.079877 3.440771 -0.520649 -0.360894
79 O 2 3.166066 3.363231 -0.529297 -0.197166
80 O 2 3.177079 3.355547 -0.532626 -0.178468
81 Ce 1 5.920515 5.054217 1.025268 0.866297
82 Ce 1 5.173654 5.766470 1.059876 -0.592816
83 Ce 1 5.927594 5.040147 1.032259 0.887447
84 Ce 1 5.153863 5.782008 1.064129 -0.628144
85 O 2 3.196606 3.333919 -0.530525 -0.137313
86 O 2 2.992372 3.502908 -0.495280 -0.510537
87 O 2 3.161323 3.364811 -0.526134 -0.203488
88 O 2 3.153512 3.372649 -0.526161 -0.219138
89 O 2 3.142602 3.387540 -0.530142 -0.244938
90 O 2 3.185542 3.345604 -0.531147 -0.160062
91 O 2 3.060343 3.458861 -0.519204 -0.398518
92 O 2 3.089036 3.439797 -0.528833 -0.350761
93 Ce 1 5.155661 5.781741 1.062597 -0.626080
94 Ce 1 5.843139 5.108120 1.048741 0.735019
95 Ce 1 5.830383 5.117136 1.052481 0.713247
96 Ce 1 5.925428 5.049203 1.025369 0.876225
97 O 2 3.099047 3.413348 -0.512395 -0.314301
98 O 2 3.077373 3.446803 -0.524177 -0.369430
99 O 2 3.122638 3.441258 -0.563897 -0.318620
100 O 2 3.043226 3.468184 -0.511410 -0.424958
101 O 2 3.060443 3.459750 -0.520194 -0.399307
102 O 2 3.089993 3.434340 -0.524334 -0.344347
103 O 2 3.079971 3.446747 -0.526718 -0.366776
104 O 2 3.048584 3.458497 -0.507081 -0.409913
105 Ce 1 5.859531 5.085187 1.055282 0.774344
106 Ce 1 5.849225 5.101487 1.049287 0.747738
107 Ce 1 5.845068 5.108276 1.046656 0.736792
108 Ce 1 5.924003 5.048922 1.027075 0.875081
109 O 2 3.172695 3.353598 -0.526293 -0.180903
110 O 2 3.034003 3.474069 -0.508072 -0.440066
111 O 2 3.112136 3.402422 -0.514558 -0.290286
112 O 2 3.046685 3.465025 -0.511710 -0.418339
113 O 2 3.070991 3.453561 -0.524552 -0.382570
114 O 2 3.174859 3.355529 -0.530388 -0.180670
115 O 2 3.074081 3.447299 -0.521379 -0.373218
116 O 2 3.144795 3.383477 -0.528272 -0.238682
117 Ce 1 5.927536 5.049390 1.023074 0.878145
118 Ce 1 5.934636 5.044761 1.020603 0.889874
119 Ce 1 5.846663 5.104068 1.049269 0.742595
120 Ce 1 5.842794 5.106569 1.050637 0.736225
121 O 2 3.031569 3.477372 -0.508941 -0.445804
122 O 2 3.027831 3.481007 -0.508838 -0.453176
123 O 2 3.083610 3.443922 -0.527532 -0.360312
124 O 2 3.072144 3.449051 -0.521195 -0.376907
125 O 2 3.067394 3.451345 -0.518740 -0.383951
126 O 2 3.061967 3.459524 -0.521491 -0.397558
127 O 2 3.074836 3.449812 -0.524648 -0.374977
128 O 2 3.029036 3.479102 -0.508138 -0.450067
129 Ce 1 5.855655 5.099567 1.044778 0.756088
130 Ce 1 5.857380 5.096810 1.045811 0.760570
131 Ce 1 5.858944 5.097359 1.043697 0.761585
132 Ce 1 5.925643 5.046069 1.028288 0.879574
133 O 2 3.066533 3.456788 -0.523321 -0.390255
134 O 2 3.078487 3.447792 -0.526279 -0.369305
135 O 2 3.050635 3.467230 -0.517865 -0.416595
136 O 2 3.038173 3.471784 -0.509957 -0.433612
137 O 2 3.056334 3.459363 -0.515697 -0.403029
138 O 2 3.017645 3.487586 -0.505231 -0.469940
139 O 2 3.057833 3.459321 -0.517154 -0.401488
140 O 2 3.033885 3.474949 -0.508834 -0.441064
141 Ce 1 5.856810 5.103707 1.039483 0.753104
142 Ce 1 5.932337 5.044034 1.023628 0.888303
143 Ce 1 5.935130 5.046032 1.018838 0.889098
144 Ce 1 5.851562 5.088743 1.059695 0.762819
145 O 2 3.163115 3.366151 -0.529266 -0.203036
146 O 2 3.182233 3.348484 -0.530716 -0.166251
147 O 2 2.997063 3.499327 -0.496390 -0.502265
148 O 2 3.025068 3.480935 -0.506003 -0.455867
149 O 2 3.027734 3.477718 -0.505452 -0.449984
150 O 2 3.039831 3.472615 -0.512445 -0.432784
151 O 2 3.181045 3.341589 -0.522634 -0.160545
152 O 2 3.149294 3.377486 -0.526781 -0.228192
153 Ce 1 5.937662 5.045556 1.016782 0.892106
154 Ce 1 5.927442 5.049422 1.023135 0.878020
155 Ce 1 5.846457 5.100494 1.053049 0.745963
156 Ce 1 5.927346 5.049250 1.023404 0.878097
157 O 2 3.039494 3.469576 -0.509070 -0.430082
158 O 2 3.151062 3.375661 -0.526724 -0.224599
159 O 2 3.082306 3.442540 -0.524846 -0.360234
160 O 2 3.153183 3.370977 -0.524160 -0.217794
161 O 2 3.114689 3.402471 -0.517160 -0.287782
162 O 2 3.072575 3.450991 -0.523565 -0.378416
163 O 2 3.177459 3.352037 -0.529496 -0.174577
164 O 2 3.050092 3.465775 -0.515867 -0.415683
165 Ce 1 5.847178 5.104207 1.048616 0.742971
166 Ce 1 5.165425 5.772855 1.061720 -0.607430
167 Ce 1 5.836524 5.116561 1.046915 0.719963
168 Ce 1 5.926978 5.050514 1.022507 0.876464
169 O 2 3.134828 3.390447 -0.525274 -0.255619
170 O 2 3.111194 3.451064 -0.562258 -0.339870
171 O 2 3.064898 3.457752 -0.522651 -0.392854
172 O 2 3.085759 3.440242 -0.526001 -0.354483
173 O 2 3.044423 3.473766 -0.518189 -0.429342
174 O 2 3.058516 3.455849 -0.514365 -0.397334
175 O 2 3.082921 3.438521 -0.521442 -0.355600
176 O 2 3.030714 3.470270 -0.500984 -0.439557
177 Ce 1 5.856868 5.101256 1.041875 0.755612
178 Ce 1 5.860881 5.080790 1.058329 0.780091
179 Ce 1 5.843698 5.107175 1.049127 0.736523
180 Ce 1 5.972664 5.090209 0.937127 0.882454
181 O 2 3.098296 3.411849 -0.510145 -0.313553
182 O 2 3.157333 3.367976 -0.525308 -0.210643
183 O 2 3.070190 3.448641 -0.518831 -0.378451
184 O 2 3.109137 3.402559 -0.511696 -0.293422
185 O 2 3.173025 3.355886 -0.528911 -0.182861
186 O 2 3.082312 3.443700 -0.526012 -0.361388
187 O 2 3.160132 3.366738 -0.526870 -0.206606
188 O 2 3.035514 3.472558 -0.508072 -0.437045
189 Ce 1 5.929583 5.047813 1.022604 0.881770
190 Ce 1 5.174182 5.763803 1.062014 -0.589621
191 Ce 1 5.839278 5.111434 1.049288 0.727844
192 Ce 1 5.914145 5.054314 1.031541 0.859832
193 O 2 3.189910 3.330327 -0.520237 -0.140417
194 O 2 3.181703 3.349549 -0.531252 -0.167847
195 O 2 3.163247 3.365871 -0.529118 -0.202623
196 O 2 3.081702 3.442047 -0.523749 -0.360345
197 O 2 3.057026 3.456609 -0.513635 -0.399583
198 O 2 3.161965 3.365539 -0.527504 -0.203574
199 O 2 3.155919 3.372276 -0.528194 -0.216357
200 O 2 3.260325 3.270075 -0.530401 -0.009750
201 Ce 1 5.855217 5.095886 1.048897 0.759330
202 Ce 1 5.859336 5.093562 1.047102 0.765775
203 Ce 1 5.838977 5.110474 1.050550 0.728503
204 Ce 1 5.858088 5.082485 1.059426 0.775603
205 O 2 3.088094 3.438755 -0.526849 -0.350661
206 O 2 3.076965 3.446777 -0.523742 -0.369812
207 O 2 3.158227 3.365819 -0.524046 -0.207592
208 O 2 3.178208 3.351852 -0.530060 -0.173644
209 O 2 3.165835 3.365055 -0.530890 -0.199220
210 O 2 3.178903 3.354045 -0.532948 -0.175142
211 O 2 3.084640 3.440638 -0.525278 -0.355998
212 O 2 3.040678 3.464085 -0.504763 -0.423406
213 Ce 1 5.163026 5.771128 1.065845 -0.608102
214 Ce 1 5.845860 5.103398 1.050743 0.742462
215 Ce 1 5.834472 5.108223 1.057305 0.726250
216 Ce 1 5.928490 5.044590 1.026920 0.883900
217 O 2 3.069317 3.452097 -0.521414 -0.382779
218 O 2 3.071238 3.450683 -0.521921 -0.379445
219 O 2 3.069949 3.450119 -0.520068 -0.380171
220 O 2 3.071020 3.452628 -0.523649 -0.381608
221 O 2 3.018089 3.484513 -0.502601 -0.466424
222 O 2 3.059757 3.457908 -0.517665 -0.398151
223 O 2 3.040470 3.468114 -0.508585 -0.427644
224 O 2 3.075553 3.447525 -0.523078 -0.371972
225 Ce 1 5.928762 5.047489 1.023749 0.881272
226 Ce 1 5.850644 5.107472 1.041884 0.743172
227 Ce 1 5.851505 5.104486 1.044009 0.747018
228 Ce 1 5.860855 5.090397 1.048749 0.770458
229 O 2 3.030955 3.480136 -0.511091 -0.449181
230 O 2 3.046618 3.466218 -0.512836 -0.419600
231 O 2 3.059338 3.461645 -0.520983 -0.402306
232 O 2 3.054205 3.465627 -0.519832 -0.411422
233 O 2 3.051239 3.462121 -0.513360 -0.410882
234 O 2 3.019909 3.483371 -0.503280 -0.463461
235 O 2 3.021007 3.485250 -0.506257 -0.464243
236 O 2 3.061766 3.459523 -0.521289 -0.397757
237 Ce 1 5.853144 5.102295 1.044561 0.750849
238 Ce 1 5.940669 5.042088 1.017243 0.898582
239 Ce 1 5.851733 5.109011 1.039256 0.742722
240 Ce 1 5.924451 5.049964 1.025585 0.874487
241 O 2 3.038833 3.474776 -0.513609 -0.435942
242 O 2 3.068548 3.451734 -0.520282 -0.383186
243 O 2 3.162782 3.368497 -0.531279 -0.205716
244 O 2 3.167801 3.362712 -0.530513 -0.194911
245 O 2 3.114091 3.399682 -0.513773 -0.285591
246 O 2 3.132242 3.383354 -0.515597 -0.251112
247 O 2 3.073399 3.448683 -0.522082 -0.375284
248 O 2 3.050036 3.463050 -0.513087 -0.413014
249 Ce 1 5.165030 5.774650 1.060320 -0.609620
250 Ce 1 5.929044 5.045847 1.025109 0.883197
251 Ce 1 5.847769 5.106507 1.045724 0.741262
252 Ce 1 5.936063 5.044305 1.019632 0.891758
253 O 2 3.074710 3.448772 -0.523481 -0.374062
254 O 2 3.066962 3.454805 -0.521767 -0.387843
255 O 2 3.038323 3.472007 -0.510330 -0.433683
256 O 2 3.078492 3.445423 -0.523915 -0.366931
257 O 2 3.191982 3.338015 -0.529997 -0.146033
258 O 2 3.040633 3.469092 -0.509725 -0.428459
259 O 2 3.024120 3.482224 -0.506344 -0.458103
260 O 2 3.071259 3.450634 -0.521893 -0.379375
261 Ce 1 5.844401 5.103227 1.052372 0.741175
262 Ce 1 5.845337 5.107037 1.047626 0.738300
263 Ce 1 5.932001 5.046502 1.021498 0.885499
264 Ce 1 5.938741 5.039352 1.021907 0.899389
265 O 2 3.048346 3.465076 -0.513422 -0.416730
266 O 2 3.077968 3.446647 -0.524615 -0.368679
267 O 2 3.031825 3.475363 -0.507188 -0.443539
268 O 2 3.155301 3.370224 -0.525525 -0.214924
269 O 2 3.093670 3.433279 -0.526949 -0.339610
270 O 2 3.052901 3.464340 -0.517242 -0.411439
271 O 2 3.041239 3.470444 -0.511683 -0.429205
272 O 2 3.066112 3.455285 -0.521397 -0.389173
273 Ce 1 5.847514 5.108640 1.043847 0.738874
274 Ce 1 5.851288 5.102327 1.046385 0.748961
275 Ce 1 5.924953 5.049505 1.025542 0.875448
276 Ce 1 5.933209 5.044706 1.022085 0.888503
277 O 2 3.034317 3.475394 -0.509712 -0.441077
278 O 2 3.019926 3.487366 -0.507292 -0.467440
279 O 2 3.075286 3.448228 -0.523513 -0.372942
280 O 2 3.067762 3.451024 -0.518786 -0.383263
281 O 2 3.096514 3.436497 -0.533010 -0.339983
282 O 2 3.060976 3.458244 -0.519219 -0.397268
283 O 2 3.072236 3.452331 -0.524566 -0.380095
284 O 2 3.028918 3.479576 -0.508493 -0.450658
285 Ce 1 5.843082 5.099307 1.057612 0.743775
286 Ce 1 5.844666 5.104640 1.050694 0.740026
287 Ce 1 5.853160 5.101836 1.045004 0.751324
288 Ce 1 5.931091 5.049494 1.019415 0.881597
289 O 2 3.032084 3.476628 -0.508712 -0.444544
290 O 2 3.079072 3.443856 -0.522928 -0.364784
291 O 2 3.152114 3.373946 -0.526060 -0.221833
292 O 2 3.034947 3.473477 -0.508424 -0.438531
293 O 2 3.083394 3.442535 -0.525929 -0.359141
294 O 2 3.072044 3.452060 -0.524104 -0.380016
295 O 2 3.055826 3.462453 -0.518279 -0.406627
296 O 2 3.038028 3.474991 -0.513019 -0.436963
297 Ce 1 5.847352 5.104971 1.047677 0.742381
298 Ce 1 5.848727 5.101514 1.049760 0.747213
299 Ce 1 5.849362 5.104250 1.046388 0.745112
300 Ce 1 5.929760 5.049187 1.021053 0.880572
301 O 2 3.024050 3.484719 -0.508769 -0.460669
302 O 2 3.066634 3.452704 -0.519337 -0.386070
303 O 2 3.033589 3.473698 -0.507287 -0.440109
304 O 2 3.077959 3.446305 -0.524264 -0.368346
305 O 2 3.039998 3.472400 -0.512398 -0.432403
306 O 2 3.096248 3.418858 -0.515106 -0.322610
307 O 2 3.080188 3.446550 -0.526738 -0.366362
308 O 2 3.073713 3.452266 -0.525979 -0.378553
309 Ce 1 5.927556 5.050348 1.022095 0.877208
310 Ce 1 5.931740 5.046372 1.021888 0.885368
311 Ce 1 5.856645 5.098575 1.044780 0.758071
312 Ce 1 5.924237 5.046344 1.029419 0.877892
313 O 2 3.109821 3.404662 -0.514483 -0.294841
314 O 2 3.170369 3.361501 -0.531870 -0.191132
315 O 2 3.076651 3.447532 -0.524183 -0.370881
316 O 2 3.074726 3.447096 -0.521822 -0.372370
317 O 2 3.045254 3.465431 -0.510684 -0.420177
318 O 2 3.073653 3.450020 -0.523673 -0.376367
319 O 2 3.170343 3.357155 -0.527498 -0.186812
320 O 2 3.166120 3.363735 -0.529855 -0.197616
321 Ce 1 5.926480 5.045770 1.027750 0.880710
322 Ce 1 5.847095 5.104928 1.047977 0.742167
323 Ce 1 5.838226 5.114721 1.047053 0.723504
# Total charge and spin 1294.000000 1292.000000 -0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.727 5.940 0.787 -0.667
2 O 2 6.000 2.724 2.938 -0.214 0.338
3 O 2 6.000 2.631 3.029 -0.398 0.339
4 O 2 6.000 2.720 2.943 -0.223 0.337
5 O 2 6.000 2.676 2.995 -0.319 0.329
6 O 2 6.000 2.636 3.026 -0.390 0.339
7 O 2 6.000 2.757 2.915 -0.158 0.329
8 O 2 6.000 2.680 2.993 -0.313 0.328
9 O 2 6.000 2.770 2.909 -0.139 0.321
10 Ce 1 12.000 6.654 6.007 0.647 -0.660
11 Ce 1 12.000 6.735 5.939 0.796 -0.674
12 Ce 1 12.000 6.655 5.999 0.656 -0.654
13 Ce 1 12.000 6.723 5.943 0.780 -0.666
14 O 2 6.000 2.678 2.990 -0.312 0.332
15 O 2 6.000 2.660 3.008 -0.348 0.332
16 O 2 6.000 2.673 2.999 -0.325 0.328
17 O 2 6.000 2.667 3.002 -0.335 0.331
18 O 2 6.000 2.611 3.045 -0.434 0.344
19 O 2 6.000 2.688 2.978 -0.290 0.333
20 O 2 6.000 2.648 3.014 -0.366 0.338
21 O 2 6.000 2.661 3.002 -0.341 0.337
22 Ce 1 12.000 6.732 5.949 0.783 -0.680
23 Ce 1 12.000 6.731 5.951 0.779 -0.682
24 Ce 1 12.000 6.722 5.953 0.769 -0.675
25 Ce 1 12.000 6.726 5.940 0.786 -0.666
26 O 2 6.000 2.761 2.910 -0.149 0.328
27 O 2 6.000 2.830 2.843 -0.012 0.327
28 O 2 6.000 2.668 3.003 -0.334 0.329
29 O 2 6.000 2.709 2.957 -0.248 0.334
30 O 2 6.000 2.737 2.935 -0.197 0.328
31 O 2 6.000 2.671 2.998 -0.327 0.332
32 O 2 6.000 2.788 2.878 -0.090 0.333
33 O 2 6.000 2.711 2.952 -0.241 0.337
34 Ce 1 12.000 6.654 6.007 0.647 -0.662
35 Ce 1 12.000 5.986 6.661 -0.676 -0.647
36 Ce 1 12.000 6.652 6.010 0.642 -0.661
37 Ce 1 12.000 6.653 5.997 0.656 -0.650
38 O 2 6.000 2.707 2.952 -0.244 0.341
39 O 2 6.000 2.733 2.936 -0.202 0.331
40 O 2 6.000 2.773 2.903 -0.129 0.324
41 O 2 6.000 2.747 2.959 -0.211 0.294
42 O 2 6.000 2.736 2.933 -0.198 0.331
43 O 2 6.000 2.706 2.952 -0.246 0.342
44 O 2 6.000 2.678 2.990 -0.312 0.332
45 O 2 6.000 2.676 2.998 -0.322 0.327
46 Ce 1 12.000 5.989 6.659 -0.670 -0.648
47 Ce 1 12.000 6.651 5.992 0.659 -0.643
48 Ce 1 12.000 6.732 5.856 0.876 -0.589
49 Ce 1 12.000 6.733 5.945 0.787 -0.678
50 O 2 6.000 2.620 3.032 -0.412 0.347
51 O 2 6.000 2.681 2.990 -0.309 0.329
52 O 2 6.000 2.667 3.000 -0.333 0.334
53 O 2 6.000 2.667 3.001 -0.334 0.332
54 O 2 6.000 2.656 3.011 -0.354 0.333
55 O 2 6.000 2.676 2.995 -0.319 0.329
56 O 2 6.000 2.747 2.923 -0.176 0.329
57 O 2 6.000 2.668 3.004 -0.336 0.328
58 Ce 1 12.000 6.652 6.008 0.644 -0.660
59 Ce 1 12.000 6.659 5.997 0.662 -0.656
60 Ce 1 12.000 6.655 6.000 0.655 -0.655
61 Ce 1 12.000 6.735 5.935 0.799 -0.670
62 O 2 6.000 2.722 2.942 -0.220 0.335
63 O 2 6.000 2.703 3.001 -0.298 0.296
64 O 2 6.000 2.778 2.931 -0.154 0.291
65 O 2 6.000 2.677 3.021 -0.344 0.303
66 O 2 6.000 2.795 2.880 -0.085 0.325
67 O 2 6.000 2.640 3.018 -0.378 0.342
68 O 2 6.000 2.754 2.913 -0.159 0.333
69 Ce 1 12.000 6.707 5.883 0.824 -0.590
70 Ce 1 12.000 6.704 5.898 0.807 -0.602
71 Ce 1 12.000 6.727 5.937 0.791 -0.664
72 Ce 1 12.000 6.658 5.978 0.680 -0.637
73 O 2 6.000 2.649 3.015 -0.366 0.336
74 O 2 6.000 2.709 2.955 -0.246 0.335
75 O 2 6.000 2.681 2.989 -0.308 0.329
76 O 2 6.000 2.724 2.943 -0.219 0.333
77 O 2 6.000 2.705 2.961 -0.256 0.335
78 O 2 6.000 2.678 2.990 -0.312 0.331
79 O 2 6.000 2.752 2.924 -0.171 0.324
80 O 2 6.000 2.759 2.915 -0.156 0.327
81 Ce 1 12.000 6.730 5.944 0.786 -0.674
82 Ce 1 12.000 6.005 6.659 -0.654 -0.664
83 Ce 1 12.000 6.729 5.934 0.795 -0.663
84 Ce 1 12.000 5.981 6.664 -0.683 -0.645
85 O 2 6.000 2.775 2.895 -0.120 0.329
86 O 2 6.000 2.607 3.047 -0.441 0.346
87 O 2 6.000 2.748 2.924 -0.177 0.328
88 O 2 6.000 2.740 2.930 -0.191 0.330
89 O 2 6.000 2.731 2.943 -0.212 0.326
90 O 2 6.000 2.768 2.908 -0.140 0.324
91 O 2 6.000 2.663 3.007 -0.344 0.330
92 O 2 6.000 2.686 2.989 -0.303 0.325
93 Ce 1 12.000 5.992 6.663 -0.671 -0.655
94 Ce 1 12.000 6.648 6.013 0.635 -0.662
95 Ce 1 12.000 6.647 6.007 0.640 -0.654
96 Ce 1 12.000 6.721 5.945 0.776 -0.666
97 O 2 6.000 2.694 2.963 -0.269 0.343
98 O 2 6.000 2.678 2.996 -0.318 0.326
99 O 2 6.000 2.715 2.992 -0.276 0.293
100 O 2 6.000 2.647 3.014 -0.367 0.339
101 O 2 6.000 2.662 3.006 -0.344 0.333
102 O 2 6.000 2.684 2.982 -0.299 0.334
103 O 2 6.000 2.679 2.996 -0.317 0.325
104 O 2 6.000 2.652 3.004 -0.352 0.344
105 Ce 1 12.000 6.660 5.985 0.674 -0.645
106 Ce 1 12.000 6.656 6.005 0.651 -0.660
107 Ce 1 12.000 6.650 6.009 0.640 -0.659
108 Ce 1 12.000 6.728 5.933 0.795 -0.661
109 O 2 6.000 2.756 2.912 -0.157 0.332
110 O 2 6.000 2.640 3.020 -0.380 0.340
111 O 2 6.000 2.707 2.957 -0.250 0.336
112 O 2 6.000 2.651 3.011 -0.360 0.337
113 O 2 6.000 2.670 3.002 -0.331 0.328
114 O 2 6.000 2.759 2.917 -0.158 0.324
115 O 2 6.000 2.672 2.995 -0.323 0.333
116 O 2 6.000 2.732 2.939 -0.207 0.328
117 Ce 1 12.000 6.728 5.945 0.783 -0.672
118 Ce 1 12.000 6.735 5.943 0.792 -0.678
119 Ce 1 12.000 6.653 6.008 0.645 -0.660
120 Ce 1 12.000 6.654 5.994 0.660 -0.649
121 O 2 6.000 2.638 3.023 -0.385 0.339
122 O 2 6.000 2.636 3.027 -0.391 0.337
123 O 2 6.000 2.680 2.993 -0.313 0.326
124 O 2 6.000 2.670 2.996 -0.327 0.334
125 O 2 6.000 2.666 2.998 -0.332 0.335
126 O 2 6.000 2.663 3.007 -0.344 0.330
127 O 2 6.000 2.674 2.999 -0.325 0.328
128 O 2 6.000 2.637 3.025 -0.388 0.339
129 Ce 1 12.000 6.654 6.010 0.643 -0.664
130 Ce 1 12.000 6.657 6.006 0.651 -0.662
131 Ce 1 12.000 6.661 6.001 0.659 -0.662
132 Ce 1 12.000 6.725 5.938 0.787 -0.663
133 O 2 6.000 2.667 3.006 -0.338 0.327
134 O 2 6.000 2.677 2.996 -0.320 0.327
135 O 2 6.000 2.654 3.014 -0.361 0.332
136 O 2 6.000 2.644 3.017 -0.373 0.338
137 O 2 6.000 2.658 3.006 -0.348 0.336
138 O 2 6.000 2.628 3.033 -0.405 0.339
139 O 2 6.000 2.661 3.007 -0.346 0.332
140 O 2 6.000 2.640 3.020 -0.380 0.340
141 Ce 1 12.000 6.650 6.015 0.635 -0.664
142 Ce 1 12.000 6.730 5.942 0.788 -0.672
143 Ce 1 12.000 6.730 5.953 0.776 -0.683
144 Ce 1 12.000 6.659 5.979 0.680 -0.637
145 O 2 6.000 2.748 2.924 -0.176 0.329
146 O 2 6.000 2.765 2.909 -0.144 0.325
147 O 2 6.000 2.612 3.044 -0.433 0.344
148 O 2 6.000 2.634 3.027 -0.393 0.338
149 O 2 6.000 2.636 3.023 -0.387 0.342
150 O 2 6.000 2.646 3.019 -0.373 0.335
151 O 2 6.000 2.763 2.902 -0.139 0.335
152 O 2 6.000 2.738 2.935 -0.197 0.327
153 Ce 1 12.000 6.730 5.954 0.776 -0.685
154 Ce 1 12.000 6.731 5.945 0.786 -0.676
155 Ce 1 12.000 6.649 6.004 0.646 -0.653
156 Ce 1 12.000 6.726 5.944 0.782 -0.670
157 O 2 6.000 2.644 3.014 -0.371 0.342
158 O 2 6.000 2.739 2.934 -0.195 0.327
159 O 2 6.000 2.679 2.990 -0.312 0.331
160 O 2 6.000 2.741 2.930 -0.189 0.330
161 O 2 6.000 2.709 2.956 -0.247 0.335
162 O 2 6.000 2.671 2.999 -0.328 0.329
163 O 2 6.000 2.760 2.911 -0.151 0.329
164 O 2 6.000 2.653 3.013 -0.359 0.334
165 Ce 1 12.000 6.653 6.010 0.644 -0.663
166 Ce 1 12.000 6.003 6.658 -0.655 -0.661
167 Ce 1 12.000 6.645 6.016 0.629 -0.661
168 Ce 1 12.000 6.727 5.943 0.784 -0.670
169 O 2 6.000 2.723 2.943 -0.220 0.334
170 O 2 6.000 2.705 3.000 -0.295 0.294
171 O 2 6.000 2.666 3.007 -0.341 0.327
172 O 2 6.000 2.681 2.988 -0.307 0.331
173 O 2 6.000 2.649 3.019 -0.371 0.332
174 O 2 6.000 2.660 3.002 -0.342 0.338
175 O 2 6.000 2.679 2.987 -0.308 0.334
176 O 2 6.000 2.635 3.013 -0.378 0.351
177 Ce 1 12.000 6.654 6.013 0.641 -0.668
178 Ce 1 12.000 6.669 5.974 0.695 -0.643
179 Ce 1 12.000 6.650 6.007 0.644 -0.657
180 Ce 1 12.000 6.701 5.900 0.801 -0.601
181 O 2 6.000 2.693 2.961 -0.268 0.346
182 O 2 6.000 2.744 2.927 -0.183 0.329
183 O 2 6.000 2.670 2.996 -0.326 0.334
184 O 2 6.000 2.705 2.956 -0.251 0.338
185 O 2 6.000 2.757 2.916 -0.159 0.328
186 O 2 6.000 2.681 2.993 -0.312 0.326
187 O 2 6.000 2.747 2.926 -0.179 0.327
188 O 2 6.000 2.644 3.019 -0.375 0.338
189 Ce 1 12.000 6.731 5.944 0.787 -0.675
190 Ce 1 12.000 6.008 6.655 -0.647 -0.663
191 Ce 1 12.000 6.648 6.006 0.643 -0.654
192 Ce 1 12.000 6.727 5.935 0.792 -0.662
193 O 2 6.000 2.774 2.894 -0.119 0.332
194 O 2 6.000 2.764 2.910 -0.146 0.325
195 O 2 6.000 2.749 2.925 -0.176 0.327
196 O 2 6.000 2.678 2.989 -0.311 0.333
197 O 2 6.000 2.657 3.001 -0.344 0.341
198 O 2 6.000 2.747 2.924 -0.177 0.329
199 O 2 6.000 2.742 2.930 -0.188 0.327
200 O 2 6.000 2.832 2.842 -0.010 0.326
201 Ce 1 12.000 6.663 5.996 0.666 -0.659
202 Ce 1 12.000 6.668 5.995 0.673 -0.663
203 Ce 1 12.000 6.654 6.002 0.652 -0.656
204 Ce 1 12.000 6.669 5.967 0.702 -0.636
205 O 2 6.000 2.683 2.986 -0.303 0.331
206 O 2 6.000 2.675 2.995 -0.320 0.330
207 O 2 6.000 2.745 2.925 -0.180 0.331
208 O 2 6.000 2.760 2.912 -0.151 0.328
209 O 2 6.000 2.750 2.923 -0.172 0.327
210 O 2 6.000 2.761 2.914 -0.152 0.325
211 O 2 6.000 2.682 2.989 -0.307 0.329
212 O 2 6.000 2.645 3.009 -0.364 0.346
213 Ce 1 12.000 5.995 6.658 -0.662 -0.653
214 Ce 1 12.000 6.656 6.009 0.647 -0.665
215 Ce 1 12.000 6.656 5.994 0.662 -0.650
216 Ce 1 12.000 6.732 5.929 0.804 -0.661
217 O 2 6.000 2.669 3.000 -0.331 0.331
218 O 2 6.000 2.670 2.999 -0.329 0.331
219 O 2 6.000 2.669 2.998 -0.329 0.333
220 O 2 6.000 2.670 3.001 -0.331 0.329
221 O 2 6.000 2.626 3.028 -0.402 0.345
222 O 2 6.000 2.661 3.005 -0.344 0.334
223 O 2 6.000 2.645 3.014 -0.368 0.341
224 O 2 6.000 2.674 2.995 -0.322 0.331
225 Ce 1 12.000 6.732 5.944 0.788 -0.677
226 Ce 1 12.000 6.647 6.019 0.627 -0.666
227 Ce 1 12.000 6.655 6.010 0.646 -0.665
228 Ce 1 12.000 6.662 5.986 0.676 -0.649
229 O 2 6.000 2.637 3.026 -0.388 0.337
230 O 2 6.000 2.650 3.012 -0.362 0.339
231 O 2 6.000 2.662 3.010 -0.348 0.329
232 O 2 6.000 2.657 3.014 -0.357 0.329
233 O 2 6.000 2.654 3.008 -0.354 0.337
234 O 2 6.000 2.629 3.029 -0.399 0.342
235 O 2 6.000 2.631 3.031 -0.400 0.339
236 O 2 6.000 2.663 3.008 -0.345 0.328
237 Ce 1 12.000 6.651 6.016 0.635 -0.667
238 Ce 1 12.000 6.734 5.946 0.788 -0.680
239 Ce 1 12.000 6.646 6.024 0.622 -0.671
240 Ce 1 12.000 6.725 5.942 0.783 -0.668
241 O 2 6.000 2.644 3.021 -0.377 0.335
242 O 2 6.000 2.667 2.999 -0.332 0.334
243 O 2 6.000 2.749 2.928 -0.179 0.323
244 O 2 6.000 2.753 2.921 -0.169 0.326
245 O 2 6.000 2.708 2.954 -0.245 0.338
246 O 2 6.000 2.724 2.940 -0.216 0.336
247 O 2 6.000 2.672 2.996 -0.325 0.332
248 O 2 6.000 2.653 3.009 -0.356 0.338
249 Ce 1 12.000 6.001 6.659 -0.658 -0.660
250 Ce 1 12.000 6.731 5.943 0.787 -0.674
251 Ce 1 12.000 6.650 6.012 0.638 -0.663
252 Ce 1 12.000 6.729 5.947 0.782 -0.676
253 O 2 6.000 2.674 2.997 -0.323 0.330
254 O 2 6.000 2.668 3.003 -0.335 0.329
255 O 2 6.000 2.644 3.018 -0.374 0.338
256 O 2 6.000 2.676 2.993 -0.317 0.332
257 O 2 6.000 2.772 2.900 -0.128 0.328
258 O 2 6.000 2.645 3.015 -0.370 0.340
259 O 2 6.000 2.633 3.028 -0.395 0.338
260 O 2 6.000 2.671 2.999 -0.328 0.330
261 Ce 1 12.000 6.653 6.001 0.651 -0.654
262 Ce 1 12.000 6.652 6.013 0.638 -0.665
263 Ce 1 12.000 6.726 5.949 0.777 -0.676
264 Ce 1 12.000 6.730 5.938 0.791 -0.668
265 O 2 6.000 2.652 3.012 -0.359 0.336
266 O 2 6.000 2.675 2.995 -0.320 0.329
267 O 2 6.000 2.639 3.021 -0.383 0.340
268 O 2 6.000 2.742 2.928 -0.186 0.330
269 O 2 6.000 2.687 2.981 -0.294 0.332
270 O 2 6.000 2.656 3.011 -0.355 0.334
271 O 2 6.000 2.647 3.017 -0.370 0.336
272 O 2 6.000 2.666 3.003 -0.337 0.331
273 Ce 1 12.000 6.649 6.012 0.638 -0.661
274 Ce 1 12.000 6.655 6.007 0.649 -0.662
275 Ce 1 12.000 6.728 5.947 0.781 -0.675
276 Ce 1 12.000 6.727 5.944 0.784 -0.671
277 O 2 6.000 2.640 3.021 -0.381 0.339
278 O 2 6.000 2.630 3.033 -0.403 0.337
279 O 2 6.000 2.675 2.996 -0.322 0.329
280 O 2 6.000 2.667 2.999 -0.332 0.334
281 O 2 6.000 2.691 2.985 -0.294 0.324
282 O 2 6.000 2.662 3.006 -0.343 0.332
283 O 2 6.000 2.670 3.000 -0.330 0.329
284 O 2 6.000 2.638 3.026 -0.388 0.336
285 Ce 1 12.000 6.650 6.002 0.648 -0.651
286 Ce 1 12.000 6.651 6.008 0.643 -0.660
287 Ce 1 12.000 6.651 6.010 0.641 -0.661
288 Ce 1 12.000 6.728 5.947 0.781 -0.675
289 O 2 6.000 2.639 3.023 -0.384 0.338
290 O 2 6.000 2.677 2.992 -0.315 0.331
291 O 2 6.000 2.740 2.932 -0.192 0.329
292 O 2 6.000 2.641 3.019 -0.379 0.340
293 O 2 6.000 2.680 2.990 -0.311 0.330
294 O 2 6.000 2.670 3.000 -0.330 0.330
295 O 2 6.000 2.658 3.009 -0.351 0.332
296 O 2 6.000 2.644 3.022 -0.378 0.334
297 Ce 1 12.000 6.658 6.000 0.658 -0.658
298 Ce 1 12.000 6.653 6.013 0.640 -0.666
299 Ce 1 12.000 6.654 6.007 0.647 -0.662
300 Ce 1 12.000 6.725 5.945 0.780 -0.670
301 O 2 6.000 2.632 3.030 -0.398 0.338
302 O 2 6.000 2.667 3.000 -0.333 0.332
303 O 2 6.000 2.640 3.019 -0.379 0.341
304 O 2 6.000 2.677 2.995 -0.318 0.328
305 O 2 6.000 2.647 3.020 -0.373 0.333
306 O 2 6.000 2.694 2.971 -0.277 0.335
307 O 2 6.000 2.677 2.995 -0.318 0.328
308 O 2 6.000 2.673 3.001 -0.328 0.327
309 Ce 1 12.000 6.729 5.948 0.781 -0.677
310 Ce 1 12.000 6.728 5.951 0.777 -0.679
311 Ce 1 12.000 6.661 6.003 0.658 -0.663
312 Ce 1 12.000 6.729 5.929 0.800 -0.657
313 O 2 6.000 2.704 2.957 -0.253 0.339
314 O 2 6.000 2.754 2.921 -0.167 0.325
315 O 2 6.000 2.675 2.996 -0.321 0.329
316 O 2 6.000 2.673 2.995 -0.321 0.332
317 O 2 6.000 2.649 3.011 -0.362 0.340
318 O 2 6.000 2.673 2.998 -0.325 0.329
319 O 2 6.000 2.755 2.917 -0.162 0.328
320 O 2 6.000 2.751 2.923 -0.172 0.327
321 Ce 1 12.000 6.727 5.945 0.782 -0.672
322 Ce 1 12.000 6.657 6.000 0.657 -0.657
323 Ce 1 12.000 6.642 6.023 0.620 -0.665
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7650.155914141621906
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -7650.1559141416
Internal Pressure [bar] = 2556.4982803698
Real energy change = -0.0006316456
Predicted change in energy = -0.0028927341
Scaling factor = 0.0000000000
Step size = 0.0404189160
Trust radius = 1.8897261329
Decrease in energy = YES
Used time = 370.290
Convergence check :
Max. step size = 0.0404189160
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0051412765
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0104687814
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0011661737
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 2555.4850303698
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
CELL| Volume [angstrom^3]: 4765.515240
CELL| Vector a [angstrom]: 16.833 0.000 0.000 |a| = 16.832991
CELL| Vector b [angstrom]: -0.018 16.815 0.000 |b| = 16.815256
CELL| Vector c [angstrom]: 0.023 0.026 16.836 |c| = 16.836285
CELL| Angle (b,c), alpha [degree]: 89.912417
CELL| Angle (a,c), beta [degree]: 89.920405
CELL| Angle (a,b), gamma [degree]: 90.061516
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1949861 cutoff [a.u.] 250.00
count for grid 2: 1174045 cutoff [a.u.] 83.33
count for grid 3: 898497 cutoff [a.u.] 27.78
count for grid 4: 574420 cutoff [a.u.] 9.26
total gridlevel count : 4596823
PW_GRID| Information for grid number 33
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.2326E-02 Volume (a.u.^3) 32159.2913
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 600.0 600 600
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 34
PW_GRID| Number of the reference grid 33
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1307E-01 Volume (a.u.^3) 32159.2913
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 35
PW_GRID| Number of the reference grid 33
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7623E-01 Volume (a.u.^3) 32159.2913
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 36
PW_GRID| Number of the reference grid 33
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3529 Volume (a.u.^3) 32159.2913
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 33
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 34
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 35
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 36
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 15.0 0.00006091 -7650.1352119453 -7.65E+03
2 OT DIIS 0.80E-01 25.8 0.00003158 -7650.1392405485 -4.03E-03
3 OT DIIS 0.80E-01 25.8 0.00002385 -7650.1410095699 -1.77E-03
4 OT DIIS 0.80E-01 25.8 0.00002067 -7650.1428180336 -1.81E-03
5 OT DIIS 0.80E-01 25.8 0.00001656 -7650.1462665063 -3.45E-03
6 OT DIIS 0.80E-01 25.8 0.00001380 -7650.1490865868 -2.82E-03
7 OT DIIS 0.80E-01 25.8 0.00001187 -7650.1512808954 -2.19E-03
8 OT DIIS 0.80E-01 25.9 0.00001081 -7650.1528240875 -1.54E-03
9 OT DIIS 0.80E-01 26.1 0.00001031 -7650.1537029599 -8.79E-04
10 OT DIIS 0.80E-01 26.0 0.00000952 -7650.1552974544 -1.59E-03
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -2585.9999999996 0.0000000004
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000004
Total charge density g-space grids: 0.0000000004
Overlap energy of the core charge distribution: 0.00000000004135
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4493.52054257766940
Hartree energy: 6464.58203726711326
Exchange-correlation energy: -1320.49058893507890
Total energy: -7650.15529745436470
outer SCF iter = 1 RMS gradient = 0.95E-05 energy = -7650.1552974544
outer SCF loop converged in 1 iterations or 10 steps
Integrated absolute spin density : 160.6823457126
Ideal and single determinant S**2 : 2.000000 67.704379
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_8.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_8.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.924975 5.054976 1.020049 0.870000
2 O 2 3.128986 3.386613 -0.515599 -0.257626
3 O 2 3.023580 3.481953 -0.505532 -0.458373
4 O 2 3.122694 3.391676 -0.514370 -0.268982
5 O 2 3.079121 3.446275 -0.525397 -0.367154
6 O 2 3.026103 3.480215 -0.506318 -0.454112
7 O 2 3.173789 3.354807 -0.528596 -0.181018
8 O 2 3.077608 3.445129 -0.522737 -0.367522
9 O 2 3.196944 3.336638 -0.533582 -0.139695
10 Ce 1 5.841380 5.110110 1.048510 0.731270
11 Ce 1 5.932708 5.046213 1.021079 0.886495
12 Ce 1 5.837543 5.109353 1.053104 0.728190
13 Ce 1 5.922225 5.053132 1.024643 0.869093
14 O 2 3.089809 3.435580 -0.525389 -0.345772
15 O 2 3.056360 3.462325 -0.518684 -0.405965
16 O 2 3.072816 3.450089 -0.522905 -0.377274
17 O 2 3.067403 3.451988 -0.519391 -0.384585
18 O 2 2.996431 3.500670 -0.497101 -0.504239
19 O 2 3.095785 3.428867 -0.524652 -0.333082
20 O 2 3.038031 3.471335 -0.509366 -0.433304
21 O 2 3.058544 3.456989 -0.515532 -0.398445
22 Ce 1 5.935356 5.043550 1.021094 0.891806
23 Ce 1 5.939938 5.043138 1.016924 0.896800
24 Ce 1 5.925857 5.050021 1.024122 0.875836
25 Ce 1 5.929291 5.050580 1.020129 0.878710
26 O 2 3.186973 3.345246 -0.532218 -0.158273
27 O 2 3.254604 3.273124 -0.527728 -0.018520
28 O 2 3.069096 3.454644 -0.523740 -0.385548
29 O 2 3.121550 3.396299 -0.517849 -0.274749
30 O 2 3.158089 3.374320 -0.532409 -0.216231
31 O 2 3.073828 3.447460 -0.521287 -0.373632
32 O 2 3.200993 3.317956 -0.518949 -0.116962
33 O 2 3.113303 3.400986 -0.514290 -0.287683
34 Ce 1 5.846183 5.103140 1.050677 0.743043
35 Ce 1 5.148970 5.782397 1.068633 -0.633427
36 Ce 1 5.843848 5.111298 1.044854 0.732551
37 Ce 1 5.841729 5.111511 1.046760 0.730218
38 O 2 3.119328 3.399121 -0.518449 -0.279792
39 O 2 3.143946 3.381058 -0.525004 -0.237111
40 O 2 3.183925 3.345422 -0.529347 -0.161496
41 O 2 3.157451 3.400152 -0.557603 -0.242700
42 O 2 3.160640 3.369330 -0.529970 -0.208689
43 O 2 3.106695 3.400746 -0.507441 -0.294051
44 O 2 3.080803 3.442447 -0.523249 -0.361644
45 O 2 3.073768 3.449693 -0.523461 -0.375925
46 Ce 1 5.154871 5.775377 1.069752 -0.620505
47 Ce 1 5.845523 5.093267 1.061210 0.752255
48 Ce 1 5.993389 5.068575 0.938036 0.924814
49 Ce 1 5.943848 5.042908 1.013244 0.900941
50 O 2 3.009137 3.489679 -0.498817 -0.480542
51 O 2 3.087487 3.437090 -0.524577 -0.349602
52 O 2 3.054810 3.458446 -0.513256 -0.403636
53 O 2 3.064722 3.455540 -0.520263 -0.390818
54 O 2 3.060666 3.462888 -0.523553 -0.402222
55 O 2 3.074276 3.448393 -0.522669 -0.374117
56 O 2 3.158132 3.370179 -0.528311 -0.212047
57 O 2 3.070146 3.452229 -0.522374 -0.382083
58 Ce 1 5.846849 5.104067 1.049084 0.742782
59 Ce 1 5.838225 5.103165 1.058610 0.735060
60 Ce 1 5.844275 5.105294 1.050431 0.738981
61 Ce 1 5.931025 5.046638 1.022337 0.884388
62 O 2 3.136487 3.380447 -0.516934 -0.243960
63 O 2 3.102482 3.458335 -0.560817 -0.355854
64 O 2 3.186134 3.382000 -0.568134 -0.195866
65 O 2 3.060165 3.486811 -0.546976 -0.426646
66 O 2 3.216528 3.314694 -0.531222 -0.098166
67 O 2 3.029113 3.474763 -0.503875 -0.445650
68 O 2 3.171169 3.353051 -0.524220 -0.181882
69 Ce 1 5.969459 5.090222 0.940318 0.879237
70 Ce 1 5.978172 5.089698 0.932129 0.888474
71 Ce 1 5.925268 5.039849 1.034882 0.885419
72 Ce 1 5.865567 5.077628 1.056806 0.787939
73 O 2 3.038368 3.472723 -0.511091 -0.434354
74 O 2 3.113734 3.398732 -0.512466 -0.284998
75 O 2 3.086847 3.436878 -0.523725 -0.350031
76 O 2 3.130310 3.385138 -0.515449 -0.254828
77 O 2 3.100086 3.415236 -0.515321 -0.315150
78 O 2 3.080938 3.439910 -0.520848 -0.358972
79 O 2 3.166980 3.362462 -0.529442 -0.195482
80 O 2 3.186615 3.346411 -0.533027 -0.159796
81 Ce 1 5.923086 5.051351 1.025563 0.871735
82 Ce 1 5.174367 5.768181 1.057452 -0.593813
83 Ce 1 5.929984 5.034989 1.035026 0.894995
84 Ce 1 5.160213 5.779436 1.060352 -0.619223
85 O 2 3.200282 3.331053 -0.531335 -0.130772
86 O 2 2.988362 3.505896 -0.494258 -0.517533
87 O 2 3.162423 3.363085 -0.525507 -0.200662
88 O 2 3.153211 3.373568 -0.526779 -0.220356
89 O 2 3.156097 3.376139 -0.532236 -0.220042
90 O 2 3.185686 3.344613 -0.530300 -0.158927
91 O 2 3.054707 3.462881 -0.517587 -0.408174
92 O 2 3.089563 3.438688 -0.528250 -0.349125
93 Ce 1 5.154907 5.782964 1.062129 -0.628057
94 Ce 1 5.843353 5.108310 1.048337 0.735043
95 Ce 1 5.833252 5.114112 1.052636 0.719141
96 Ce 1 5.926060 5.054576 1.019364 0.871484
97 O 2 3.097808 3.412111 -0.509919 -0.314303
98 O 2 3.075617 3.447175 -0.522792 -0.371559
99 O 2 3.118263 3.445167 -0.563430 -0.326905
100 O 2 3.042714 3.468377 -0.511091 -0.425663
101 O 2 3.058004 3.461623 -0.519627 -0.403620
102 O 2 3.090968 3.433675 -0.524643 -0.342707
103 O 2 3.083995 3.443610 -0.527606 -0.359615
104 O 2 3.050293 3.456560 -0.506853 -0.406267
105 Ce 1 5.862549 5.080485 1.056966 0.782064
106 Ce 1 5.847976 5.100799 1.051225 0.747177
107 Ce 1 5.845969 5.107393 1.046638 0.738576
108 Ce 1 5.924199 5.052312 1.023489 0.871888
109 O 2 3.173037 3.352652 -0.525689 -0.179615
110 O 2 3.032281 3.475023 -0.507303 -0.442742
111 O 2 3.110415 3.403740 -0.514154 -0.293325
112 O 2 3.048585 3.464004 -0.512588 -0.415419
113 O 2 3.071799 3.453127 -0.524926 -0.381329
114 O 2 3.171436 3.357651 -0.529087 -0.186216
115 O 2 3.077300 3.445891 -0.523191 -0.368591
116 O 2 3.147221 3.381517 -0.528739 -0.234296
117 Ce 1 5.929609 5.047250 1.023142 0.882359
118 Ce 1 5.934972 5.044398 1.020630 0.890574
119 Ce 1 5.843293 5.105227 1.051480 0.738066
120 Ce 1 5.840460 5.110452 1.049088 0.730009
121 O 2 3.030421 3.478105 -0.508526 -0.447685
122 O 2 3.032288 3.478476 -0.510764 -0.446188
123 O 2 3.082038 3.444624 -0.526662 -0.362587
124 O 2 3.078231 3.444291 -0.522522 -0.366060
125 O 2 3.075026 3.445624 -0.520650 -0.370598
126 O 2 3.060384 3.460661 -0.521045 -0.400277
127 O 2 3.075341 3.449056 -0.524397 -0.373716
128 O 2 3.032521 3.477067 -0.509589 -0.444546
129 Ce 1 5.851175 5.102714 1.046111 0.748461
130 Ce 1 5.854912 5.097912 1.047176 0.756999
131 Ce 1 5.856035 5.097583 1.046382 0.758453
132 Ce 1 5.922787 5.051898 1.025316 0.870889
133 O 2 3.068926 3.455996 -0.524923 -0.387070
134 O 2 3.081027 3.446258 -0.527285 -0.365230
135 O 2 3.055172 3.464691 -0.519863 -0.409519
136 O 2 3.038219 3.470244 -0.508463 -0.432026
137 O 2 3.058664 3.456481 -0.515145 -0.397816
138 O 2 3.015003 3.489304 -0.504307 -0.474300
139 O 2 3.049215 3.464020 -0.513236 -0.414805
140 O 2 3.033668 3.475338 -0.509006 -0.441670
141 Ce 1 5.854016 5.104697 1.041288 0.749319
142 Ce 1 5.930750 5.047029 1.022220 0.883721
143 Ce 1 5.934921 5.046005 1.019074 0.888915
144 Ce 1 5.846628 5.093203 1.060169 0.753425
145 O 2 3.169218 3.360264 -0.529481 -0.191046
146 O 2 3.183144 3.346298 -0.529443 -0.163154
147 O 2 2.992946 3.502407 -0.495353 -0.509460
148 O 2 3.022098 3.483323 -0.505421 -0.461225
149 O 2 3.026964 3.477936 -0.504900 -0.450972
150 O 2 3.040212 3.472428 -0.512640 -0.432216
151 O 2 3.183830 3.339030 -0.522860 -0.155200
152 O 2 3.146499 3.378422 -0.524921 -0.231923
153 Ce 1 5.938703 5.045134 1.016162 0.893569
154 Ce 1 5.930081 5.048070 1.021849 0.882010
155 Ce 1 5.847668 5.098117 1.054214 0.749551
156 Ce 1 5.928312 5.050823 1.020864 0.877489
157 O 2 3.042304 3.467988 -0.510291 -0.425684
158 O 2 3.155079 3.370913 -0.525991 -0.215834
159 O 2 3.087089 3.438800 -0.525889 -0.351711
160 O 2 3.147543 3.375320 -0.522863 -0.227777
161 O 2 3.108321 3.407031 -0.515352 -0.298710
162 O 2 3.070771 3.452646 -0.523417 -0.381875
163 O 2 3.179834 3.349356 -0.529190 -0.169522
164 O 2 3.056301 3.461552 -0.517853 -0.405251
165 Ce 1 5.848072 5.102529 1.049399 0.745542
166 Ce 1 5.165906 5.774098 1.059997 -0.608192
167 Ce 1 5.839810 5.114930 1.045259 0.724880
168 Ce 1 5.927366 5.053082 1.019552 0.874284
169 O 2 3.139562 3.384569 -0.524131 -0.245007
170 O 2 3.101942 3.458948 -0.560890 -0.357006
171 O 2 3.062335 3.459534 -0.521868 -0.397199
172 O 2 3.088153 3.438432 -0.526584 -0.350279
173 O 2 3.039580 3.478367 -0.517947 -0.438787
174 O 2 3.058731 3.454451 -0.513182 -0.395721
175 O 2 3.084786 3.437238 -0.522024 -0.352452
176 O 2 3.036518 3.466287 -0.502805 -0.429769
177 Ce 1 5.855616 5.102402 1.041982 0.753213
178 Ce 1 5.862411 5.076946 1.060643 0.785465
179 Ce 1 5.843247 5.107737 1.049016 0.735510
180 Ce 1 5.968307 5.098053 0.933641 0.870254
181 O 2 3.096901 3.410930 -0.507831 -0.314029
182 O 2 3.168080 3.358283 -0.526363 -0.190203
183 O 2 3.065190 3.450698 -0.515888 -0.385508
184 O 2 3.108214 3.403595 -0.511809 -0.295381
185 O 2 3.174151 3.354680 -0.528831 -0.180528
186 O 2 3.082996 3.442974 -0.525970 -0.359979
187 O 2 3.165824 3.361802 -0.527626 -0.195978
188 O 2 3.035092 3.472353 -0.507445 -0.437261
189 Ce 1 5.933997 5.043642 1.022361 0.890354
190 Ce 1 5.173305 5.767042 1.059653 -0.593737
191 Ce 1 5.838577 5.112495 1.048927 0.726082
192 Ce 1 5.915249 5.055236 1.029516 0.860013
193 O 2 3.192613 3.328211 -0.520824 -0.135599
194 O 2 3.175166 3.354357 -0.529523 -0.179191
195 O 2 3.161681 3.367389 -0.529070 -0.205707
196 O 2 3.081277 3.442583 -0.523860 -0.361306
197 O 2 3.058905 3.456244 -0.515149 -0.397339
198 O 2 3.165283 3.361157 -0.526440 -0.195874
199 O 2 3.149617 3.376476 -0.526094 -0.226859
200 O 2 3.249860 3.280529 -0.530389 -0.030669
201 Ce 1 5.856551 5.093875 1.049573 0.762676
202 Ce 1 5.861692 5.091441 1.046867 0.770250
203 Ce 1 5.841422 5.108751 1.049828 0.732671
204 Ce 1 5.860226 5.082021 1.057753 0.778206
205 O 2 3.088992 3.437585 -0.526577 -0.348592
206 O 2 3.075336 3.447235 -0.522570 -0.371899
207 O 2 3.161195 3.363973 -0.525168 -0.202778
208 O 2 3.177137 3.352820 -0.529957 -0.175683
209 O 2 3.166793 3.363186 -0.529979 -0.196394
210 O 2 3.184950 3.348456 -0.533406 -0.163506
211 O 2 3.084873 3.440576 -0.525449 -0.355702
212 O 2 3.043264 3.462414 -0.505678 -0.419150
213 Ce 1 5.161663 5.773285 1.065052 -0.611622
214 Ce 1 5.843917 5.104655 1.051428 0.739263
215 Ce 1 5.833887 5.107096 1.059017 0.726792
216 Ce 1 5.929379 5.045402 1.025219 0.883977
217 O 2 3.069487 3.451614 -0.521101 -0.382127
218 O 2 3.070206 3.450827 -0.521034 -0.380621
219 O 2 3.068527 3.451348 -0.519875 -0.382821
220 O 2 3.068343 3.454369 -0.522712 -0.386026
221 O 2 3.015991 3.486256 -0.502247 -0.470265
222 O 2 3.054892 3.461235 -0.516126 -0.406343
223 O 2 3.041167 3.467086 -0.508253 -0.425919
224 O 2 3.074910 3.447743 -0.522654 -0.372833
225 Ce 1 5.932255 5.043228 1.024517 0.889026
226 Ce 1 5.852679 5.107091 1.040231 0.745588
227 Ce 1 5.847675 5.106922 1.045403 0.740752
228 Ce 1 5.859645 5.094228 1.046127 0.765417
229 O 2 3.027796 3.482156 -0.509952 -0.454361
230 O 2 3.042627 3.468113 -0.510740 -0.425486
231 O 2 3.052731 3.466263 -0.518993 -0.413532
232 O 2 3.051393 3.467283 -0.518676 -0.415890
233 O 2 3.043792 3.466914 -0.510706 -0.423121
234 O 2 3.017028 3.484758 -0.501786 -0.467729
235 O 2 3.025163 3.482094 -0.507256 -0.456931
236 O 2 3.060259 3.461423 -0.521682 -0.401165
237 Ce 1 5.853736 5.102612 1.043652 0.751124
238 Ce 1 5.942695 5.040184 1.017121 0.902511
239 Ce 1 5.853537 5.109528 1.036935 0.744009
240 Ce 1 5.924639 5.052266 1.023095 0.872373
241 O 2 3.035203 3.477121 -0.512324 -0.441917
242 O 2 3.071097 3.449429 -0.520526 -0.378332
243 O 2 3.158872 3.371721 -0.530593 -0.212850
244 O 2 3.178345 3.354418 -0.532763 -0.176073
245 O 2 3.124079 3.391172 -0.515251 -0.267092
246 O 2 3.134684 3.381560 -0.516244 -0.246876
247 O 2 3.075863 3.446608 -0.522471 -0.370746
248 O 2 3.054047 3.460105 -0.514152 -0.406059
249 Ce 1 5.165279 5.775674 1.059047 -0.610395
250 Ce 1 5.928791 5.044911 1.026298 0.883880
251 Ce 1 5.847474 5.106821 1.045705 0.740653
252 Ce 1 5.935949 5.047315 1.016735 0.888634
253 O 2 3.078710 3.445545 -0.524255 -0.366836
254 O 2 3.065233 3.456026 -0.521259 -0.390793
255 O 2 3.035913 3.474180 -0.510094 -0.438267
256 O 2 3.081573 3.443103 -0.524676 -0.361530
257 O 2 3.191583 3.337765 -0.529348 -0.146181
258 O 2 3.035984 3.471890 -0.507875 -0.435906
259 O 2 3.020754 3.484732 -0.505487 -0.463978
260 O 2 3.067047 3.452916 -0.519963 -0.385870
261 Ce 1 5.846466 5.101454 1.052081 0.745012
262 Ce 1 5.851137 5.102565 1.046298 0.748572
263 Ce 1 5.933944 5.044947 1.021109 0.888997
264 Ce 1 5.938011 5.042356 1.019633 0.895654
265 O 2 3.043387 3.467909 -0.511296 -0.424521
266 O 2 3.078706 3.445983 -0.524688 -0.367277
267 O 2 3.032657 3.475351 -0.508008 -0.442694
268 O 2 3.155442 3.368858 -0.524300 -0.213417
269 O 2 3.095600 3.430529 -0.526129 -0.334929
270 O 2 3.047304 3.468101 -0.515404 -0.420797
271 O 2 3.040063 3.470915 -0.510978 -0.430853
272 O 2 3.069520 3.453449 -0.522969 -0.383929
273 Ce 1 5.846528 5.109366 1.044106 0.737162
274 Ce 1 5.850067 5.102189 1.047744 0.747877
275 Ce 1 5.928954 5.047700 1.023345 0.881254
276 Ce 1 5.931592 5.047944 1.020465 0.883648
277 O 2 3.034528 3.475412 -0.509940 -0.440884
278 O 2 3.017717 3.489155 -0.506872 -0.471438
279 O 2 3.073096 3.449030 -0.522126 -0.375934
280 O 2 3.066253 3.451812 -0.518065 -0.385559
281 O 2 3.095546 3.437353 -0.532899 -0.341807
282 O 2 3.063078 3.457167 -0.520245 -0.394089
283 O 2 3.072697 3.451831 -0.524528 -0.379135
284 O 2 3.026425 3.480810 -0.507235 -0.454386
285 Ce 1 5.845469 5.095751 1.058780 0.749718
286 Ce 1 5.845305 5.102938 1.051757 0.742367
287 Ce 1 5.853514 5.102080 1.044406 0.751435
288 Ce 1 5.931423 5.050886 1.017691 0.880538
289 O 2 3.024245 3.481917 -0.506162 -0.457672
290 O 2 3.080458 3.442616 -0.523074 -0.362159
291 O 2 3.150226 3.375858 -0.526084 -0.225632
292 O 2 3.030407 3.476316 -0.506723 -0.445909
293 O 2 3.082754 3.443018 -0.525772 -0.360264
294 O 2 3.070173 3.453159 -0.523332 -0.382986
295 O 2 3.050156 3.466053 -0.516209 -0.415897
296 O 2 3.033211 3.479058 -0.512269 -0.445847
297 Ce 1 5.856714 5.098567 1.044719 0.758148
298 Ce 1 5.851188 5.100159 1.048653 0.751029
299 Ce 1 5.853820 5.101475 1.044704 0.752345
300 Ce 1 5.930300 5.052374 1.017327 0.877926
301 O 2 3.031600 3.480009 -0.511609 -0.448409
302 O 2 3.067501 3.451454 -0.518955 -0.383953
303 O 2 3.034613 3.472615 -0.507229 -0.438002
304 O 2 3.077467 3.446416 -0.523883 -0.368948
305 O 2 3.035924 3.475350 -0.511274 -0.439426
306 O 2 3.095078 3.419716 -0.514793 -0.324638
307 O 2 3.082484 3.443825 -0.526309 -0.361341
308 O 2 3.073956 3.451238 -0.525194 -0.377283
309 Ce 1 5.930017 5.048316 1.021668 0.881701
310 Ce 1 5.934948 5.042338 1.022714 0.892609
311 Ce 1 5.856599 5.097194 1.046206 0.759405
312 Ce 1 5.925667 5.045939 1.028394 0.879728
313 O 2 3.115807 3.399645 -0.515452 -0.283839
314 O 2 3.175259 3.356267 -0.531527 -0.181008
315 O 2 3.080038 3.445212 -0.525250 -0.365175
316 O 2 3.073066 3.447723 -0.520788 -0.374657
317 O 2 3.048557 3.461948 -0.510506 -0.413391
318 O 2 3.067791 3.453775 -0.521566 -0.385984
319 O 2 3.167511 3.359825 -0.527336 -0.192314
320 O 2 3.169691 3.361337 -0.531027 -0.191646
321 Ce 1 5.928323 5.044833 1.026844 0.883490
322 Ce 1 5.846932 5.103935 1.049133 0.742998
323 Ce 1 5.840444 5.112583 1.046973 0.727862
# Total charge and spin 1294.000000 1292.000000 -0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.729 5.947 0.782 -0.676
2 O 2 6.000 2.720 2.941 -0.221 0.339
3 O 2 6.000 2.633 3.028 -0.395 0.339
4 O 2 6.000 2.715 2.946 -0.231 0.339
5 O 2 6.000 2.678 2.995 -0.318 0.327
6 O 2 6.000 2.635 3.026 -0.391 0.339
7 O 2 6.000 2.757 2.914 -0.157 0.329
8 O 2 6.000 2.677 2.994 -0.318 0.329
9 O 2 6.000 2.779 2.900 -0.121 0.321
10 Ce 1 12.000 6.653 6.008 0.644 -0.661
11 Ce 1 12.000 6.735 5.939 0.796 -0.674
12 Ce 1 12.000 6.653 5.999 0.654 -0.651
13 Ce 1 12.000 6.725 5.950 0.775 -0.675
14 O 2 6.000 2.686 2.985 -0.299 0.330
15 O 2 6.000 2.658 3.009 -0.351 0.332
16 O 2 6.000 2.673 2.999 -0.326 0.328
17 O 2 6.000 2.669 3.000 -0.331 0.330
18 O 2 6.000 2.612 3.046 -0.434 0.343
19 O 2 6.000 2.689 2.977 -0.288 0.334
20 O 2 6.000 2.643 3.017 -0.374 0.339
21 O 2 6.000 2.659 3.004 -0.345 0.337
22 Ce 1 12.000 6.731 5.948 0.783 -0.679
23 Ce 1 12.000 6.733 5.949 0.785 -0.682
24 Ce 1 12.000 6.725 5.945 0.780 -0.670
25 Ce 1 12.000 6.729 5.945 0.783 -0.674
26 O 2 6.000 2.767 2.904 -0.138 0.329
27 O 2 6.000 2.828 2.846 -0.018 0.326
28 O 2 6.000 2.669 3.002 -0.333 0.329
29 O 2 6.000 2.715 2.953 -0.238 0.331
30 O 2 6.000 2.744 2.931 -0.187 0.326
31 O 2 6.000 2.673 2.996 -0.323 0.331
32 O 2 6.000 2.783 2.883 -0.100 0.334
33 O 2 6.000 2.708 2.955 -0.246 0.337
34 Ce 1 12.000 6.651 6.008 0.643 -0.659
35 Ce 1 12.000 5.983 6.661 -0.678 -0.644
36 Ce 1 12.000 6.651 6.010 0.640 -0.661
37 Ce 1 12.000 6.652 6.004 0.648 -0.656
38 O 2 6.000 2.707 2.950 -0.242 0.343
39 O 2 6.000 2.731 2.937 -0.205 0.332
40 O 2 6.000 2.767 2.908 -0.141 0.325
41 O 2 6.000 2.748 2.960 -0.211 0.292
42 O 2 6.000 2.746 2.925 -0.180 0.329
43 O 2 6.000 2.702 2.954 -0.252 0.344
44 O 2 6.000 2.677 2.990 -0.314 0.333
45 O 2 6.000 2.673 2.998 -0.325 0.328
46 Ce 1 12.000 5.985 6.659 -0.674 -0.643
47 Ce 1 12.000 6.655 5.982 0.672 -0.637
48 Ce 1 12.000 6.730 5.868 0.862 -0.599
49 Ce 1 12.000 6.735 5.948 0.787 -0.683
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51 O 2 6.000 2.685 2.987 -0.302 0.329
52 O 2 6.000 2.658 3.005 -0.347 0.337
53 O 2 6.000 2.665 3.002 -0.337 0.332
54 O 2 6.000 2.661 3.008 -0.347 0.330
55 O 2 6.000 2.673 2.997 -0.324 0.330
56 O 2 6.000 2.743 2.928 -0.185 0.330
57 O 2 6.000 2.671 3.001 -0.330 0.327
58 Ce 1 12.000 6.653 6.006 0.647 -0.659
59 Ce 1 12.000 6.655 5.994 0.660 -0.649
60 Ce 1 12.000 6.652 5.999 0.653 -0.651
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63 O 2 6.000 2.698 3.007 -0.309 0.295
64 O 2 6.000 2.769 2.940 -0.171 0.292
65 O 2 6.000 2.664 3.033 -0.370 0.303
66 O 2 6.000 2.793 2.879 -0.086 0.328
67 O 2 6.000 2.637 3.020 -0.383 0.343
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70 Ce 1 12.000 6.706 5.914 0.792 -0.620
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75 O 2 6.000 2.684 2.987 -0.302 0.329
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78 O 2 6.000 2.679 2.989 -0.310 0.332
79 O 2 6.000 2.753 2.923 -0.170 0.324
80 O 2 6.000 2.766 2.907 -0.140 0.327
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82 Ce 1 12.000 6.005 6.661 -0.656 -0.666
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88 O 2 6.000 2.740 2.931 -0.192 0.329
89 O 2 6.000 2.742 2.933 -0.191 0.325
90 O 2 6.000 2.768 2.907 -0.139 0.325
91 O 2 6.000 2.659 3.011 -0.352 0.330
92 O 2 6.000 2.686 2.988 -0.301 0.326
93 Ce 1 12.000 5.991 6.664 -0.673 -0.655
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100 O 2 6.000 2.647 3.014 -0.367 0.339
101 O 2 6.000 2.659 3.007 -0.348 0.334
102 O 2 6.000 2.685 2.982 -0.297 0.334
103 O 2 6.000 2.682 2.993 -0.311 0.324
104 O 2 6.000 2.653 3.002 -0.349 0.344
105 Ce 1 12.000 6.660 5.978 0.682 -0.638
106 Ce 1 12.000 6.654 6.002 0.651 -0.656
107 Ce 1 12.000 6.651 6.007 0.644 -0.658
108 Ce 1 12.000 6.729 5.938 0.792 -0.667
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110 O 2 6.000 2.638 3.021 -0.382 0.341
111 O 2 6.000 2.706 2.959 -0.252 0.335
112 O 2 6.000 2.654 3.011 -0.357 0.336
113 O 2 6.000 2.671 3.001 -0.330 0.327
114 O 2 6.000 2.756 2.919 -0.163 0.324
115 O 2 6.000 2.675 2.994 -0.319 0.331
116 O 2 6.000 2.734 2.938 -0.203 0.328
117 Ce 1 12.000 6.729 5.941 0.787 -0.670
118 Ce 1 12.000 6.734 5.941 0.794 -0.675
119 Ce 1 12.000 6.649 6.008 0.641 -0.657
120 Ce 1 12.000 6.654 6.001 0.653 -0.654
121 O 2 6.000 2.637 3.023 -0.386 0.340
122 O 2 6.000 2.640 3.025 -0.385 0.334
123 O 2 6.000 2.680 2.994 -0.314 0.326
124 O 2 6.000 2.675 2.992 -0.317 0.333
125 O 2 6.000 2.673 2.993 -0.320 0.334
126 O 2 6.000 2.661 3.008 -0.347 0.331
127 O 2 6.000 2.674 2.998 -0.324 0.328
128 O 2 6.000 2.640 3.023 -0.383 0.337
129 Ce 1 12.000 6.649 6.014 0.635 -0.663
130 Ce 1 12.000 6.654 6.006 0.649 -0.660
131 Ce 1 12.000 6.657 6.000 0.657 -0.657
132 Ce 1 12.000 6.724 5.946 0.778 -0.670
133 O 2 6.000 2.670 3.005 -0.335 0.325
134 O 2 6.000 2.679 2.995 -0.316 0.326
135 O 2 6.000 2.658 3.012 -0.355 0.330
136 O 2 6.000 2.644 3.016 -0.372 0.340
137 O 2 6.000 2.660 3.003 -0.344 0.337
138 O 2 6.000 2.627 3.035 -0.409 0.338
139 O 2 6.000 2.654 3.011 -0.357 0.335
140 O 2 6.000 2.640 3.021 -0.381 0.338
141 Ce 1 12.000 6.647 6.015 0.632 -0.662
142 Ce 1 12.000 6.728 5.944 0.784 -0.673
143 Ce 1 12.000 6.730 5.952 0.777 -0.682
144 Ce 1 12.000 6.653 5.983 0.670 -0.636
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146 O 2 6.000 2.766 2.907 -0.142 0.327
147 O 2 6.000 2.609 3.048 -0.439 0.344
148 O 2 6.000 2.633 3.030 -0.397 0.337
149 O 2 6.000 2.635 3.023 -0.388 0.342
150 O 2 6.000 2.647 3.019 -0.372 0.334
151 O 2 6.000 2.765 2.899 -0.135 0.336
152 O 2 6.000 2.735 2.936 -0.200 0.329
153 Ce 1 12.000 6.731 5.954 0.776 -0.685
154 Ce 1 12.000 6.732 5.942 0.790 -0.675
155 Ce 1 12.000 6.649 5.999 0.650 -0.648
156 Ce 1 12.000 6.728 5.947 0.781 -0.675
157 O 2 6.000 2.647 3.013 -0.367 0.340
158 O 2 6.000 2.743 2.930 -0.188 0.327
159 O 2 6.000 2.682 2.987 -0.304 0.331
160 O 2 6.000 2.736 2.934 -0.197 0.330
161 O 2 6.000 2.703 2.960 -0.257 0.337
162 O 2 6.000 2.670 3.001 -0.331 0.329
163 O 2 6.000 2.762 2.909 -0.147 0.330
164 O 2 6.000 2.659 3.010 -0.350 0.331
165 Ce 1 12.000 6.653 6.007 0.646 -0.661
166 Ce 1 12.000 6.003 6.660 -0.656 -0.663
167 Ce 1 12.000 6.647 6.014 0.633 -0.661
168 Ce 1 12.000 6.727 5.946 0.781 -0.673
169 O 2 6.000 2.727 2.938 -0.211 0.334
170 O 2 6.000 2.698 3.008 -0.310 0.294
171 O 2 6.000 2.665 3.009 -0.344 0.327
172 O 2 6.000 2.683 2.987 -0.304 0.331
173 O 2 6.000 2.645 3.024 -0.379 0.331
174 O 2 6.000 2.660 3.001 -0.341 0.340
175 O 2 6.000 2.680 2.986 -0.306 0.334
176 O 2 6.000 2.641 3.010 -0.369 0.349
177 Ce 1 12.000 6.652 6.014 0.638 -0.667
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179 Ce 1 12.000 6.650 6.007 0.644 -0.657
180 Ce 1 12.000 6.703 5.915 0.788 -0.618
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182 O 2 6.000 2.753 2.918 -0.165 0.329
183 O 2 6.000 2.665 2.997 -0.332 0.338
184 O 2 6.000 2.704 2.957 -0.253 0.339
185 O 2 6.000 2.757 2.914 -0.157 0.329
186 O 2 6.000 2.682 2.993 -0.311 0.326
187 O 2 6.000 2.752 2.921 -0.169 0.327
188 O 2 6.000 2.644 3.019 -0.375 0.338
189 Ce 1 12.000 6.733 5.938 0.795 -0.672
190 Ce 1 12.000 6.007 6.658 -0.651 -0.665
191 Ce 1 12.000 6.646 6.005 0.641 -0.652
192 Ce 1 12.000 6.730 5.935 0.794 -0.665
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194 O 2 6.000 2.759 2.915 -0.156 0.327
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196 O 2 6.000 2.678 2.990 -0.312 0.332
197 O 2 6.000 2.660 3.002 -0.342 0.339
198 O 2 6.000 2.751 2.921 -0.170 0.328
199 O 2 6.000 2.737 2.934 -0.197 0.329
200 O 2 6.000 2.823 2.851 -0.028 0.327
201 Ce 1 12.000 6.663 5.992 0.670 -0.655
202 Ce 1 12.000 6.669 5.992 0.677 -0.661
203 Ce 1 12.000 6.655 5.998 0.657 -0.653
204 Ce 1 12.000 6.670 5.966 0.704 -0.636
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206 O 2 6.000 2.674 2.995 -0.322 0.331
207 O 2 6.000 2.747 2.923 -0.176 0.330
208 O 2 6.000 2.759 2.912 -0.153 0.329
209 O 2 6.000 2.750 2.920 -0.170 0.329
210 O 2 6.000 2.766 2.909 -0.142 0.325
211 O 2 6.000 2.682 2.989 -0.307 0.329
212 O 2 6.000 2.647 3.007 -0.361 0.346
213 Ce 1 12.000 5.994 6.659 -0.664 -0.653
214 Ce 1 12.000 6.652 6.008 0.643 -0.660
215 Ce 1 12.000 6.654 5.992 0.662 -0.646
216 Ce 1 12.000 6.734 5.929 0.805 -0.664
217 O 2 6.000 2.669 3.000 -0.331 0.331
218 O 2 6.000 2.670 2.999 -0.330 0.331
219 O 2 6.000 2.668 2.999 -0.331 0.333
220 O 2 6.000 2.668 3.003 -0.335 0.329
221 O 2 6.000 2.625 3.031 -0.405 0.344
222 O 2 6.000 2.657 3.008 -0.351 0.335
223 O 2 6.000 2.646 3.013 -0.367 0.341
224 O 2 6.000 2.673 2.996 -0.323 0.331
225 Ce 1 12.000 6.734 5.937 0.797 -0.671
226 Ce 1 12.000 6.648 6.020 0.629 -0.668
227 Ce 1 12.000 6.650 6.011 0.639 -0.662
228 Ce 1 12.000 6.663 5.992 0.671 -0.655
229 O 2 6.000 2.635 3.028 -0.393 0.337
230 O 2 6.000 2.647 3.014 -0.367 0.340
231 O 2 6.000 2.656 3.014 -0.358 0.330
232 O 2 6.000 2.655 3.015 -0.361 0.330
233 O 2 6.000 2.648 3.013 -0.365 0.339
234 O 2 6.000 2.627 3.030 -0.403 0.343
235 O 2 6.000 2.634 3.028 -0.394 0.338
236 O 2 6.000 2.663 3.011 -0.348 0.326
237 Ce 1 12.000 6.651 6.016 0.634 -0.667
238 Ce 1 12.000 6.735 5.943 0.792 -0.678
239 Ce 1 12.000 6.647 6.025 0.622 -0.672
240 Ce 1 12.000 6.726 5.947 0.779 -0.673
241 O 2 6.000 2.642 3.023 -0.382 0.335
242 O 2 6.000 2.669 2.997 -0.327 0.334
243 O 2 6.000 2.746 2.931 -0.185 0.323
244 O 2 6.000 2.761 2.914 -0.153 0.325
245 O 2 6.000 2.717 2.946 -0.229 0.337
246 O 2 6.000 2.726 2.938 -0.212 0.335
247 O 2 6.000 2.674 2.994 -0.321 0.332
248 O 2 6.000 2.656 3.006 -0.350 0.337
249 Ce 1 12.000 6.002 6.660 -0.658 -0.663
250 Ce 1 12.000 6.731 5.940 0.790 -0.671
251 Ce 1 12.000 6.649 6.012 0.637 -0.661
252 Ce 1 12.000 6.730 5.952 0.778 -0.681
253 O 2 6.000 2.677 2.994 -0.317 0.330
254 O 2 6.000 2.667 3.005 -0.338 0.329
255 O 2 6.000 2.642 3.020 -0.378 0.338
256 O 2 6.000 2.678 2.990 -0.313 0.332
257 O 2 6.000 2.772 2.899 -0.128 0.329
258 O 2 6.000 2.641 3.018 -0.376 0.341
259 O 2 6.000 2.631 3.031 -0.400 0.338
260 O 2 6.000 2.667 3.001 -0.334 0.331
261 Ce 1 12.000 6.653 5.998 0.655 -0.651
262 Ce 1 12.000 6.656 6.009 0.648 -0.665
263 Ce 1 12.000 6.728 5.947 0.781 -0.675
264 Ce 1 12.000 6.730 5.943 0.787 -0.673
265 O 2 6.000 2.648 3.014 -0.366 0.338
266 O 2 6.000 2.676 2.995 -0.319 0.330
267 O 2 6.000 2.640 3.022 -0.382 0.338
268 O 2 6.000 2.742 2.927 -0.185 0.331
269 O 2 6.000 2.689 2.978 -0.289 0.333
270 O 2 6.000 2.651 3.014 -0.363 0.335
271 O 2 6.000 2.646 3.017 -0.371 0.337
272 O 2 6.000 2.669 3.002 -0.333 0.329
273 Ce 1 12.000 6.648 6.012 0.636 -0.660
274 Ce 1 12.000 6.653 6.005 0.648 -0.658
275 Ce 1 12.000 6.730 5.944 0.786 -0.674
276 Ce 1 12.000 6.725 5.947 0.779 -0.672
277 O 2 6.000 2.641 3.021 -0.381 0.338
278 O 2 6.000 2.628 3.035 -0.407 0.337
279 O 2 6.000 2.673 2.997 -0.324 0.330
280 O 2 6.000 2.666 3.000 -0.334 0.334
281 O 2 6.000 2.690 2.985 -0.296 0.325
282 O 2 6.000 2.665 3.005 -0.340 0.330
283 O 2 6.000 2.671 3.000 -0.329 0.330
284 O 2 6.000 2.636 3.027 -0.391 0.337
285 Ce 1 12.000 6.650 5.996 0.654 -0.645
286 Ce 1 12.000 6.651 6.006 0.645 -0.658
287 Ce 1 12.000 6.650 6.009 0.640 -0.659
288 Ce 1 12.000 6.729 5.950 0.779 -0.679
289 O 2 6.000 2.633 3.028 -0.395 0.338
290 O 2 6.000 2.678 2.991 -0.313 0.332
291 O 2 6.000 2.738 2.934 -0.195 0.328
292 O 2 6.000 2.637 3.022 -0.385 0.341
293 O 2 6.000 2.679 2.991 -0.311 0.330
294 O 2 6.000 2.669 3.001 -0.332 0.330
295 O 2 6.000 2.654 3.012 -0.359 0.334
296 O 2 6.000 2.640 3.027 -0.386 0.333
297 Ce 1 12.000 6.667 5.993 0.674 -0.660
298 Ce 1 12.000 6.655 6.012 0.643 -0.667
299 Ce 1 12.000 6.657 6.003 0.654 -0.661
300 Ce 1 12.000 6.728 5.951 0.777 -0.678
301 O 2 6.000 2.639 3.026 -0.387 0.336
302 O 2 6.000 2.668 2.999 -0.331 0.333
303 O 2 6.000 2.641 3.018 -0.377 0.341
304 O 2 6.000 2.676 2.995 -0.319 0.329
305 O 2 6.000 2.644 3.023 -0.379 0.334
306 O 2 6.000 2.693 2.972 -0.279 0.335
307 O 2 6.000 2.679 2.992 -0.313 0.329
308 O 2 6.000 2.672 3.000 -0.327 0.328
309 Ce 1 12.000 6.730 5.945 0.784 -0.675
310 Ce 1 12.000 6.729 5.945 0.784 -0.673
311 Ce 1 12.000 6.659 6.000 0.659 -0.658
312 Ce 1 12.000 6.731 5.929 0.803 -0.660
313 O 2 6.000 2.709 2.953 -0.244 0.337
314 O 2 6.000 2.758 2.916 -0.158 0.325
315 O 2 6.000 2.679 2.994 -0.316 0.327
316 O 2 6.000 2.672 2.995 -0.323 0.333
317 O 2 6.000 2.652 3.007 -0.356 0.341
318 O 2 6.000 2.668 3.002 -0.334 0.330
319 O 2 6.000 2.752 2.919 -0.167 0.329
320 O 2 6.000 2.754 2.920 -0.167 0.326
321 Ce 1 12.000 6.728 5.942 0.785 -0.670
322 Ce 1 12.000 6.656 5.997 0.659 -0.652
323 Ce 1 12.000 6.644 6.020 0.624 -0.664
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7650.156889928457531
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -7650.1568899285
Internal Pressure [bar] = 2994.2309728710
Real energy change = -0.0009757868
Predicted change in energy = -0.0025276694
Scaling factor = 0.0000000000
Step size = 0.0634058104
Trust radius = 1.8897261329
Decrease in energy = YES
Used time = 344.181
Convergence check :
Max. step size = 0.0634058104
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0066713447
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0109078297
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0012350531
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 2993.2177228710
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
CELL| Volume [angstrom^3]: 4774.958626
CELL| Vector a [angstrom]: 16.844 0.000 0.000 |a| = 16.843897
CELL| Vector b [angstrom]: -0.020 16.826 0.000 |b| = 16.826026
CELL| Vector c [angstrom]: 0.025 0.027 16.848 |c| = 16.847941
CELL| Angle (b,c), alpha [degree]: 89.907481
CELL| Angle (a,c), beta [degree]: 89.914542
CELL| Angle (a,b), gamma [degree]: 90.067105
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1949971 cutoff [a.u.] 250.00
count for grid 2: 1174001 cutoff [a.u.] 83.33
count for grid 3: 898703 cutoff [a.u.] 27.78
count for grid 4: 574500 cutoff [a.u.] 9.26
total gridlevel count : 4597175
PW_GRID| Information for grid number 37
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.2331E-02 Volume (a.u.^3) 32223.0184
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 600.0 600 600
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 38
PW_GRID| Number of the reference grid 37
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1310E-01 Volume (a.u.^3) 32223.0184
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 39
PW_GRID| Number of the reference grid 37
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7638E-01 Volume (a.u.^3) 32223.0184
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 40
PW_GRID| Number of the reference grid 37
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3536 Volume (a.u.^3) 32223.0184
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 37
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 38
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 39
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 40
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 14.9 0.00007984 -7650.1339142655 -7.65E+03
2 OT DIIS 0.80E-01 25.7 0.00003973 -7650.1408620920 -6.95E-03
3 OT DIIS 0.80E-01 25.7 0.00002626 -7650.1436329429 -2.77E-03
4 OT DIIS 0.80E-01 25.7 0.00002202 -7650.1457754576 -2.14E-03
5 OT DIIS 0.80E-01 25.7 0.00001751 -7650.1490825760 -3.31E-03
6 OT DIIS 0.80E-01 25.8 0.00001482 -7650.1516537524 -2.57E-03
7 OT DIIS 0.80E-01 25.8 0.00001290 -7650.1538386598 -2.18E-03
8 OT DIIS 0.80E-01 25.9 0.00001156 -7650.1557753622 -1.94E-03
9 OT DIIS 0.80E-01 25.8 0.00001101 -7650.1567718710 -9.97E-04
10 OT DIIS 0.80E-01 26.0 0.00001013 -7650.1586229320 -1.85E-03
11 OT DIIS 0.80E-01 26.3 0.00000939 -7650.1604424434 -1.82E-03
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -2585.9999999996 0.0000000004
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000004
Total charge density g-space grids: 0.0000000004
Overlap energy of the core charge distribution: 0.00000000003986
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4493.71889219968398
Hartree energy: 6464.28964028660812
Exchange-correlation energy: -1320.40168656561718
Total energy: -7650.16044244339537
outer SCF iter = 1 RMS gradient = 0.94E-05 energy = -7650.1604424434
outer SCF loop converged in 1 iterations or 11 steps
Integrated absolute spin density : 161.3574325822
Ideal and single determinant S**2 : 2.000000 68.100469
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_9.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_9.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.925592 5.052950 1.021458 0.872642
2 O 2 3.119383 3.396400 -0.515784 -0.277017
3 O 2 3.019750 3.485066 -0.504817 -0.465316
4 O 2 3.118044 3.396123 -0.514167 -0.278078
5 O 2 3.081476 3.445277 -0.526753 -0.363800
6 O 2 3.025015 3.481825 -0.506840 -0.456810
7 O 2 3.174532 3.354677 -0.529209 -0.180144
8 O 2 3.073827 3.448649 -0.522477 -0.374822
9 O 2 3.201605 3.331819 -0.533423 -0.130214
10 Ce 1 5.844295 5.106727 1.048978 0.737567
11 Ce 1 5.932184 5.044121 1.023695 0.888063
12 Ce 1 5.840014 5.106145 1.053841 0.733870
13 Ce 1 5.922169 5.051961 1.025870 0.870209
14 O 2 3.090182 3.436032 -0.526214 -0.345851
15 O 2 3.054858 3.463958 -0.518816 -0.409100
16 O 2 3.071372 3.451323 -0.522695 -0.379951
17 O 2 3.067692 3.452634 -0.520326 -0.384941
18 O 2 3.000771 3.498496 -0.499266 -0.497725
19 O 2 3.093773 3.431195 -0.524968 -0.337423
20 O 2 3.036735 3.473045 -0.509780 -0.436309
21 O 2 3.058302 3.457943 -0.516245 -0.399642
22 Ce 1 5.935395 5.042203 1.022402 0.893192
23 Ce 1 5.940744 5.041022 1.018234 0.899723
24 Ce 1 5.928000 5.046375 1.025625 0.881624
25 Ce 1 5.930492 5.048181 1.021327 0.882312
26 O 2 3.184621 3.348288 -0.532909 -0.163666
27 O 2 3.262004 3.266457 -0.528461 -0.004454
28 O 2 3.066708 3.456932 -0.523640 -0.390225
29 O 2 3.127517 3.394134 -0.521651 -0.266617
30 O 2 3.171728 3.364122 -0.535850 -0.192394
31 O 2 3.074294 3.447853 -0.522147 -0.373559
32 O 2 3.192450 3.326599 -0.519049 -0.134149
33 O 2 3.112030 3.402874 -0.514903 -0.290844
34 Ce 1 5.849543 5.099080 1.051377 0.750463
35 Ce 1 5.148397 5.780420 1.071183 -0.632023
36 Ce 1 5.843545 5.109465 1.046990 0.734080
37 Ce 1 5.840930 5.111557 1.047513 0.729373
38 O 2 3.120230 3.399477 -0.519706 -0.279247
39 O 2 3.146228 3.380186 -0.526414 -0.233957
40 O 2 3.176589 3.353223 -0.529812 -0.176633
41 O 2 3.154686 3.402375 -0.557061 -0.247689
42 O 2 3.163593 3.367656 -0.531248 -0.204063
43 O 2 3.106392 3.402504 -0.508895 -0.296112
44 O 2 3.080224 3.443761 -0.523985 -0.363537
45 O 2 3.072206 3.451595 -0.523800 -0.379389
46 Ce 1 5.153455 5.774476 1.072069 -0.621021
47 Ce 1 5.847391 5.089194 1.063414 0.758197
48 Ce 1 5.992341 5.068416 0.939243 0.923925
49 Ce 1 5.945143 5.040265 1.014592 0.904878
50 O 2 3.012670 3.488511 -0.501180 -0.475841
51 O 2 3.084520 3.439527 -0.524047 -0.355008
52 O 2 3.049643 3.463155 -0.512798 -0.413512
53 O 2 3.061195 3.458576 -0.519771 -0.397381
54 O 2 3.063496 3.462655 -0.526152 -0.399159
55 O 2 3.071341 3.451837 -0.523179 -0.380496
56 O 2 3.156393 3.372984 -0.529377 -0.216590
57 O 2 3.072008 3.451935 -0.523943 -0.379927
58 Ce 1 5.849683 5.099888 1.050429 0.749795
59 Ce 1 5.837556 5.102337 1.060107 0.735219
60 Ce 1 5.842303 5.105098 1.052600 0.737205
61 Ce 1 5.927762 5.046619 1.025619 0.881143
62 O 2 3.136119 3.381853 -0.517972 -0.245733
63 O 2 3.104078 3.458540 -0.562619 -0.354462
64 O 2 3.181107 3.387083 -0.568190 -0.205976
65 O 2 3.054707 3.491582 -0.546288 -0.436875
66 O 2 3.217946 3.314290 -0.532236 -0.096343
67 O 2 3.025779 3.477761 -0.503541 -0.451982
68 O 2 3.164399 3.359507 -0.523906 -0.195107
69 Ce 1 5.966976 5.091666 0.941358 0.875310
70 Ce 1 5.980160 5.087556 0.932283 0.892604
71 Ce 1 5.927374 5.035768 1.036858 0.891606
72 Ce 1 5.867932 5.073269 1.058799 0.794662
73 O 2 3.035550 3.475322 -0.510872 -0.439772
74 O 2 3.111260 3.400781 -0.512041 -0.289521
75 O 2 3.084809 3.439195 -0.524004 -0.354386
76 O 2 3.135659 3.379970 -0.515629 -0.244310
77 O 2 3.097522 3.419203 -0.516725 -0.321681
78 O 2 3.085878 3.437975 -0.523853 -0.352097
79 O 2 3.167919 3.363521 -0.531440 -0.195602
80 O 2 3.184386 3.349295 -0.533681 -0.164910
81 Ce 1 5.923789 5.048769 1.027442 0.875021
82 Ce 1 5.173773 5.767775 1.058452 -0.594003
83 Ce 1 5.930699 5.031835 1.037466 0.898865
84 Ce 1 5.160235 5.778522 1.061244 -0.618287
85 O 2 3.208261 3.325144 -0.533406 -0.116883
86 O 2 2.992453 3.504258 -0.496711 -0.511805
87 O 2 3.155552 3.370341 -0.525893 -0.214789
88 O 2 3.155703 3.372101 -0.527803 -0.216398
89 O 2 3.164667 3.368664 -0.533331 -0.203997
90 O 2 3.186174 3.344517 -0.530691 -0.158343
91 O 2 3.054209 3.463910 -0.518119 -0.409701
92 O 2 3.086107 3.441675 -0.527782 -0.355568
93 Ce 1 5.153937 5.781871 1.064192 -0.627934
94 Ce 1 5.843177 5.108018 1.048805 0.735159
95 Ce 1 5.835424 5.110826 1.053750 0.724598
96 Ce 1 5.927983 5.052056 1.019961 0.875927
97 O 2 3.096002 3.414544 -0.510546 -0.318542
98 O 2 3.071938 3.450721 -0.522659 -0.378783
99 O 2 3.118072 3.446001 -0.564073 -0.327929
100 O 2 3.043370 3.468852 -0.512222 -0.425481
101 O 2 3.058525 3.463084 -0.521609 -0.404559
102 O 2 3.095626 3.431601 -0.527227 -0.335976
103 O 2 3.080330 3.446582 -0.526911 -0.366252
104 O 2 3.051048 3.456870 -0.507919 -0.405822
105 Ce 1 5.862527 5.077099 1.060374 0.785428
106 Ce 1 5.848967 5.098175 1.052859 0.750792
107 Ce 1 5.845123 5.106139 1.048738 0.738984
108 Ce 1 5.923505 5.051140 1.025354 0.872365
109 O 2 3.171216 3.355049 -0.526265 -0.183833
110 O 2 3.031001 3.476501 -0.507502 -0.445500
111 O 2 3.107227 3.407458 -0.514685 -0.300231
112 O 2 3.046621 3.465789 -0.512410 -0.419168
113 O 2 3.073885 3.452991 -0.526876 -0.379106
114 O 2 3.173529 3.356525 -0.530055 -0.182996
115 O 2 3.081190 3.444391 -0.525581 -0.363201
116 O 2 3.144335 3.384458 -0.528793 -0.240123
117 Ce 1 5.930087 5.044315 1.025598 0.885772
118 Ce 1 5.933898 5.043416 1.022686 0.890482
119 Ce 1 5.846755 5.101691 1.051554 0.745064
120 Ce 1 5.842996 5.107221 1.049783 0.735775
121 O 2 3.031359 3.478720 -0.510079 -0.447362
122 O 2 3.036868 3.475957 -0.512825 -0.439090
123 O 2 3.077941 3.447890 -0.525830 -0.369949
124 O 2 3.077259 3.445145 -0.522404 -0.367886
125 O 2 3.077652 3.444682 -0.522334 -0.367030
126 O 2 3.059366 3.462185 -0.521551 -0.402820
127 O 2 3.074875 3.450386 -0.525260 -0.375511
128 O 2 3.033196 3.476822 -0.510017 -0.443626
129 Ce 1 5.854671 5.099270 1.046060 0.755401
130 Ce 1 5.855484 5.095954 1.048562 0.759530
131 Ce 1 5.856361 5.095577 1.048063 0.760784
132 Ce 1 5.921132 5.052233 1.026634 0.868899
133 O 2 3.070363 3.455827 -0.526190 -0.385465
134 O 2 3.081850 3.446422 -0.528271 -0.364572
135 O 2 3.054389 3.466171 -0.520560 -0.411782
136 O 2 3.037569 3.471869 -0.509438 -0.434301
137 O 2 3.056207 3.458805 -0.515011 -0.402598
138 O 2 3.013168 3.491418 -0.504586 -0.478250
139 O 2 3.037943 3.471751 -0.509694 -0.433808
140 O 2 3.032969 3.476504 -0.509474 -0.443535
141 Ce 1 5.858073 5.099236 1.042691 0.758837
142 Ce 1 5.931951 5.045198 1.022852 0.886753
143 Ce 1 5.935598 5.043744 1.020658 0.891855
144 Ce 1 5.848449 5.090578 1.060973 0.757871
145 O 2 3.173794 3.356512 -0.530306 -0.182718
146 O 2 3.181491 3.348011 -0.529502 -0.166520
147 O 2 2.992251 3.503721 -0.495972 -0.511469
148 O 2 3.021773 3.484359 -0.506131 -0.462586
149 O 2 3.030551 3.476649 -0.507200 -0.446098
150 O 2 3.043256 3.471107 -0.514363 -0.427851
151 O 2 3.182137 3.342038 -0.524175 -0.159900
152 O 2 3.155054 3.372316 -0.527371 -0.217262
153 Ce 1 5.938623 5.043613 1.017764 0.895010
154 Ce 1 5.929589 5.046330 1.024081 0.883258
155 Ce 1 5.847278 5.096392 1.056330 0.750886
156 Ce 1 5.927844 5.049409 1.022747 0.878435
157 O 2 3.043342 3.467798 -0.511140 -0.424456
158 O 2 3.157068 3.369078 -0.526145 -0.212010
159 O 2 3.086318 3.440327 -0.526645 -0.354009
160 O 2 3.142196 3.380149 -0.522345 -0.237953
161 O 2 3.101463 3.414704 -0.516167 -0.313241
162 O 2 3.065427 3.456767 -0.522193 -0.391340
163 O 2 3.184184 3.345778 -0.529962 -0.161594
164 O 2 3.059619 3.460092 -0.519711 -0.400472
165 Ce 1 5.849241 5.100154 1.050605 0.749087
166 Ce 1 5.164225 5.774431 1.061345 -0.610206
167 Ce 1 5.840405 5.113185 1.046410 0.727220
168 Ce 1 5.928612 5.050903 1.020485 0.877710
169 O 2 3.135117 3.388139 -0.523256 -0.253022
170 O 2 3.101099 3.460479 -0.561577 -0.359380
171 O 2 3.056743 3.463746 -0.520488 -0.407003
172 O 2 3.089483 3.438970 -0.528453 -0.349487
173 O 2 3.039025 3.479797 -0.518822 -0.440772
174 O 2 3.056958 3.456648 -0.513606 -0.399690
175 O 2 3.084495 3.438203 -0.522699 -0.353708
176 O 2 3.038057 3.465789 -0.503846 -0.427732
177 Ce 1 5.856921 5.099870 1.043209 0.757050
178 Ce 1 5.861008 5.075845 1.063147 0.785162
179 Ce 1 5.846748 5.103543 1.049710 0.743205
180 Ce 1 5.966511 5.097294 0.936195 0.869216
181 O 2 3.094778 3.413795 -0.508573 -0.319017
182 O 2 3.171903 3.355122 -0.527025 -0.183219
183 O 2 3.064828 3.452228 -0.517055 -0.387400
184 O 2 3.113750 3.400667 -0.514418 -0.286917
185 O 2 3.170504 3.358786 -0.529290 -0.188282
186 O 2 3.083500 3.443557 -0.527057 -0.360057
187 O 2 3.170284 3.358962 -0.529246 -0.188678
188 O 2 3.028393 3.477451 -0.505844 -0.449057
189 Ce 1 5.933227 5.041813 1.024960 0.891415
190 Ce 1 5.171554 5.767239 1.061207 -0.595685
191 Ce 1 5.838363 5.111815 1.049823 0.726548
192 Ce 1 5.917796 5.051799 1.030405 0.865998
193 O 2 3.199771 3.323804 -0.523575 -0.124033
194 O 2 3.170230 3.359338 -0.529568 -0.189108
195 O 2 3.161823 3.367512 -0.529335 -0.205689
196 O 2 3.081511 3.443795 -0.525306 -0.362285
197 O 2 3.061603 3.455870 -0.517473 -0.394267
198 O 2 3.162126 3.363360 -0.525486 -0.201234
199 O 2 3.149193 3.378213 -0.527407 -0.229020
200 O 2 3.250610 3.281799 -0.532409 -0.031188
201 Ce 1 5.858040 5.091004 1.050956 0.767036
202 Ce 1 5.860448 5.090159 1.049394 0.770289
203 Ce 1 5.840394 5.108322 1.051284 0.732073
204 Ce 1 5.859008 5.080296 1.060695 0.778712
205 O 2 3.088466 3.438723 -0.527189 -0.350257
206 O 2 3.073675 3.449495 -0.523170 -0.375821
207 O 2 3.166388 3.361003 -0.527391 -0.194615
208 O 2 3.181656 3.350057 -0.531713 -0.168400
209 O 2 3.164223 3.366139 -0.530362 -0.201916
210 O 2 3.186936 3.347651 -0.534587 -0.160714
211 O 2 3.083863 3.442431 -0.526295 -0.358568
212 O 2 3.042421 3.463867 -0.506287 -0.421446
213 Ce 1 5.160982 5.772250 1.066768 -0.611267
214 Ce 1 5.845331 5.102841 1.051828 0.742490
215 Ce 1 5.834594 5.105126 1.060280 0.729469
216 Ce 1 5.930617 5.042057 1.027326 0.888560
217 O 2 3.065600 3.455037 -0.520637 -0.389437
218 O 2 3.072099 3.450137 -0.522237 -0.378038
219 O 2 3.070147 3.451279 -0.521426 -0.381132
220 O 2 3.063316 3.458304 -0.521620 -0.394989
221 O 2 3.020365 3.484460 -0.504825 -0.464095
222 O 2 3.054646 3.462633 -0.517279 -0.407988
223 O 2 3.042068 3.467614 -0.509683 -0.425546
224 O 2 3.072633 3.450349 -0.522982 -0.377717
225 Ce 1 5.935334 5.038890 1.025776 0.896444
226 Ce 1 5.853150 5.105166 1.041684 0.747985
227 Ce 1 5.846921 5.106028 1.047050 0.740893
228 Ce 1 5.860194 5.091726 1.048080 0.768468
229 O 2 3.025480 3.484714 -0.510195 -0.459234
230 O 2 3.040973 3.469877 -0.510849 -0.428904
231 O 2 3.051453 3.468337 -0.519790 -0.416885
232 O 2 3.052085 3.467860 -0.519945 -0.415775
233 O 2 3.042520 3.468657 -0.511177 -0.426136
234 O 2 3.017318 3.485530 -0.502848 -0.468212
235 O 2 3.028997 3.480789 -0.509786 -0.451791
236 O 2 3.055750 3.465347 -0.521097 -0.409597
237 Ce 1 5.853179 5.101083 1.045738 0.752096
238 Ce 1 5.939955 5.039415 1.020631 0.900540
239 Ce 1 5.855716 5.106447 1.037837 0.749269
240 Ce 1 5.926080 5.048749 1.025171 0.877331
241 O 2 3.033046 3.479553 -0.512599 -0.446507
242 O 2 3.072130 3.449874 -0.522004 -0.377743
243 O 2 3.157270 3.374479 -0.531749 -0.217209
244 O 2 3.184098 3.349913 -0.534012 -0.165815
245 O 2 3.131924 3.385039 -0.516963 -0.253115
246 O 2 3.133597 3.383552 -0.517149 -0.249954
247 O 2 3.074780 3.448203 -0.522983 -0.373422
248 O 2 3.054183 3.461025 -0.515208 -0.406841
249 Ce 1 5.163431 5.776199 1.060370 -0.612768
250 Ce 1 5.927656 5.043984 1.028360 0.883672
251 Ce 1 5.850025 5.103562 1.046413 0.746463
252 Ce 1 5.935321 5.045777 1.018901 0.889544
253 O 2 3.079661 3.445857 -0.525518 -0.366195
254 O 2 3.066218 3.456004 -0.522222 -0.389786
255 O 2 3.036517 3.474957 -0.511474 -0.438441
256 O 2 3.084494 3.442462 -0.526956 -0.357968
257 O 2 3.190958 3.338782 -0.529740 -0.147824
258 O 2 3.034514 3.473837 -0.508351 -0.439322
259 O 2 3.015594 3.488687 -0.504280 -0.473093
260 O 2 3.064021 3.455706 -0.519727 -0.391685
261 Ce 1 5.847483 5.099429 1.053088 0.748053
262 Ce 1 5.854460 5.098403 1.047137 0.756057
263 Ce 1 5.935770 5.042168 1.022062 0.893601
264 Ce 1 5.936647 5.040891 1.022462 0.895755
265 O 2 3.042143 3.470063 -0.512207 -0.427920
266 O 2 3.080430 3.446157 -0.526588 -0.365727
267 O 2 3.037905 3.473025 -0.510930 -0.435121
268 O 2 3.155251 3.370345 -0.525597 -0.215094
269 O 2 3.090259 3.434820 -0.525079 -0.344561
270 O 2 3.044776 3.470700 -0.515476 -0.425924
271 O 2 3.042111 3.470878 -0.512990 -0.428767
272 O 2 3.069551 3.454335 -0.523886 -0.384785
273 Ce 1 5.846643 5.107049 1.046308 0.739595
274 Ce 1 5.853761 5.098534 1.047705 0.755227
275 Ce 1 5.930137 5.044970 1.024893 0.885167
276 Ce 1 5.931432 5.046630 1.021937 0.884802
277 O 2 3.034777 3.475990 -0.510767 -0.441213
278 O 2 3.018585 3.489636 -0.508222 -0.471051
279 O 2 3.071055 3.451224 -0.522279 -0.380170
280 O 2 3.067136 3.452059 -0.519195 -0.384923
281 O 2 3.093955 3.439383 -0.533339 -0.345428
282 O 2 3.065081 3.456569 -0.521650 -0.391488
283 O 2 3.070574 3.454013 -0.524587 -0.383439
284 O 2 3.027419 3.481106 -0.508525 -0.453687
285 Ce 1 5.848451 5.091555 1.059994 0.756896
286 Ce 1 5.848839 5.099367 1.051794 0.749472
287 Ce 1 5.857280 5.097937 1.044784 0.759343
288 Ce 1 5.931829 5.048519 1.019652 0.883310
289 O 2 3.022214 3.484371 -0.506584 -0.462157
290 O 2 3.082141 3.442635 -0.524776 -0.360495
291 O 2 3.147280 3.379002 -0.526282 -0.231722
292 O 2 3.032328 3.476394 -0.508721 -0.444066
293 O 2 3.084723 3.442567 -0.527290 -0.357845
294 O 2 3.068032 3.455139 -0.523171 -0.387107
295 O 2 3.044925 3.470242 -0.515167 -0.425317
296 O 2 3.035515 3.478669 -0.514184 -0.443154
297 Ce 1 5.858331 5.094567 1.047102 0.763764
298 Ce 1 5.852830 5.097345 1.049825 0.755486
299 Ce 1 5.858012 5.097131 1.044857 0.760881
300 Ce 1 5.930639 5.050303 1.019058 0.880336
301 O 2 3.030382 3.481293 -0.511675 -0.450911
302 O 2 3.067053 3.452952 -0.520005 -0.385898
303 O 2 3.031996 3.475312 -0.507308 -0.443316
304 O 2 3.079002 3.446724 -0.525726 -0.367723
305 O 2 3.032356 3.478599 -0.510955 -0.446244
306 O 2 3.100054 3.416121 -0.516175 -0.316066
307 O 2 3.077504 3.447939 -0.525443 -0.370436
308 O 2 3.069202 3.455107 -0.524309 -0.385906
309 Ce 1 5.929775 5.046598 1.023627 0.883177
310 Ce 1 5.935831 5.039588 1.024581 0.896243
311 Ce 1 5.853984 5.097529 1.048488 0.756455
312 Ce 1 5.925746 5.043228 1.031026 0.882519
313 O 2 3.117328 3.399360 -0.516689 -0.282032
314 O 2 3.165533 3.364934 -0.530467 -0.199402
315 O 2 3.079787 3.445929 -0.525716 -0.366141
316 O 2 3.071630 3.449532 -0.521162 -0.377902
317 O 2 3.046071 3.464641 -0.510712 -0.418571
318 O 2 3.065694 3.455739 -0.521432 -0.390045
319 O 2 3.168886 3.360516 -0.529403 -0.191630
320 O 2 3.170661 3.361183 -0.531844 -0.190523
321 Ce 1 5.930010 5.042272 1.027718 0.887739
322 Ce 1 5.848833 5.100836 1.050331 0.747996
323 Ce 1 5.844673 5.108020 1.047306 0.736653
# Total charge and spin 1294.000000 1292.000000 -0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.730 5.946 0.784 -0.676
2 O 2 6.000 2.712 2.950 -0.238 0.338
3 O 2 6.000 2.630 3.030 -0.401 0.340
4 O 2 6.000 2.711 2.950 -0.239 0.340
5 O 2 6.000 2.680 2.995 -0.315 0.325
6 O 2 6.000 2.634 3.028 -0.394 0.338
7 O 2 6.000 2.757 2.914 -0.157 0.328
8 O 2 6.000 2.674 2.998 -0.324 0.329
9 O 2 6.000 2.782 2.896 -0.114 0.322
10 Ce 1 12.000 6.655 6.005 0.650 -0.660
11 Ce 1 12.000 6.734 5.937 0.797 -0.672
12 Ce 1 12.000 6.655 5.995 0.660 -0.650
13 Ce 1 12.000 6.726 5.949 0.777 -0.675
14 O 2 6.000 2.686 2.985 -0.299 0.329
15 O 2 6.000 2.657 3.011 -0.354 0.332
16 O 2 6.000 2.672 3.000 -0.329 0.328
17 O 2 6.000 2.670 3.001 -0.331 0.329
18 O 2 6.000 2.616 3.044 -0.428 0.340
19 O 2 6.000 2.687 2.979 -0.292 0.334
20 O 2 6.000 2.642 3.019 -0.377 0.339
21 O 2 6.000 2.659 3.005 -0.346 0.336
22 Ce 1 12.000 6.731 5.946 0.785 -0.677
23 Ce 1 12.000 6.734 5.947 0.787 -0.680
24 Ce 1 12.000 6.727 5.940 0.787 -0.667
25 Ce 1 12.000 6.730 5.943 0.787 -0.674
26 O 2 6.000 2.764 2.907 -0.142 0.329
27 O 2 6.000 2.835 2.841 -0.006 0.324
28 O 2 6.000 2.667 3.004 -0.337 0.329
29 O 2 6.000 2.721 2.952 -0.231 0.328
30 O 2 6.000 2.756 2.922 -0.167 0.322
31 O 2 6.000 2.673 2.996 -0.323 0.330
32 O 2 6.000 2.776 2.891 -0.115 0.333
33 O 2 6.000 2.707 2.957 -0.249 0.336
34 Ce 1 12.000 6.654 6.003 0.651 -0.657
35 Ce 1 12.000 5.983 6.659 -0.676 -0.642
36 Ce 1 12.000 6.650 6.009 0.642 -0.659
37 Ce 1 12.000 6.652 6.005 0.646 -0.657
38 O 2 6.000 2.708 2.950 -0.242 0.342
39 O 2 6.000 2.733 2.936 -0.203 0.331
40 O 2 6.000 2.761 2.915 -0.154 0.325
41 O 2 6.000 2.746 2.962 -0.215 0.292
42 O 2 6.000 2.748 2.924 -0.176 0.328
43 O 2 6.000 2.701 2.956 -0.254 0.343
44 O 2 6.000 2.676 2.991 -0.315 0.332
45 O 2 6.000 2.672 3.000 -0.328 0.328
46 Ce 1 12.000 5.983 6.657 -0.675 -0.640
47 Ce 1 12.000 6.656 5.977 0.679 -0.633
48 Ce 1 12.000 6.730 5.870 0.860 -0.600
49 Ce 1 12.000 6.737 5.946 0.791 -0.683
50 O 2 6.000 2.623 3.033 -0.410 0.343
51 O 2 6.000 2.682 2.989 -0.307 0.329
52 O 2 6.000 2.654 3.010 -0.356 0.337
53 O 2 6.000 2.662 3.005 -0.343 0.333
54 O 2 6.000 2.664 3.008 -0.345 0.328
55 O 2 6.000 2.670 3.000 -0.330 0.329
56 O 2 6.000 2.741 2.930 -0.189 0.328
57 O 2 6.000 2.673 3.001 -0.328 0.326
58 Ce 1 12.000 6.656 6.002 0.655 -0.658
59 Ce 1 12.000 6.653 5.994 0.659 -0.646
60 Ce 1 12.000 6.649 5.999 0.650 -0.648
61 Ce 1 12.000 6.732 5.936 0.796 -0.668
62 O 2 6.000 2.727 2.938 -0.211 0.335
63 O 2 6.000 2.700 3.008 -0.308 0.292
64 O 2 6.000 2.765 2.944 -0.180 0.291
65 O 2 6.000 2.659 3.038 -0.379 0.303
66 O 2 6.000 2.794 2.879 -0.085 0.328
67 O 2 6.000 2.633 3.023 -0.389 0.344
68 O 2 6.000 2.747 2.917 -0.169 0.336
69 Ce 1 12.000 6.702 5.904 0.798 -0.606
70 Ce 1 12.000 6.710 5.914 0.796 -0.624
71 Ce 1 12.000 6.729 5.925 0.803 -0.654
72 Ce 1 12.000 6.667 5.972 0.695 -0.638
73 O 2 6.000 2.642 3.021 -0.379 0.337
74 O 2 6.000 2.707 2.956 -0.249 0.336
75 O 2 6.000 2.682 2.989 -0.306 0.329
76 O 2 6.000 2.728 2.938 -0.210 0.334
77 O 2 6.000 2.695 2.972 -0.277 0.333
78 O 2 6.000 2.683 2.987 -0.304 0.330
79 O 2 6.000 2.754 2.925 -0.171 0.321
80 O 2 6.000 2.764 2.909 -0.145 0.327
81 Ce 1 12.000 6.732 5.936 0.796 -0.668
82 Ce 1 12.000 6.004 6.661 -0.657 -0.665
83 Ce 1 12.000 6.728 5.921 0.807 -0.649
84 Ce 1 12.000 5.991 6.663 -0.672 -0.655
85 O 2 6.000 2.785 2.888 -0.103 0.328
86 O 2 6.000 2.608 3.050 -0.442 0.343
87 O 2 6.000 2.743 2.929 -0.187 0.328
88 O 2 6.000 2.742 2.930 -0.188 0.328
89 O 2 6.000 2.750 2.927 -0.177 0.323
90 O 2 6.000 2.768 2.906 -0.138 0.325
91 O 2 6.000 2.658 3.012 -0.354 0.330
92 O 2 6.000 2.683 2.990 -0.307 0.326
93 Ce 1 12.000 5.990 6.663 -0.673 -0.653
94 Ce 1 12.000 6.647 6.011 0.636 -0.659
95 Ce 1 12.000 6.651 5.999 0.652 -0.649
96 Ce 1 12.000 6.725 5.952 0.773 -0.676
97 O 2 6.000 2.691 2.964 -0.273 0.345
98 O 2 6.000 2.673 2.999 -0.327 0.328
99 O 2 6.000 2.712 2.996 -0.285 0.292
100 O 2 6.000 2.647 3.015 -0.368 0.338
101 O 2 6.000 2.659 3.008 -0.349 0.333
102 O 2 6.000 2.689 2.980 -0.291 0.332
103 O 2 6.000 2.679 2.996 -0.317 0.325
104 O 2 6.000 2.654 3.003 -0.349 0.343
105 Ce 1 12.000 6.660 5.974 0.687 -0.634
106 Ce 1 12.000 6.653 5.999 0.654 -0.653
107 Ce 1 12.000 6.650 6.006 0.645 -0.656
108 Ce 1 12.000 6.729 5.937 0.792 -0.666
109 O 2 6.000 2.755 2.913 -0.159 0.332
110 O 2 6.000 2.638 3.022 -0.385 0.340
111 O 2 6.000 2.704 2.962 -0.258 0.335
112 O 2 6.000 2.652 3.012 -0.360 0.336
113 O 2 6.000 2.673 3.001 -0.328 0.325
114 O 2 6.000 2.758 2.918 -0.160 0.323
115 O 2 6.000 2.679 2.993 -0.314 0.328
116 O 2 6.000 2.732 2.940 -0.208 0.328
117 Ce 1 12.000 6.729 5.938 0.791 -0.667
118 Ce 1 12.000 6.733 5.939 0.794 -0.673
119 Ce 1 12.000 6.652 6.004 0.648 -0.656
120 Ce 1 12.000 6.657 5.998 0.659 -0.655
121 O 2 6.000 2.637 3.024 -0.386 0.339
122 O 2 6.000 2.645 3.023 -0.379 0.332
123 O 2 6.000 2.676 2.997 -0.321 0.327
124 O 2 6.000 2.674 2.993 -0.318 0.333
125 O 2 6.000 2.676 2.993 -0.317 0.332
126 O 2 6.000 2.660 3.009 -0.349 0.330
127 O 2 6.000 2.674 2.999 -0.325 0.327
128 O 2 6.000 2.641 3.023 -0.382 0.336
129 Ce 1 12.000 6.652 6.010 0.642 -0.662
130 Ce 1 12.000 6.654 6.003 0.651 -0.657
131 Ce 1 12.000 6.656 5.998 0.658 -0.655
132 Ce 1 12.000 6.723 5.947 0.776 -0.670
133 O 2 6.000 2.671 3.005 -0.334 0.323
134 O 2 6.000 2.680 2.996 -0.316 0.324
135 O 2 6.000 2.657 3.014 -0.357 0.329
136 O 2 6.000 2.643 3.017 -0.374 0.340
137 O 2 6.000 2.657 3.005 -0.348 0.337
138 O 2 6.000 2.625 3.037 -0.413 0.338
139 O 2 6.000 2.644 3.018 -0.373 0.338
140 O 2 6.000 2.640 3.023 -0.383 0.337
141 Ce 1 12.000 6.652 6.009 0.643 -0.661
142 Ce 1 12.000 6.728 5.943 0.785 -0.671
143 Ce 1 12.000 6.730 5.950 0.780 -0.679
144 Ce 1 12.000 6.655 5.980 0.676 -0.635
145 O 2 6.000 2.756 2.915 -0.159 0.329
146 O 2 6.000 2.764 2.909 -0.145 0.327
147 O 2 6.000 2.608 3.049 -0.441 0.343
148 O 2 6.000 2.632 3.031 -0.399 0.336
149 O 2 6.000 2.638 3.022 -0.384 0.340
150 O 2 6.000 2.650 3.018 -0.368 0.332
151 O 2 6.000 2.763 2.902 -0.139 0.336
152 O 2 6.000 2.743 2.931 -0.188 0.327
153 Ce 1 12.000 6.730 5.953 0.777 -0.683
154 Ce 1 12.000 6.732 5.941 0.791 -0.673
155 Ce 1 12.000 6.648 5.996 0.651 -0.644
156 Ce 1 12.000 6.728 5.946 0.781 -0.674
157 O 2 6.000 2.648 3.013 -0.366 0.339
158 O 2 6.000 2.744 2.929 -0.185 0.327
159 O 2 6.000 2.682 2.988 -0.306 0.330
160 O 2 6.000 2.732 2.938 -0.206 0.330
161 O 2 6.000 2.697 2.967 -0.270 0.336
162 O 2 6.000 2.666 3.005 -0.339 0.330
163 O 2 6.000 2.765 2.906 -0.141 0.329
164 O 2 6.000 2.662 3.009 -0.346 0.329
165 Ce 1 12.000 6.653 6.005 0.648 -0.658
166 Ce 1 12.000 6.001 6.660 -0.658 -0.661
167 Ce 1 12.000 6.648 6.012 0.636 -0.659
168 Ce 1 12.000 6.729 5.945 0.784 -0.673
169 O 2 6.000 2.724 2.941 -0.218 0.335
170 O 2 6.000 2.698 3.010 -0.312 0.293
171 O 2 6.000 2.660 3.012 -0.353 0.328
172 O 2 6.000 2.684 2.987 -0.303 0.329
173 O 2 6.000 2.644 3.025 -0.381 0.330
174 O 2 6.000 2.658 3.003 -0.344 0.339
175 O 2 6.000 2.680 2.986 -0.307 0.334
176 O 2 6.000 2.642 3.010 -0.368 0.348
177 Ce 1 12.000 6.653 6.012 0.641 -0.665
178 Ce 1 12.000 6.665 5.964 0.700 -0.629
179 Ce 1 12.000 6.654 6.002 0.651 -0.656
180 Ce 1 12.000 6.703 5.917 0.786 -0.620
181 O 2 6.000 2.690 2.962 -0.273 0.348
182 O 2 6.000 2.756 2.915 -0.159 0.328
183 O 2 6.000 2.665 2.999 -0.334 0.337
184 O 2 6.000 2.709 2.955 -0.246 0.337
185 O 2 6.000 2.754 2.918 -0.164 0.328
186 O 2 6.000 2.682 2.993 -0.311 0.325
187 O 2 6.000 2.756 2.918 -0.163 0.326
188 O 2 6.000 2.638 3.023 -0.385 0.339
189 Ce 1 12.000 6.732 5.936 0.796 -0.668
190 Ce 1 12.000 6.005 6.658 -0.653 -0.663
191 Ce 1 12.000 6.646 6.005 0.641 -0.651
192 Ce 1 12.000 6.733 5.932 0.801 -0.664
193 O 2 6.000 2.783 2.889 -0.106 0.329
194 O 2 6.000 2.754 2.919 -0.164 0.327
195 O 2 6.000 2.748 2.926 -0.178 0.326
196 O 2 6.000 2.678 2.991 -0.313 0.330
197 O 2 6.000 2.662 3.002 -0.340 0.336
198 O 2 6.000 2.748 2.923 -0.174 0.329
199 O 2 6.000 2.737 2.935 -0.199 0.328
200 O 2 6.000 2.823 2.852 -0.028 0.325
201 Ce 1 12.000 6.663 5.988 0.674 -0.651
202 Ce 1 12.000 6.667 5.990 0.676 -0.657
203 Ce 1 12.000 6.653 5.998 0.655 -0.650
204 Ce 1 12.000 6.668 5.964 0.705 -0.632
205 O 2 6.000 2.683 2.986 -0.302 0.331
206 O 2 6.000 2.672 2.998 -0.326 0.331
207 O 2 6.000 2.752 2.921 -0.169 0.327
208 O 2 6.000 2.763 2.910 -0.147 0.327
209 O 2 6.000 2.748 2.923 -0.175 0.329
210 O 2 6.000 2.769 2.908 -0.140 0.323
211 O 2 6.000 2.681 2.991 -0.310 0.328
212 O 2 6.000 2.646 3.009 -0.363 0.345
213 Ce 1 12.000 5.994 6.658 -0.664 -0.652
214 Ce 1 12.000 6.652 6.006 0.646 -0.658
215 Ce 1 12.000 6.654 5.990 0.664 -0.645
216 Ce 1 12.000 6.736 5.927 0.809 -0.663
217 O 2 6.000 2.666 3.003 -0.337 0.332
218 O 2 6.000 2.671 2.999 -0.327 0.330
219 O 2 6.000 2.670 2.999 -0.329 0.331
220 O 2 6.000 2.664 3.007 -0.343 0.329
221 O 2 6.000 2.629 3.029 -0.400 0.341
222 O 2 6.000 2.657 3.009 -0.353 0.334
223 O 2 6.000 2.647 3.014 -0.367 0.339
224 O 2 6.000 2.671 2.998 -0.327 0.331
225 Ce 1 12.000 6.736 5.932 0.804 -0.669
226 Ce 1 12.000 6.649 6.018 0.631 -0.667
227 Ce 1 12.000 6.649 6.010 0.638 -0.659
228 Ce 1 12.000 6.664 5.991 0.673 -0.655
229 O 2 6.000 2.633 3.030 -0.397 0.337
230 O 2 6.000 2.646 3.015 -0.370 0.339
231 O 2 6.000 2.655 3.016 -0.361 0.329
232 O 2 6.000 2.655 3.016 -0.361 0.329
233 O 2 6.000 2.647 3.015 -0.368 0.339
234 O 2 6.000 2.627 3.031 -0.404 0.342
235 O 2 6.000 2.637 3.027 -0.390 0.336
236 O 2 6.000 2.659 3.014 -0.355 0.327
237 Ce 1 12.000 6.650 6.015 0.635 -0.665
238 Ce 1 12.000 6.732 5.942 0.790 -0.675
239 Ce 1 12.000 6.649 6.021 0.627 -0.670
240 Ce 1 12.000 6.729 5.944 0.784 -0.673
241 O 2 6.000 2.640 3.026 -0.386 0.335
242 O 2 6.000 2.671 2.997 -0.327 0.332
243 O 2 6.000 2.745 2.933 -0.189 0.322
244 O 2 6.000 2.766 2.910 -0.144 0.323
245 O 2 6.000 2.724 2.941 -0.217 0.335
246 O 2 6.000 2.725 2.940 -0.215 0.335
247 O 2 6.000 2.673 2.996 -0.323 0.331
248 O 2 6.000 2.656 3.007 -0.351 0.337
249 Ce 1 12.000 6.000 6.661 -0.660 -0.661
250 Ce 1 12.000 6.730 5.939 0.791 -0.668
251 Ce 1 12.000 6.651 6.008 0.643 -0.658
252 Ce 1 12.000 6.730 5.951 0.779 -0.681
253 O 2 6.000 2.678 2.994 -0.316 0.328
254 O 2 6.000 2.668 3.005 -0.337 0.328
255 O 2 6.000 2.642 3.021 -0.379 0.337
256 O 2 6.000 2.681 2.990 -0.310 0.329
257 O 2 6.000 2.771 2.900 -0.129 0.329
258 O 2 6.000 2.641 3.020 -0.379 0.339
259 O 2 6.000 2.626 3.035 -0.409 0.338
260 O 2 6.000 2.665 3.004 -0.339 0.331
261 Ce 1 12.000 6.654 5.996 0.658 -0.650
262 Ce 1 12.000 6.660 6.004 0.656 -0.663
263 Ce 1 12.000 6.729 5.944 0.785 -0.673
264 Ce 1 12.000 6.730 5.943 0.787 -0.673
265 O 2 6.000 2.647 3.016 -0.369 0.337
266 O 2 6.000 2.678 2.995 -0.317 0.327
267 O 2 6.000 2.644 3.020 -0.376 0.336
268 O 2 6.000 2.742 2.928 -0.186 0.330
269 O 2 6.000 2.684 2.982 -0.298 0.334
270 O 2 6.000 2.649 3.017 -0.367 0.334
271 O 2 6.000 2.647 3.017 -0.370 0.336
272 O 2 6.000 2.669 3.003 -0.333 0.328
273 Ce 1 12.000 6.648 6.010 0.638 -0.658
274 Ce 1 12.000 6.656 6.001 0.655 -0.657
275 Ce 1 12.000 6.731 5.941 0.789 -0.672
276 Ce 1 12.000 6.725 5.946 0.779 -0.671
277 O 2 6.000 2.641 3.022 -0.381 0.337
278 O 2 6.000 2.629 3.036 -0.407 0.335
279 O 2 6.000 2.671 2.999 -0.328 0.330
280 O 2 6.000 2.667 3.000 -0.333 0.333
281 O 2 6.000 2.688 2.987 -0.299 0.325
282 O 2 6.000 2.666 3.005 -0.338 0.329
283 O 2 6.000 2.669 3.002 -0.332 0.329
284 O 2 6.000 2.637 3.028 -0.391 0.335
285 Ce 1 12.000 6.651 5.990 0.661 -0.642
286 Ce 1 12.000 6.654 6.002 0.652 -0.657
287 Ce 1 12.000 6.653 6.004 0.649 -0.658
288 Ce 1 12.000 6.730 5.948 0.782 -0.678
289 O 2 6.000 2.632 3.031 -0.399 0.338
290 O 2 6.000 2.679 2.991 -0.312 0.330
291 O 2 6.000 2.735 2.936 -0.201 0.328
292 O 2 6.000 2.639 3.022 -0.383 0.339
293 O 2 6.000 2.681 2.990 -0.309 0.328
294 O 2 6.000 2.668 3.003 -0.335 0.330
295 O 2 6.000 2.649 3.016 -0.367 0.335
296 O 2 6.000 2.642 3.027 -0.384 0.331
297 Ce 1 12.000 6.669 5.989 0.680 -0.658
298 Ce 1 12.000 6.656 6.009 0.647 -0.665
299 Ce 1 12.000 6.660 5.999 0.661 -0.659
300 Ce 1 12.000 6.730 5.950 0.780 -0.680
301 O 2 6.000 2.637 3.027 -0.390 0.335
302 O 2 6.000 2.667 3.000 -0.333 0.333
303 O 2 6.000 2.638 3.021 -0.382 0.341
304 O 2 6.000 2.678 2.995 -0.318 0.327
305 O 2 6.000 2.640 3.026 -0.386 0.334
306 O 2 6.000 2.697 2.969 -0.272 0.333
307 O 2 6.000 2.675 2.996 -0.321 0.330
308 O 2 6.000 2.668 3.003 -0.335 0.329
309 Ce 1 12.000 6.730 5.944 0.786 -0.673
310 Ce 1 12.000 6.728 5.942 0.787 -0.670
311 Ce 1 12.000 6.655 6.000 0.655 -0.654
312 Ce 1 12.000 6.732 5.927 0.805 -0.659
313 O 2 6.000 2.711 2.954 -0.242 0.335
314 O 2 6.000 2.750 2.924 -0.174 0.327
315 O 2 6.000 2.678 2.995 -0.317 0.327
316 O 2 6.000 2.671 2.996 -0.326 0.333
317 O 2 6.000 2.649 3.010 -0.360 0.341
318 O 2 6.000 2.666 3.004 -0.337 0.330
319 O 2 6.000 2.753 2.920 -0.166 0.327
320 O 2 6.000 2.755 2.921 -0.166 0.325
321 Ce 1 12.000 6.729 5.940 0.789 -0.668
322 Ce 1 12.000 6.656 5.994 0.662 -0.649
323 Ce 1 12.000 6.648 6.015 0.633 -0.662
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7650.162059653712276
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = -7650.1620596537
Internal Pressure [bar] = 736.6722019242
Real energy change = -0.0051697253
Predicted change in energy = -0.0009746592
Scaling factor = 0.0000000000
Step size = 0.0236962725
Trust radius = 1.8897261329
Decrease in energy = YES
Used time = 369.438
Convergence check :
Max. step size = 0.0236962725
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0024926474
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0068034168
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0011252884
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 735.6589519242
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 10
--------------------------
CELL| Volume [angstrom^3]: 4790.269649
CELL| Vector a [angstrom]: 16.860 0.000 0.000 |a| = 16.860443
CELL| Vector b [angstrom]: -0.021 16.844 0.000 |b| = 16.843550
CELL| Vector c [angstrom]: 0.028 0.029 16.868 |c| = 16.867819
CELL| Angle (b,c), alpha [degree]: 89.901206
CELL| Angle (a,c), beta [degree]: 89.904346
CELL| Angle (a,b), gamma [degree]: 90.071190
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1948929 cutoff [a.u.] 250.00
count for grid 2: 1173818 cutoff [a.u.] 83.33
count for grid 3: 898080 cutoff [a.u.] 27.78
count for grid 4: 574129 cutoff [a.u.] 9.26
total gridlevel count : 4594956
PW_GRID| Information for grid number 41
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.2338E-02 Volume (a.u.^3) 32326.3423
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 600.0 600 600
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 42
PW_GRID| Number of the reference grid 41
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1314E-01 Volume (a.u.^3) 32326.3423
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 43
PW_GRID| Number of the reference grid 41
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7663E-01 Volume (a.u.^3) 32326.3423
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 44
PW_GRID| Number of the reference grid 41
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3547 Volume (a.u.^3) 32326.3423
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 41
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 42
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 43
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 44
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 14.9 0.00008608 -7650.1409010235 -7.65E+03
2 OT DIIS 0.80E-01 25.6 0.00004058 -7650.1488370293 -7.94E-03
3 OT DIIS 0.80E-01 25.7 0.00002573 -7650.1516115199 -2.77E-03
4 OT DIIS 0.80E-01 25.6 0.00002170 -7650.1534742292 -1.86E-03
5 OT DIIS 0.80E-01 25.6 0.00001722 -7650.1565299713 -3.06E-03
6 OT DIIS 0.80E-01 25.6 0.00001426 -7650.1591200368 -2.59E-03
7 OT DIIS 0.80E-01 25.7 0.00001226 -7650.1611385753 -2.02E-03
8 OT DIIS 0.80E-01 25.9 0.00001104 -7650.1627321477 -1.59E-03
9 OT DIIS 0.80E-01 25.6 0.00001051 -7650.1636302700 -8.98E-04
10 OT DIIS 0.80E-01 25.8 0.00000973 -7650.1651679306 -1.54E-03
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -2585.9999999996 0.0000000004
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000004
Total charge density g-space grids: 0.0000000004
Overlap energy of the core charge distribution: 0.00000000003552
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4494.02320317674821
Hartree energy: 6463.84021248280260
Exchange-correlation energy: -1320.26129522610518
Total energy: -7650.16516793062783
outer SCF iter = 1 RMS gradient = 0.97E-05 energy = -7650.1651679306
outer SCF loop converged in 1 iterations or 10 steps
Integrated absolute spin density : 162.8490128497
Ideal and single determinant S**2 : 2.000000 68.958963
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_10.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_10.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.925746 5.051241 1.023013 0.874505
2 O 2 3.114105 3.402949 -0.517054 -0.288844
3 O 2 3.015429 3.489330 -0.504759 -0.473901
4 O 2 3.118297 3.397213 -0.515510 -0.278915
5 O 2 3.074705 3.449952 -0.524657 -0.375247
6 O 2 3.026618 3.482177 -0.508795 -0.455559
7 O 2 3.173510 3.356275 -0.529784 -0.182765
8 O 2 3.072717 3.450951 -0.523668 -0.378233
9 O 2 3.202124 3.332958 -0.535082 -0.130834
10 Ce 1 5.850169 5.100742 1.049089 0.749427
11 Ce 1 5.931965 5.040909 1.027126 0.891056
12 Ce 1 5.845781 5.099871 1.054348 0.745910
13 Ce 1 5.922197 5.049500 1.028303 0.872697
14 O 2 3.085666 3.440557 -0.526223 -0.354891
15 O 2 3.051483 3.467285 -0.518768 -0.415802
16 O 2 3.068150 3.454983 -0.523132 -0.386833
17 O 2 3.063368 3.456977 -0.520345 -0.393609
18 O 2 3.001384 3.498790 -0.500174 -0.497406
19 O 2 3.092112 3.434040 -0.526152 -0.341929
20 O 2 3.039317 3.472920 -0.512237 -0.433602
21 O 2 3.055576 3.461924 -0.517501 -0.406348
22 Ce 1 5.940294 5.036665 1.023041 0.903628
23 Ce 1 5.942831 5.036777 1.020392 0.906054
24 Ce 1 5.930524 5.040741 1.028735 0.889783
25 Ce 1 5.931396 5.044568 1.024036 0.886829
26 O 2 3.181854 3.353300 -0.535154 -0.171447
27 O 2 3.268274 3.259857 -0.528130 0.008417
28 O 2 3.066728 3.458260 -0.524988 -0.391532
29 O 2 3.135406 3.390758 -0.526164 -0.255353
30 O 2 3.178677 3.360011 -0.538688 -0.181333
31 O 2 3.068665 3.452536 -0.521201 -0.383871
32 O 2 3.186712 3.332861 -0.519573 -0.146150
33 O 2 3.108926 3.406006 -0.514932 -0.297080
34 Ce 1 5.858185 5.089161 1.052654 0.769024
35 Ce 1 5.142579 5.783565 1.073856 -0.640985
36 Ce 1 5.847494 5.103050 1.049456 0.744443
37 Ce 1 5.843819 5.108158 1.048023 0.735661
38 O 2 3.118499 3.402816 -0.521316 -0.284317
39 O 2 3.144708 3.381977 -0.526685 -0.237269
40 O 2 3.183505 3.348432 -0.531937 -0.164926
41 O 2 3.147373 3.408524 -0.555897 -0.261151
42 O 2 3.160319 3.373004 -0.533323 -0.212685
43 O 2 3.111515 3.400806 -0.512322 -0.289291
44 O 2 3.080550 3.444808 -0.525358 -0.364258
45 O 2 3.069737 3.454411 -0.524149 -0.384674
46 Ce 1 5.146210 5.778130 1.075660 -0.631919
47 Ce 1 5.847773 5.084234 1.067992 0.763539
48 Ce 1 5.993219 5.066105 0.940675 0.927114
49 Ce 1 5.945900 5.036780 1.017320 0.909119
50 O 2 3.014818 3.488589 -0.503407 -0.473771
51 O 2 3.081432 3.443043 -0.524475 -0.361611
52 O 2 3.045429 3.468214 -0.513644 -0.422785
53 O 2 3.059399 3.460874 -0.520273 -0.401475
54 O 2 3.061473 3.465731 -0.527204 -0.404258
55 O 2 3.070480 3.454783 -0.525264 -0.384303
56 O 2 3.157303 3.372997 -0.530300 -0.215694
57 O 2 3.070640 3.453827 -0.524467 -0.383187
58 Ce 1 5.854091 5.093499 1.052410 0.760592
59 Ce 1 5.842365 5.096673 1.060962 0.745691
60 Ce 1 5.846894 5.099127 1.053978 0.747767
61 Ce 1 5.930146 5.042476 1.027378 0.887670
62 O 2 3.131783 3.387248 -0.519032 -0.255465
63 O 2 3.104545 3.459507 -0.564052 -0.354962
64 O 2 3.175514 3.392078 -0.567592 -0.216564
65 O 2 3.057916 3.491467 -0.549383 -0.433551
66 O 2 3.224271 3.309234 -0.533506 -0.084963
67 O 2 3.025842 3.479782 -0.505624 -0.453941
68 O 2 3.157326 3.367213 -0.524540 -0.209887
69 Ce 1 5.966392 5.090462 0.943146 0.875930
70 Ce 1 5.981629 5.083154 0.935218 0.898475
71 Ce 1 5.928997 5.030826 1.040177 0.898172
72 Ce 1 5.867485 5.069524 1.062991 0.797961
73 O 2 3.038440 3.475386 -0.513826 -0.436947
74 O 2 3.112192 3.401949 -0.514141 -0.289756
75 O 2 3.080897 3.443649 -0.524546 -0.362752
76 O 2 3.142095 3.374391 -0.516486 -0.232296
77 O 2 3.098251 3.420176 -0.518427 -0.321925
78 O 2 3.090361 3.436602 -0.526963 -0.346241
79 O 2 3.167474 3.365130 -0.532604 -0.197657
80 O 2 3.178295 3.356783 -0.535078 -0.178488
81 Ce 1 5.924102 5.046395 1.029504 0.877707
82 Ce 1 5.169242 5.769964 1.060794 -0.600723
83 Ce 1 5.932283 5.027276 1.040442 0.905007
84 Ce 1 5.157357 5.780588 1.062055 -0.623231
85 O 2 3.213645 3.321019 -0.534664 -0.107374
86 O 2 2.990669 3.507119 -0.497788 -0.516450
87 O 2 3.151324 3.376209 -0.527533 -0.224884
88 O 2 3.153238 3.374418 -0.527656 -0.221179
89 O 2 3.156680 3.375108 -0.531788 -0.218428
90 O 2 3.188775 3.343820 -0.532595 -0.155045
91 O 2 3.053257 3.465554 -0.518811 -0.412297
92 O 2 3.084203 3.444669 -0.528872 -0.360466
93 Ce 1 5.149290 5.784046 1.066664 -0.634756
94 Ce 1 5.846069 5.103036 1.050895 0.743033
95 Ce 1 5.839438 5.104726 1.055836 0.734711
96 Ce 1 5.930215 5.048787 1.020999 0.881428
97 O 2 3.091684 3.420825 -0.512509 -0.329141
98 O 2 3.072610 3.452347 -0.524957 -0.379738
99 O 2 3.119365 3.445247 -0.564612 -0.325882
100 O 2 3.045346 3.469390 -0.514736 -0.424044
101 O 2 3.063969 3.461814 -0.525784 -0.397845
102 O 2 3.097586 3.431777 -0.529363 -0.334192
103 O 2 3.075859 3.450931 -0.526790 -0.375072
104 O 2 3.049473 3.458700 -0.508173 -0.409226
105 Ce 1 5.864352 5.071047 1.064601 0.793305
106 Ce 1 5.852602 5.092494 1.054904 0.760108
107 Ce 1 5.847093 5.101703 1.051204 0.745391
108 Ce 1 5.923151 5.049830 1.027019 0.873321
109 O 2 3.169413 3.358212 -0.527625 -0.188798
110 O 2 3.026098 3.480705 -0.506803 -0.454608
111 O 2 3.102986 3.412079 -0.515065 -0.309093
112 O 2 3.042983 3.469309 -0.512291 -0.426326
113 O 2 3.077684 3.452394 -0.530078 -0.374711
114 O 2 3.176112 3.355245 -0.531357 -0.179133
115 O 2 3.075724 3.449108 -0.524832 -0.373384
116 O 2 3.139983 3.389132 -0.529115 -0.249149
117 Ce 1 5.931157 5.040191 1.028652 0.890966
118 Ce 1 5.936252 5.038804 1.024944 0.897447
119 Ce 1 5.854172 5.094158 1.051670 0.760015
120 Ce 1 5.846886 5.102451 1.050663 0.744435
121 O 2 3.034870 3.478256 -0.513126 -0.443386
122 O 2 3.032798 3.479470 -0.512268 -0.446673
123 O 2 3.077093 3.450516 -0.527609 -0.373422
124 O 2 3.070532 3.450623 -0.521155 -0.380092
125 O 2 3.074009 3.448510 -0.522519 -0.374500
126 O 2 3.057840 3.464706 -0.522546 -0.406866
127 O 2 3.073420 3.453266 -0.526686 -0.379846
128 O 2 3.027367 3.481340 -0.508707 -0.453973
129 Ce 1 5.863013 5.090641 1.046346 0.772372
130 Ce 1 5.861049 5.087648 1.051303 0.773400
131 Ce 1 5.862416 5.088759 1.048825 0.773657
132 Ce 1 5.924877 5.047802 1.027322 0.877075
133 O 2 3.063366 3.461529 -0.524895 -0.398164
134 O 2 3.077541 3.450535 -0.528076 -0.372993
135 O 2 3.045623 3.472905 -0.518528 -0.427281
136 O 2 3.041912 3.471173 -0.513085 -0.429261
137 O 2 3.059486 3.458139 -0.517625 -0.398653
138 O 2 3.008084 3.496098 -0.504183 -0.488014
139 O 2 3.030889 3.477985 -0.508875 -0.447096
140 O 2 3.030271 3.479682 -0.509953 -0.449410
141 Ce 1 5.864043 5.091532 1.044425 0.772512
142 Ce 1 5.934215 5.041593 1.024192 0.892621
143 Ce 1 5.940248 5.037599 1.022153 0.902649
144 Ce 1 5.854960 5.082692 1.062347 0.772268
145 O 2 3.174701 3.357175 -0.531876 -0.182475
146 O 2 3.182355 3.348581 -0.530936 -0.166226
147 O 2 2.988754 3.507249 -0.496003 -0.518496
148 O 2 3.019092 3.487625 -0.506717 -0.468533
149 O 2 3.031249 3.477345 -0.508595 -0.446096
150 O 2 3.041396 3.473253 -0.514648 -0.431857
151 O 2 3.183206 3.343308 -0.526514 -0.160102
152 O 2 3.170561 3.361202 -0.531763 -0.190641
153 Ce 1 5.941261 5.039295 1.019444 0.901967
154 Ce 1 5.930496 5.043984 1.025520 0.886512
155 Ce 1 5.852419 5.088009 1.059572 0.764410
156 Ce 1 5.927948 5.047443 1.024608 0.880505
157 O 2 3.035954 3.473873 -0.509828 -0.437919
158 O 2 3.157183 3.369851 -0.527034 -0.212668
159 O 2 3.082738 3.444327 -0.527065 -0.361589
160 O 2 3.142016 3.381345 -0.523361 -0.239328
161 O 2 3.100512 3.417987 -0.518499 -0.317475
162 O 2 3.060473 3.462248 -0.522721 -0.401775
163 O 2 3.186588 3.344950 -0.531538 -0.158362
164 O 2 3.057492 3.463101 -0.520593 -0.405609
165 Ce 1 5.851081 5.096372 1.052547 0.754710
166 Ce 1 5.158334 5.777674 1.063991 -0.619340
167 Ce 1 5.839957 5.110070 1.049973 0.729887
168 Ce 1 5.931759 5.046790 1.021452 0.884969
169 O 2 3.128130 3.396567 -0.524696 -0.268437
170 O 2 3.099764 3.462733 -0.562497 -0.362968
171 O 2 3.056401 3.465735 -0.522136 -0.409335
172 O 2 3.090972 3.440045 -0.531017 -0.349073
173 O 2 3.041930 3.479540 -0.521470 -0.437609
174 O 2 3.056365 3.459095 -0.515460 -0.402730
175 O 2 3.082588 3.440916 -0.523504 -0.358328
176 O 2 3.028733 3.473535 -0.502268 -0.444803
177 Ce 1 5.859732 5.094491 1.045778 0.765241
178 Ce 1 5.862626 5.070553 1.066821 0.792073
179 Ce 1 5.850306 5.098533 1.051161 0.751773
180 Ce 1 5.962523 5.096315 0.941162 0.866208
181 O 2 3.091558 3.420147 -0.511705 -0.328589
182 O 2 3.168787 3.358922 -0.527709 -0.190136
183 O 2 3.060161 3.456915 -0.517076 -0.396754
184 O 2 3.126325 3.391015 -0.517340 -0.264690
185 O 2 3.168163 3.362367 -0.530530 -0.194204
186 O 2 3.086636 3.442977 -0.529613 -0.356341
187 O 2 3.170755 3.358594 -0.529350 -0.187839
188 O 2 3.021870 3.483233 -0.505103 -0.461363
189 Ce 1 5.932807 5.039086 1.028107 0.893721
190 Ce 1 5.167579 5.767954 1.064467 -0.600374
191 Ce 1 5.839800 5.108972 1.051228 0.730828
192 Ce 1 5.917903 5.048941 1.033156 0.868962
193 O 2 3.204136 3.321370 -0.525506 -0.117234
194 O 2 3.173247 3.358199 -0.531445 -0.184952
195 O 2 3.166948 3.364213 -0.531161 -0.197266
196 O 2 3.079666 3.446743 -0.526409 -0.367077
197 O 2 3.058891 3.459655 -0.518546 -0.400764
198 O 2 3.158218 3.368696 -0.526915 -0.210478
199 O 2 3.151171 3.378031 -0.529202 -0.226860
200 O 2 3.258220 3.275028 -0.533247 -0.016808
201 Ce 1 5.860393 5.084904 1.054703 0.775489
202 Ce 1 5.862452 5.085019 1.052528 0.777433
203 Ce 1 5.840852 5.105057 1.054090 0.735795
204 Ce 1 5.859738 5.075870 1.064393 0.783868
205 O 2 3.089115 3.439828 -0.528943 -0.350713
206 O 2 3.076626 3.449367 -0.525993 -0.372742
207 O 2 3.166899 3.360592 -0.527491 -0.193693
208 O 2 3.186322 3.346466 -0.532788 -0.160144
209 O 2 3.169850 3.363436 -0.533286 -0.193586
210 O 2 3.182260 3.353549 -0.535809 -0.171289
211 O 2 3.081284 3.445325 -0.526609 -0.364040
212 O 2 3.037591 3.469299 -0.506890 -0.431708
213 Ce 1 5.157087 5.773944 1.068969 -0.616856
214 Ce 1 5.850782 5.095538 1.053680 0.755245
215 Ce 1 5.839161 5.100349 1.060490 0.738813
216 Ce 1 5.931538 5.038510 1.029951 0.893028
217 O 2 3.069589 3.454692 -0.524281 -0.385103
218 O 2 3.075971 3.448173 -0.524144 -0.372202
219 O 2 3.070592 3.452361 -0.522954 -0.381769
220 O 2 3.057124 3.464333 -0.521457 -0.407209
221 O 2 3.020838 3.485968 -0.506806 -0.465129
222 O 2 3.057096 3.462182 -0.519278 -0.405086
223 O 2 3.036576 3.472794 -0.509370 -0.436218
224 O 2 3.070665 3.453451 -0.524116 -0.382786
225 Ce 1 5.936634 5.034359 1.029007 0.902274
226 Ce 1 5.856194 5.100186 1.043621 0.756008
227 Ce 1 5.852588 5.098989 1.048423 0.753599
228 Ce 1 5.863445 5.086996 1.049559 0.776449
229 O 2 3.022389 3.488689 -0.511078 -0.466300
230 O 2 3.037291 3.474069 -0.511361 -0.436778
231 O 2 3.053057 3.468975 -0.522032 -0.415919
232 O 2 3.051409 3.469313 -0.520723 -0.417904
233 O 2 3.045661 3.468825 -0.514486 -0.423164
234 O 2 3.018011 3.486721 -0.504732 -0.468711
235 O 2 3.031128 3.480665 -0.511793 -0.449538
236 O 2 3.051847 3.469760 -0.521607 -0.417913
237 Ce 1 5.855027 5.096941 1.048032 0.758086
238 Ce 1 5.941508 5.035410 1.023082 0.906098
239 Ce 1 5.856875 5.100480 1.042646 0.756395
240 Ce 1 5.926852 5.045063 1.028085 0.881789
241 O 2 3.034954 3.480336 -0.515290 -0.445381
242 O 2 3.068924 3.454147 -0.523071 -0.385222
243 O 2 3.162313 3.371527 -0.533840 -0.209214
244 O 2 3.179829 3.354059 -0.533888 -0.174230
245 O 2 3.130422 3.386896 -0.517318 -0.256474
246 O 2 3.134462 3.384206 -0.518667 -0.249744
247 O 2 3.071505 3.452134 -0.523639 -0.380629
248 O 2 3.053221 3.462910 -0.516132 -0.409689
249 Ce 1 5.159039 5.778050 1.062912 -0.619011
250 Ce 1 5.930542 5.039307 1.030151 0.891235
251 Ce 1 5.853522 5.097415 1.049064 0.756107
252 Ce 1 5.936118 5.042661 1.021221 0.893457
253 O 2 3.076771 3.449152 -0.525923 -0.372381
254 O 2 3.066439 3.456509 -0.522948 -0.390070
255 O 2 3.035530 3.477077 -0.512607 -0.441547
256 O 2 3.085553 3.443704 -0.529257 -0.358151
257 O 2 3.192434 3.338695 -0.531129 -0.146261
258 O 2 3.028281 3.479246 -0.507527 -0.450965
259 O 2 3.010652 3.493612 -0.504264 -0.482960
260 O 2 3.063764 3.457549 -0.521313 -0.393785
261 Ce 1 5.852747 5.094162 1.053091 0.758584
262 Ce 1 5.853112 5.095830 1.051059 0.757282
263 Ce 1 5.938289 5.037874 1.023837 0.900415
264 Ce 1 5.935852 5.038893 1.025255 0.896959
265 O 2 3.046314 3.469285 -0.515599 -0.422970
266 O 2 3.079945 3.448152 -0.528097 -0.368207
267 O 2 3.037435 3.474440 -0.511875 -0.437005
268 O 2 3.156949 3.371281 -0.528230 -0.214332
269 O 2 3.086085 3.439939 -0.526023 -0.353854
270 O 2 3.045524 3.471368 -0.516892 -0.425844
271 O 2 3.044349 3.470986 -0.515335 -0.426637
272 O 2 3.064016 3.459062 -0.523077 -0.395046
273 Ce 1 5.851049 5.099974 1.048978 0.751075
274 Ce 1 5.859329 5.091669 1.049002 0.767660
275 Ce 1 5.930694 5.040976 1.028330 0.889718
276 Ce 1 5.933358 5.043321 1.023320 0.890037
277 O 2 3.031766 3.479161 -0.510927 -0.447396
278 O 2 3.020392 3.490341 -0.510733 -0.469949
279 O 2 3.073357 3.451382 -0.524739 -0.378025
280 O 2 3.064411 3.455030 -0.519441 -0.390619
281 O 2 3.097474 3.438628 -0.536102 -0.341154
282 O 2 3.060828 3.460180 -0.521008 -0.399353
283 O 2 3.067383 3.457946 -0.525329 -0.390563
284 O 2 3.027044 3.482585 -0.509629 -0.455541
285 Ce 1 5.852908 5.083924 1.063168 0.768985
286 Ce 1 5.854732 5.092545 1.052722 0.762187
287 Ce 1 5.862689 5.090126 1.047186 0.772563
288 Ce 1 5.931823 5.045772 1.022405 0.886051
289 O 2 3.023184 3.485935 -0.509119 -0.462751
290 O 2 3.082861 3.443988 -0.526849 -0.361128
291 O 2 3.144474 3.382633 -0.527107 -0.238159
292 O 2 3.030532 3.479468 -0.510000 -0.448936
293 O 2 3.090282 3.439856 -0.530138 -0.349575
294 O 2 3.065182 3.458977 -0.524159 -0.393796
295 O 2 3.037393 3.476446 -0.513840 -0.439053
296 O 2 3.039469 3.477635 -0.517103 -0.438166
297 Ce 1 5.853308 5.093822 1.052871 0.759486
298 Ce 1 5.854018 5.093852 1.052130 0.760166
299 Ce 1 5.860402 5.092007 1.047591 0.768395
300 Ce 1 5.930866 5.047975 1.021158 0.882891
301 O 2 3.022593 3.487350 -0.509942 -0.464757
302 O 2 3.069194 3.453639 -0.522833 -0.384445
303 O 2 3.027786 3.480208 -0.507993 -0.452422
304 O 2 3.081643 3.446264 -0.527907 -0.364621
305 O 2 3.028778 3.482212 -0.510990 -0.453434
306 O 2 3.102246 3.414982 -0.517228 -0.312736
307 O 2 3.077082 3.450677 -0.527759 -0.373595
308 O 2 3.071719 3.455520 -0.527238 -0.383801
309 Ce 1 5.931972 5.042452 1.025576 0.889520
310 Ce 1 5.937461 5.035170 1.027369 0.902291
311 Ce 1 5.853697 5.093648 1.052655 0.760049
312 Ce 1 5.925407 5.041167 1.033426 0.884240
313 O 2 3.104087 3.410834 -0.514921 -0.306747
314 O 2 3.162163 3.370565 -0.532728 -0.208402
315 O 2 3.075622 3.449888 -0.525510 -0.374266
316 O 2 3.072432 3.450158 -0.522591 -0.377726
317 O 2 3.044707 3.467584 -0.512291 -0.422877
318 O 2 3.060129 3.460208 -0.520337 -0.400079
319 O 2 3.174716 3.356724 -0.531440 -0.182009
320 O 2 3.167189 3.364681 -0.531870 -0.197493
321 Ce 1 5.933926 5.037649 1.028424 0.896277
322 Ce 1 5.851213 5.095350 1.053437 0.755864
323 Ce 1 5.848869 5.101962 1.049169 0.746907
# Total charge and spin 1294.000000 1292.000000 -0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.731 5.946 0.785 -0.677
2 O 2 6.000 2.708 2.956 -0.248 0.337
3 O 2 6.000 2.626 3.034 -0.408 0.340
4 O 2 6.000 2.711 2.951 -0.240 0.338
5 O 2 6.000 2.674 2.999 -0.325 0.327
6 O 2 6.000 2.635 3.028 -0.393 0.336
7 O 2 6.000 2.757 2.916 -0.159 0.327
8 O 2 6.000 2.673 3.000 -0.327 0.327
9 O 2 6.000 2.782 2.897 -0.114 0.321
10 Ce 1 12.000 6.659 5.999 0.661 -0.658
11 Ce 1 12.000 6.734 5.934 0.800 -0.668
12 Ce 1 12.000 6.660 5.988 0.672 -0.648
13 Ce 1 12.000 6.726 5.946 0.780 -0.672
14 O 2 6.000 2.682 2.989 -0.307 0.329
15 O 2 6.000 2.654 3.014 -0.360 0.332
16 O 2 6.000 2.669 3.004 -0.335 0.328
17 O 2 6.000 2.666 3.005 -0.339 0.328
18 O 2 6.000 2.616 3.044 -0.428 0.340
19 O 2 6.000 2.686 2.982 -0.296 0.332
20 O 2 6.000 2.645 3.019 -0.374 0.336
21 O 2 6.000 2.657 3.009 -0.352 0.333
22 Ce 1 12.000 6.734 5.940 0.794 -0.674
23 Ce 1 12.000 6.735 5.942 0.793 -0.677
24 Ce 1 12.000 6.729 5.934 0.795 -0.663
25 Ce 1 12.000 6.731 5.940 0.791 -0.671
26 O 2 6.000 2.762 2.911 -0.149 0.327
27 O 2 6.000 2.841 2.836 0.005 0.324
28 O 2 6.000 2.667 3.005 -0.339 0.328
29 O 2 6.000 2.727 2.949 -0.222 0.324
30 O 2 6.000 2.762 2.919 -0.157 0.320
31 O 2 6.000 2.669 3.001 -0.332 0.331
32 O 2 6.000 2.772 2.896 -0.125 0.332
33 O 2 6.000 2.705 2.960 -0.255 0.335
34 Ce 1 12.000 6.661 5.992 0.670 -0.653
35 Ce 1 12.000 5.976 6.661 -0.685 -0.637
36 Ce 1 12.000 6.653 6.002 0.651 -0.655
37 Ce 1 12.000 6.656 6.004 0.652 -0.659
38 O 2 6.000 2.707 2.953 -0.246 0.340
39 O 2 6.000 2.732 2.938 -0.206 0.330
40 O 2 6.000 2.767 2.911 -0.144 0.322
41 O 2 6.000 2.740 2.967 -0.227 0.293
42 O 2 6.000 2.745 2.929 -0.184 0.326
43 O 2 6.000 2.706 2.954 -0.249 0.340
44 O 2 6.000 2.676 2.992 -0.316 0.331
45 O 2 6.000 2.670 3.003 -0.333 0.327
46 Ce 1 12.000 5.975 6.659 -0.684 -0.634
47 Ce 1 12.000 6.654 5.971 0.683 -0.625
48 Ce 1 12.000 6.733 5.871 0.862 -0.603
49 Ce 1 12.000 6.738 5.943 0.796 -0.681
50 O 2 6.000 2.625 3.034 -0.409 0.341
51 O 2 6.000 2.679 2.992 -0.313 0.329
52 O 2 6.000 2.651 3.015 -0.364 0.333
53 O 2 6.000 2.661 3.007 -0.346 0.333
54 O 2 6.000 2.662 3.011 -0.349 0.327
55 O 2 6.000 2.670 3.004 -0.333 0.326
56 O 2 6.000 2.743 2.931 -0.188 0.327
57 O 2 6.000 2.672 3.003 -0.331 0.326
58 Ce 1 12.000 6.660 5.995 0.665 -0.655
59 Ce 1 12.000 6.657 5.988 0.669 -0.645
60 Ce 1 12.000 6.654 5.993 0.661 -0.647
61 Ce 1 12.000 6.734 5.933 0.801 -0.666
62 O 2 6.000 2.723 2.942 -0.219 0.334
63 O 2 6.000 2.701 3.009 -0.309 0.290
64 O 2 6.000 2.761 2.949 -0.189 0.290
65 O 2 6.000 2.663 3.039 -0.376 0.299
66 O 2 6.000 2.800 2.875 -0.075 0.326
67 O 2 6.000 2.633 3.025 -0.391 0.342
68 O 2 6.000 2.741 2.923 -0.182 0.335
69 Ce 1 12.000 6.704 5.907 0.797 -0.611
70 Ce 1 12.000 6.714 5.911 0.802 -0.625
71 Ce 1 12.000 6.728 5.919 0.809 -0.648
72 Ce 1 12.000 6.665 5.966 0.699 -0.632
73 O 2 6.000 2.645 3.022 -0.377 0.334
74 O 2 6.000 2.707 2.957 -0.250 0.335
75 O 2 6.000 2.679 2.993 -0.314 0.327
76 O 2 6.000 2.735 2.934 -0.199 0.332
77 O 2 6.000 2.696 2.973 -0.277 0.331
78 O 2 6.000 2.687 2.986 -0.299 0.327
79 O 2 6.000 2.755 2.927 -0.172 0.319
80 O 2 6.000 2.759 2.915 -0.156 0.326
81 Ce 1 12.000 6.732 5.933 0.799 -0.665
82 Ce 1 12.000 5.999 6.663 -0.664 -0.663
83 Ce 1 12.000 6.730 5.916 0.815 -0.646
84 Ce 1 12.000 5.988 6.666 -0.677 -0.654
85 O 2 6.000 2.790 2.884 -0.094 0.326
86 O 2 6.000 2.606 3.053 -0.447 0.341
87 O 2 6.000 2.739 2.935 -0.195 0.326
88 O 2 6.000 2.740 2.933 -0.192 0.327
89 O 2 6.000 2.743 2.933 -0.190 0.324
90 O 2 6.000 2.771 2.906 -0.135 0.323
91 O 2 6.000 2.658 3.014 -0.356 0.329
92 O 2 6.000 2.682 2.993 -0.311 0.324
93 Ce 1 12.000 5.985 6.664 -0.679 -0.649
94 Ce 1 12.000 6.648 6.006 0.642 -0.655
95 Ce 1 12.000 6.654 5.992 0.662 -0.645
96 Ce 1 12.000 6.727 5.950 0.777 -0.677
97 O 2 6.000 2.687 2.969 -0.282 0.344
98 O 2 6.000 2.674 3.001 -0.328 0.325
99 O 2 6.000 2.713 2.996 -0.283 0.292
100 O 2 6.000 2.649 3.016 -0.366 0.335
101 O 2 6.000 2.665 3.008 -0.343 0.328
102 O 2 6.000 2.690 2.980 -0.290 0.330
103 O 2 6.000 2.675 3.000 -0.325 0.325
104 O 2 6.000 2.652 3.004 -0.352 0.343
105 Ce 1 12.000 6.661 5.966 0.695 -0.627
106 Ce 1 12.000 6.656 5.993 0.662 -0.649
107 Ce 1 12.000 6.651 6.002 0.649 -0.652
108 Ce 1 12.000 6.729 5.937 0.793 -0.666
109 O 2 6.000 2.754 2.917 -0.163 0.330
110 O 2 6.000 2.634 3.027 -0.392 0.339
111 O 2 6.000 2.700 2.966 -0.266 0.334
112 O 2 6.000 2.649 3.016 -0.367 0.335
113 O 2 6.000 2.676 3.001 -0.325 0.322
114 O 2 6.000 2.761 2.918 -0.157 0.322
115 O 2 6.000 2.675 2.998 -0.323 0.328
116 O 2 6.000 2.729 2.945 -0.216 0.326
117 Ce 1 12.000 6.729 5.933 0.796 -0.662
118 Ce 1 12.000 6.735 5.934 0.801 -0.670
119 Ce 1 12.000 6.657 5.996 0.662 -0.653
120 Ce 1 12.000 6.661 5.994 0.667 -0.654
121 O 2 6.000 2.641 3.024 -0.383 0.335
122 O 2 6.000 2.640 3.026 -0.386 0.334
123 O 2 6.000 2.675 2.999 -0.324 0.325
124 O 2 6.000 2.668 2.997 -0.329 0.334
125 O 2 6.000 2.672 2.996 -0.324 0.331
126 O 2 6.000 2.659 3.012 -0.353 0.329
127 O 2 6.000 2.672 3.002 -0.330 0.326
128 O 2 6.000 2.636 3.027 -0.391 0.337
129 Ce 1 12.000 6.659 6.001 0.658 -0.660
130 Ce 1 12.000 6.658 5.994 0.664 -0.651
131 Ce 1 12.000 6.661 5.991 0.670 -0.653
132 Ce 1 12.000 6.727 5.943 0.783 -0.670
133 O 2 6.000 2.665 3.011 -0.346 0.325
134 O 2 6.000 2.676 2.999 -0.323 0.324
135 O 2 6.000 2.650 3.020 -0.370 0.331
136 O 2 6.000 2.647 3.017 -0.370 0.336
137 O 2 6.000 2.660 3.005 -0.345 0.335
138 O 2 6.000 2.620 3.042 -0.422 0.338
139 O 2 6.000 2.638 3.023 -0.385 0.338
140 O 2 6.000 2.638 3.026 -0.388 0.337
141 Ce 1 12.000 6.657 6.001 0.656 -0.658
142 Ce 1 12.000 6.730 5.940 0.789 -0.670
143 Ce 1 12.000 6.732 5.943 0.789 -0.675
144 Ce 1 12.000 6.660 5.970 0.690 -0.631
145 O 2 6.000 2.757 2.915 -0.159 0.328
146 O 2 6.000 2.766 2.910 -0.144 0.324
147 O 2 6.000 2.606 3.053 -0.447 0.342
148 O 2 6.000 2.630 3.034 -0.404 0.336
149 O 2 6.000 2.639 3.023 -0.384 0.338
150 O 2 6.000 2.648 3.020 -0.372 0.332
151 O 2 6.000 2.764 2.903 -0.139 0.333
152 O 2 6.000 2.757 2.921 -0.165 0.322
153 Ce 1 12.000 6.731 5.948 0.783 -0.680
154 Ce 1 12.000 6.734 5.940 0.794 -0.674
155 Ce 1 12.000 6.651 5.986 0.665 -0.637
156 Ce 1 12.000 6.729 5.945 0.783 -0.674
157 O 2 6.000 2.641 3.019 -0.378 0.339
158 O 2 6.000 2.745 2.930 -0.185 0.325
159 O 2 6.000 2.679 2.992 -0.313 0.329
160 O 2 6.000 2.732 2.940 -0.207 0.328
161 O 2 6.000 2.697 2.970 -0.273 0.333
162 O 2 6.000 2.661 3.010 -0.348 0.329
163 O 2 6.000 2.767 2.905 -0.138 0.328
164 O 2 6.000 2.660 3.012 -0.351 0.328
165 Ce 1 12.000 6.653 6.001 0.652 -0.653
166 Ce 1 12.000 5.995 6.662 -0.667 -0.657
167 Ce 1 12.000 6.647 6.009 0.638 -0.655
168 Ce 1 12.000 6.732 5.942 0.790 -0.674
169 O 2 6.000 2.717 2.948 -0.231 0.335
170 O 2 6.000 2.697 3.012 -0.315 0.291
171 O 2 6.000 2.659 3.014 -0.355 0.327
172 O 2 6.000 2.686 2.989 -0.303 0.325
173 O 2 6.000 2.647 3.025 -0.378 0.329
174 O 2 6.000 2.658 3.005 -0.347 0.337
175 O 2 6.000 2.678 2.989 -0.311 0.333
176 O 2 6.000 2.634 3.017 -0.383 0.349
177 Ce 1 12.000 6.655 6.006 0.649 -0.662
178 Ce 1 12.000 6.665 5.959 0.706 -0.623
179 Ce 1 12.000 6.656 5.997 0.658 -0.653
180 Ce 1 12.000 6.700 5.919 0.781 -0.619
181 O 2 6.000 2.687 2.968 -0.281 0.344
182 O 2 6.000 2.754 2.919 -0.165 0.328
183 O 2 6.000 2.662 3.004 -0.342 0.335
184 O 2 6.000 2.719 2.946 -0.227 0.335
185 O 2 6.000 2.752 2.921 -0.169 0.326
186 O 2 6.000 2.685 2.993 -0.308 0.322
187 O 2 6.000 2.756 2.918 -0.162 0.326
188 O 2 6.000 2.632 3.028 -0.396 0.340
189 Ce 1 12.000 6.732 5.933 0.799 -0.664
190 Ce 1 12.000 6.001 6.659 -0.658 -0.659
191 Ce 1 12.000 6.648 6.002 0.646 -0.651
192 Ce 1 12.000 6.733 5.929 0.804 -0.661
193 O 2 6.000 2.786 2.886 -0.100 0.328
194 O 2 6.000 2.757 2.918 -0.161 0.324
195 O 2 6.000 2.752 2.923 -0.171 0.325
196 O 2 6.000 2.677 2.994 -0.317 0.329
197 O 2 6.000 2.660 3.006 -0.346 0.334
198 O 2 6.000 2.745 2.927 -0.182 0.328
199 O 2 6.000 2.738 2.935 -0.197 0.326
200 O 2 6.000 2.830 2.846 -0.016 0.324
201 Ce 1 12.000 6.664 5.981 0.683 -0.646
202 Ce 1 12.000 6.668 5.984 0.683 -0.652
203 Ce 1 12.000 6.652 5.995 0.657 -0.647
204 Ce 1 12.000 6.669 5.959 0.710 -0.627
205 O 2 6.000 2.684 2.987 -0.303 0.329
206 O 2 6.000 2.675 2.998 -0.323 0.327
207 O 2 6.000 2.753 2.922 -0.168 0.325
208 O 2 6.000 2.768 2.907 -0.140 0.325
209 O 2 6.000 2.753 2.921 -0.168 0.326
210 O 2 6.000 2.765 2.914 -0.149 0.321
211 O 2 6.000 2.679 2.994 -0.315 0.327
212 O 2 6.000 2.642 3.014 -0.372 0.344
213 Ce 1 12.000 5.990 6.660 -0.670 -0.650
214 Ce 1 12.000 6.657 5.999 0.658 -0.656
215 Ce 1 12.000 6.659 5.985 0.674 -0.644
216 Ce 1 12.000 6.738 5.924 0.814 -0.661
217 O 2 6.000 2.669 3.003 -0.334 0.329
218 O 2 6.000 2.674 2.997 -0.322 0.329
219 O 2 6.000 2.671 3.001 -0.330 0.329
220 O 2 6.000 2.659 3.013 -0.354 0.328
221 O 2 6.000 2.630 3.031 -0.401 0.339
222 O 2 6.000 2.659 3.009 -0.350 0.332
223 O 2 6.000 2.643 3.019 -0.376 0.338
224 O 2 6.000 2.670 3.001 -0.332 0.329
225 Ce 1 12.000 6.737 5.928 0.809 -0.665
226 Ce 1 12.000 6.651 6.013 0.638 -0.664
227 Ce 1 12.000 6.654 6.003 0.652 -0.657
228 Ce 1 12.000 6.668 5.987 0.680 -0.655
229 O 2 6.000 2.630 3.034 -0.404 0.336
230 O 2 6.000 2.642 3.019 -0.377 0.338
231 O 2 6.000 2.656 3.017 -0.361 0.327
232 O 2 6.000 2.654 3.017 -0.363 0.329
233 O 2 6.000 2.650 3.015 -0.365 0.335
234 O 2 6.000 2.628 3.032 -0.404 0.340
235 O 2 6.000 2.639 3.027 -0.388 0.334
236 O 2 6.000 2.655 3.018 -0.363 0.327
237 Ce 1 12.000 6.651 6.011 0.640 -0.663
238 Ce 1 12.000 6.734 5.938 0.796 -0.671
239 Ce 1 12.000 6.650 6.015 0.635 -0.665
240 Ce 1 12.000 6.730 5.941 0.789 -0.671
241 O 2 6.000 2.641 3.026 -0.385 0.333
242 O 2 6.000 2.669 3.002 -0.333 0.329
243 O 2 6.000 2.749 2.931 -0.182 0.320
244 O 2 6.000 2.763 2.914 -0.151 0.323
245 O 2 6.000 2.722 2.943 -0.220 0.335
246 O 2 6.000 2.725 2.940 -0.215 0.334
247 O 2 6.000 2.670 3.000 -0.329 0.330
248 O 2 6.000 2.655 3.009 -0.354 0.337
249 Ce 1 12.000 5.995 6.662 -0.667 -0.658
250 Ce 1 12.000 6.732 5.934 0.797 -0.666
251 Ce 1 12.000 6.653 6.002 0.652 -0.655
252 Ce 1 12.000 6.731 5.949 0.782 -0.680
253 O 2 6.000 2.675 2.997 -0.322 0.327
254 O 2 6.000 2.668 3.005 -0.337 0.327
255 O 2 6.000 2.642 3.023 -0.381 0.335
256 O 2 6.000 2.682 2.992 -0.310 0.326
257 O 2 6.000 2.772 2.901 -0.128 0.327
258 O 2 6.000 2.636 3.026 -0.389 0.338
259 O 2 6.000 2.622 3.040 -0.418 0.338
260 O 2 6.000 2.665 3.006 -0.341 0.329
261 Ce 1 12.000 6.659 5.991 0.668 -0.650
262 Ce 1 12.000 6.656 6.001 0.656 -0.657
263 Ce 1 12.000 6.730 5.940 0.791 -0.670
264 Ce 1 12.000 6.730 5.942 0.788 -0.672
265 O 2 6.000 2.651 3.016 -0.365 0.333
266 O 2 6.000 2.678 2.997 -0.319 0.325
267 O 2 6.000 2.644 3.021 -0.378 0.335
268 O 2 6.000 2.744 2.930 -0.186 0.327
269 O 2 6.000 2.681 2.987 -0.306 0.332
270 O 2 6.000 2.650 3.017 -0.367 0.332
271 O 2 6.000 2.649 3.017 -0.368 0.334
272 O 2 6.000 2.665 3.007 -0.342 0.328
273 Ce 1 12.000 6.651 6.002 0.649 -0.654
274 Ce 1 12.000 6.661 5.994 0.667 -0.655
275 Ce 1 12.000 6.731 5.937 0.794 -0.668
276 Ce 1 12.000 6.728 5.944 0.783 -0.672
277 O 2 6.000 2.639 3.025 -0.387 0.336
278 O 2 6.000 2.630 3.037 -0.406 0.333
279 O 2 6.000 2.673 3.000 -0.326 0.327
280 O 2 6.000 2.665 3.003 -0.338 0.332
281 O 2 6.000 2.691 2.987 -0.295 0.322
282 O 2 6.000 2.663 3.008 -0.345 0.329
283 O 2 6.000 2.667 3.006 -0.339 0.327
284 O 2 6.000 2.637 3.029 -0.393 0.334
285 Ce 1 12.000 6.654 5.981 0.673 -0.634
286 Ce 1 12.000 6.659 5.995 0.663 -0.654
287 Ce 1 12.000 6.657 5.996 0.662 -0.653
288 Ce 1 12.000 6.730 5.945 0.785 -0.676
289 O 2 6.000 2.632 3.032 -0.400 0.335
290 O 2 6.000 2.680 2.992 -0.313 0.328
291 O 2 6.000 2.733 2.939 -0.207 0.328
292 O 2 6.000 2.638 3.026 -0.388 0.336
293 O 2 6.000 2.686 2.988 -0.302 0.326
294 O 2 6.000 2.665 3.006 -0.342 0.329
295 O 2 6.000 2.643 3.022 -0.379 0.335
296 O 2 6.000 2.646 3.026 -0.380 0.328
297 Ce 1 12.000 6.663 5.988 0.675 -0.651
298 Ce 1 12.000 6.656 6.005 0.651 -0.661
299 Ce 1 12.000 6.661 5.994 0.668 -0.655
300 Ce 1 12.000 6.731 5.949 0.782 -0.679
301 O 2 6.000 2.630 3.032 -0.402 0.337
302 O 2 6.000 2.669 3.001 -0.332 0.329
303 O 2 6.000 2.635 3.025 -0.390 0.340
304 O 2 6.000 2.680 2.995 -0.315 0.324
305 O 2 6.000 2.637 3.029 -0.392 0.333
306 O 2 6.000 2.700 2.969 -0.269 0.332
307 O 2 6.000 2.674 2.998 -0.324 0.328
308 O 2 6.000 2.670 3.003 -0.333 0.327
309 Ce 1 12.000 6.732 5.939 0.792 -0.671
310 Ce 1 12.000 6.729 5.937 0.792 -0.667
311 Ce 1 12.000 6.653 5.995 0.658 -0.648
312 Ce 1 12.000 6.731 5.926 0.805 -0.657
313 O 2 6.000 2.700 2.964 -0.264 0.335
314 O 2 6.000 2.747 2.929 -0.182 0.325
315 O 2 6.000 2.674 2.998 -0.324 0.327
316 O 2 6.000 2.671 2.997 -0.326 0.332
317 O 2 6.000 2.648 3.012 -0.365 0.340
318 O 2 6.000 2.662 3.008 -0.346 0.330
319 O 2 6.000 2.759 2.917 -0.158 0.325
320 O 2 6.000 2.752 2.924 -0.172 0.324
321 Ce 1 12.000 6.732 5.935 0.797 -0.667
322 Ce 1 12.000 6.658 5.988 0.670 -0.645
323 Ce 1 12.000 6.650 6.008 0.642 -0.658
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7650.166792595546212
-------- Informations at step = 10 ------------
Optimization Method = BFGS
Total Energy = -7650.1667925955
Internal Pressure [bar] = -2065.2930170328
Real energy change = -0.0047329418
Predicted change in energy = -0.0019046655
Scaling factor = 0.0000000000
Step size = 0.0391184815
Trust radius = 1.8897261329
Decrease in energy = YES
Used time = 342.162
Convergence check :
Max. step size = 0.0391184815
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0046201422
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0077385026
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0009434964
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -2066.3062670328
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 11
--------------------------
CELL| Volume [angstrom^3]: 4789.562305
CELL| Vector a [angstrom]: 16.859 0.000 0.000 |a| = 16.858737
CELL| Vector b [angstrom]: -0.020 16.843 0.000 |b| = 16.842952
CELL| Vector c [angstrom]: 0.029 0.029 16.868 |c| = 16.867634
CELL| Angle (b,c), alpha [degree]: 89.901504
CELL| Angle (a,c), beta [degree]: 89.902624
CELL| Angle (a,b), gamma [degree]: 90.067844
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1948092 cutoff [a.u.] 250.00
count for grid 2: 1173258 cutoff [a.u.] 83.33
count for grid 3: 897495 cutoff [a.u.] 27.78
count for grid 4: 573764 cutoff [a.u.] 9.26
total gridlevel count : 4592609
PW_GRID| Information for grid number 45
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.2338E-02 Volume (a.u.^3) 32321.5689
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 600.0 600 600
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 46
PW_GRID| Number of the reference grid 45
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1314E-01 Volume (a.u.^3) 32321.5689
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 47
PW_GRID| Number of the reference grid 45
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7661E-01 Volume (a.u.^3) 32321.5689
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 48
PW_GRID| Number of the reference grid 45
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3547 Volume (a.u.^3) 32321.5689
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 45
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 46
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 47
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 48
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 15.1 0.00011296 -7650.1272052192 -7.65E+03
2 OT DIIS 0.80E-01 25.6 0.00004960 -7650.1405265258 -1.33E-02
3 OT DIIS 0.80E-01 25.6 0.00003045 -7650.1444737841 -3.95E-03
4 OT DIIS 0.80E-01 25.6 0.00002488 -7650.1469822780 -2.51E-03
5 OT DIIS 0.80E-01 25.6 0.00001932 -7650.1506805532 -3.70E-03
6 OT DIIS 0.80E-01 25.6 0.00001566 -7650.1536997989 -3.02E-03
7 OT DIIS 0.80E-01 25.6 0.00001344 -7650.1559000320 -2.20E-03
8 OT DIIS 0.80E-01 25.8 0.00001205 -7650.1576642697 -1.76E-03
9 OT DIIS 0.80E-01 25.7 0.00001142 -7650.1587482281 -1.08E-03
10 OT DIIS 0.80E-01 25.7 0.00001056 -7650.1604846778 -1.74E-03
11 OT DIIS 0.80E-01 26.2 0.00000995 -7650.1620380245 -1.55E-03
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -2585.9999999996 0.0000000004
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000004
Total charge density g-space grids: 0.0000000004
Overlap energy of the core charge distribution: 0.00000000003432
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4493.89404684603232
Hartree energy: 6463.96245699468727
Exchange-correlation energy: -1320.25125350118242
Total energy: -7650.16203802453856
outer SCF iter = 1 RMS gradient = 0.99E-05 energy = -7650.1620380245
outer SCF loop converged in 1 iterations or 11 steps
Integrated absolute spin density : 162.4678549863
Ideal and single determinant S**2 : 2.000000 68.732743
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_11.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_11.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.925210 5.051922 1.022868 0.873288
2 O 2 3.117984 3.400241 -0.518225 -0.282257
3 O 2 3.014046 3.489900 -0.503947 -0.475854
4 O 2 3.121670 3.394214 -0.515883 -0.272544
5 O 2 3.069500 3.453303 -0.522803 -0.383804
6 O 2 3.027388 3.481261 -0.508650 -0.453873
7 O 2 3.172196 3.357720 -0.529917 -0.185524
8 O 2 3.075945 3.448580 -0.524525 -0.372635
9 O 2 3.207334 3.329483 -0.536817 -0.122149
10 Ce 1 5.847458 5.103738 1.048804 0.743719
11 Ce 1 5.931228 5.042076 1.026695 0.889152
12 Ce 1 5.842523 5.102788 1.054688 0.739735
13 Ce 1 5.920645 5.049765 1.029589 0.870880
14 O 2 3.086886 3.439827 -0.526713 -0.352941
15 O 2 3.050903 3.467244 -0.518147 -0.416342
16 O 2 3.068304 3.455458 -0.523761 -0.387154
17 O 2 3.059672 3.459561 -0.519233 -0.399889
18 O 2 3.002720 3.497748 -0.500468 -0.495027
19 O 2 3.090035 3.435442 -0.525477 -0.345406
20 O 2 3.041520 3.471123 -0.512643 -0.429603
21 O 2 3.056651 3.461232 -0.517883 -0.404580
22 Ce 1 5.940605 5.036525 1.022870 0.904080
23 Ce 1 5.942395 5.037306 1.020299 0.905089
24 Ce 1 5.929336 5.041981 1.028683 0.887355
25 Ce 1 5.929908 5.045659 1.024433 0.884249
26 O 2 3.185466 3.350329 -0.535795 -0.164863
27 O 2 3.265664 3.262111 -0.527775 0.003552
28 O 2 3.070128 3.455882 -0.526010 -0.385754
29 O 2 3.142966 3.384926 -0.527892 -0.241960
30 O 2 3.170544 3.367861 -0.538405 -0.197317
31 O 2 3.065249 3.454652 -0.519901 -0.389403
32 O 2 3.196496 3.323806 -0.520302 -0.127310
33 O 2 3.106320 3.407621 -0.513941 -0.301301
34 Ce 1 5.853630 5.091600 1.054770 0.762030
35 Ce 1 5.142360 5.783904 1.073735 -0.641544
36 Ce 1 5.844903 5.104970 1.050128 0.739933
37 Ce 1 5.845901 5.107137 1.046962 0.738764
38 O 2 3.114121 3.406707 -0.520829 -0.292586
39 O 2 3.141538 3.383924 -0.525462 -0.242386
40 O 2 3.192747 3.339759 -0.532506 -0.147012
41 O 2 3.149264 3.407535 -0.556799 -0.258271
42 O 2 3.162092 3.372854 -0.534946 -0.210762
43 O 2 3.114074 3.398616 -0.512690 -0.284542
44 O 2 3.076196 3.447151 -0.523346 -0.370955
45 O 2 3.069503 3.454511 -0.524014 -0.385008
46 Ce 1 5.146430 5.777819 1.075751 -0.631389
47 Ce 1 5.844163 5.087644 1.068193 0.756519
48 Ce 1 5.995101 5.064134 0.940765 0.930967
49 Ce 1 5.946539 5.036158 1.017302 0.910381
50 O 2 3.018937 3.485749 -0.504687 -0.466812
51 O 2 3.082750 3.442337 -0.525087 -0.359587
52 O 2 3.044395 3.468441 -0.512836 -0.424046
53 O 2 3.060090 3.459947 -0.520037 -0.399857
54 O 2 3.058500 3.467349 -0.525850 -0.408849
55 O 2 3.072094 3.453110 -0.525203 -0.381016
56 O 2 3.159976 3.370204 -0.530180 -0.210228
57 O 2 3.067545 3.455906 -0.523452 -0.388361
58 Ce 1 5.851770 5.095133 1.053096 0.756637
59 Ce 1 5.842912 5.097243 1.059845 0.745669
60 Ce 1 5.849248 5.097454 1.053299 0.751794
61 Ce 1 5.928448 5.044591 1.026961 0.883858
62 O 2 3.127730 3.391322 -0.519052 -0.263592
63 O 2 3.115143 3.451860 -0.567003 -0.336717
64 O 2 3.177244 3.390070 -0.567314 -0.212826
65 O 2 3.068391 3.483336 -0.551727 -0.414945
66 O 2 3.220476 3.310796 -0.531272 -0.090320
67 O 2 3.030523 3.476375 -0.506898 -0.445852
68 O 2 3.156191 3.368012 -0.524203 -0.211821
69 Ce 1 5.969383 5.087930 0.942688 0.881453
70 Ce 1 5.985682 5.078948 0.935369 0.906734
71 Ce 1 5.927580 5.032335 1.040085 0.895245
72 Ce 1 5.865177 5.070996 1.063827 0.794181
73 O 2 3.041433 3.472795 -0.514228 -0.431361
74 O 2 3.118617 3.397243 -0.515860 -0.278626
75 O 2 3.079908 3.444400 -0.524308 -0.364492
76 O 2 3.142304 3.374226 -0.516529 -0.231922
77 O 2 3.100421 3.418539 -0.518960 -0.318118
78 O 2 3.082843 3.441296 -0.524139 -0.358453
79 O 2 3.165620 3.366357 -0.531977 -0.200736
80 O 2 3.179043 3.356527 -0.535570 -0.177484
81 Ce 1 5.924503 5.047573 1.027924 0.876930
82 Ce 1 5.168501 5.770370 1.061129 -0.601869
83 Ce 1 5.929295 5.029409 1.041295 0.899886
84 Ce 1 5.157919 5.779923 1.062158 -0.622003
85 O 2 3.212221 3.321590 -0.533810 -0.109369
86 O 2 2.990320 3.507154 -0.497474 -0.516833
87 O 2 3.153081 3.374648 -0.527729 -0.221567
88 O 2 3.147313 3.379653 -0.526966 -0.232340
89 O 2 3.148711 3.382178 -0.530890 -0.233467
90 O 2 3.187076 3.345040 -0.532116 -0.157964
91 O 2 3.054140 3.464770 -0.518910 -0.410630
92 O 2 3.085167 3.443813 -0.528980 -0.358647
93 Ce 1 5.150259 5.783010 1.066731 -0.632751
94 Ce 1 5.845569 5.102436 1.051995 0.743133
95 Ce 1 5.837349 5.106383 1.056268 0.730966
96 Ce 1 5.930000 5.049618 1.020381 0.880382
97 O 2 3.086613 3.425773 -0.512387 -0.339160
98 O 2 3.072457 3.451888 -0.524345 -0.379431
99 O 2 3.124788 3.440532 -0.565320 -0.315745
100 O 2 3.048674 3.466840 -0.515515 -0.418166
101 O 2 3.065020 3.460303 -0.525323 -0.395283
102 O 2 3.093331 3.434482 -0.527813 -0.341151
103 O 2 3.078803 3.448886 -0.527689 -0.370082
104 O 2 3.047938 3.459898 -0.507837 -0.411960
105 Ce 1 5.863395 5.072681 1.063924 0.790714
106 Ce 1 5.849125 5.095846 1.055029 0.753279
107 Ce 1 5.846909 5.102474 1.050617 0.744434
108 Ce 1 5.923417 5.050504 1.026079 0.872913
109 O 2 3.165380 3.361622 -0.527001 -0.196242
110 O 2 3.024565 3.481411 -0.505976 -0.456846
111 O 2 3.104008 3.410662 -0.514670 -0.306654
112 O 2 3.045186 3.467743 -0.512929 -0.422556
113 O 2 3.077528 3.452298 -0.529826 -0.374770
114 O 2 3.172899 3.357608 -0.530507 -0.184709
115 O 2 3.072890 3.451378 -0.524268 -0.378488
116 O 2 3.146190 3.384240 -0.530429 -0.238050
117 Ce 1 5.929970 5.042082 1.027949 0.887888
118 Ce 1 5.936354 5.038761 1.024885 0.897593
119 Ce 1 5.852032 5.095564 1.052403 0.756468
120 Ce 1 5.845469 5.103014 1.051517 0.742455
121 O 2 3.037654 3.476097 -0.513751 -0.438443
122 O 2 3.030755 3.481287 -0.512043 -0.450532
123 O 2 3.080603 3.448086 -0.528689 -0.367483
124 O 2 3.071051 3.450727 -0.521778 -0.379676
125 O 2 3.066105 3.453591 -0.519696 -0.387485
126 O 2 3.062225 3.461808 -0.524033 -0.399583
127 O 2 3.071833 3.454145 -0.525979 -0.382312
128 O 2 3.027104 3.482011 -0.509115 -0.454907
129 Ce 1 5.859069 5.093235 1.047696 0.765834
130 Ce 1 5.859645 5.088105 1.052250 0.771539
131 Ce 1 5.859388 5.091000 1.049612 0.768388
132 Ce 1 5.926200 5.046513 1.027287 0.879687
133 O 2 3.060095 3.463545 -0.523639 -0.403450
134 O 2 3.075057 3.452246 -0.527303 -0.377189
135 O 2 3.043225 3.473800 -0.517025 -0.430574
136 O 2 3.044680 3.468630 -0.513310 -0.423950
137 O 2 3.064806 3.454033 -0.518839 -0.389227
138 O 2 3.010729 3.494115 -0.504844 -0.483387
139 O 2 3.038422 3.473198 -0.511620 -0.434775
140 O 2 3.030767 3.479140 -0.509907 -0.448373
141 Ce 1 5.859064 5.096012 1.044924 0.763052
142 Ce 1 5.932559 5.043732 1.023708 0.888827
143 Ce 1 5.940527 5.037115 1.022358 0.903413
144 Ce 1 5.851548 5.084801 1.063650 0.766747
145 O 2 3.169501 3.362558 -0.532059 -0.193057
146 O 2 3.185184 3.346062 -0.531246 -0.160879
147 O 2 2.991189 3.505213 -0.496402 -0.514024
148 O 2 3.021957 3.485591 -0.507548 -0.463635
149 O 2 3.031226 3.477374 -0.508600 -0.446147
150 O 2 3.039872 3.473994 -0.513866 -0.434122
151 O 2 3.187418 3.339501 -0.526919 -0.152083
152 O 2 3.166911 3.363964 -0.530875 -0.197053
153 Ce 1 5.940393 5.039921 1.019686 0.900472
154 Ce 1 5.930622 5.045348 1.024030 0.885274
155 Ce 1 5.851268 5.087939 1.060793 0.763330
156 Ce 1 5.927920 5.048115 1.023964 0.879805
157 O 2 3.035034 3.474631 -0.509665 -0.439597
158 O 2 3.155145 3.372447 -0.527592 -0.217302
159 O 2 3.080207 3.445891 -0.526098 -0.365684
160 O 2 3.149433 3.375137 -0.524570 -0.225704
161 O 2 3.101827 3.416173 -0.518000 -0.314346
162 O 2 3.066924 3.457888 -0.524813 -0.390964
163 O 2 3.185382 3.346291 -0.531673 -0.160909
164 O 2 3.057214 3.463637 -0.520851 -0.406423
165 Ce 1 5.848414 5.099543 1.052043 0.748871
166 Ce 1 5.157810 5.777777 1.064413 -0.619967
167 Ce 1 5.836180 5.112432 1.051388 0.723749
168 Ce 1 5.930891 5.047770 1.021339 0.883121
169 O 2 3.127286 3.398891 -0.526177 -0.271605
170 O 2 3.105972 3.457654 -0.563626 -0.351683
171 O 2 3.063367 3.460641 -0.524008 -0.397274
172 O 2 3.089719 3.440516 -0.530235 -0.350797
173 O 2 3.044712 3.476885 -0.521597 -0.432172
174 O 2 3.059329 3.456965 -0.516294 -0.397636
175 O 2 3.083198 3.440166 -0.523364 -0.356968
176 O 2 3.025615 3.476069 -0.501684 -0.450454
177 Ce 1 5.857191 5.096110 1.046700 0.761081
178 Ce 1 5.861441 5.071518 1.067040 0.789923
179 Ce 1 5.848270 5.100640 1.051090 0.747630
180 Ce 1 5.964597 5.094355 0.941048 0.870242
181 O 2 3.088145 3.423985 -0.512130 -0.335841
182 O 2 3.168218 3.360070 -0.528288 -0.191851
183 O 2 3.049350 3.463770 -0.513121 -0.414420
184 O 2 3.133491 3.384751 -0.518242 -0.251260
185 O 2 3.165464 3.364361 -0.529825 -0.198898
186 O 2 3.087552 3.441935 -0.529487 -0.354383
187 O 2 3.165912 3.362036 -0.527948 -0.196123
188 O 2 3.021461 3.483427 -0.504888 -0.461966
189 Ce 1 5.932303 5.040527 1.027170 0.891776
190 Ce 1 5.168473 5.766819 1.064709 -0.598346
191 Ce 1 5.838431 5.110056 1.051513 0.728375
192 Ce 1 5.917755 5.049612 1.032632 0.868143
193 O 2 3.211397 3.315513 -0.526910 -0.104117
194 O 2 3.179220 3.353361 -0.532581 -0.174140
195 O 2 3.172534 3.360138 -0.532672 -0.187603
196 O 2 3.078751 3.446981 -0.525733 -0.368230
197 O 2 3.057313 3.460459 -0.517772 -0.403146
198 O 2 3.159008 3.369104 -0.528112 -0.210096
199 O 2 3.149747 3.378795 -0.528542 -0.229048
200 O 2 3.258616 3.272876 -0.531493 -0.014260
201 Ce 1 5.857092 5.086802 1.056106 0.770290
202 Ce 1 5.863430 5.084987 1.051583 0.778444
203 Ce 1 5.840366 5.105113 1.054521 0.735253
204 Ce 1 5.861081 5.075484 1.063435 0.785597
205 O 2 3.088353 3.440112 -0.528466 -0.351759
206 O 2 3.078107 3.447907 -0.526014 -0.369800
207 O 2 3.165731 3.360547 -0.526278 -0.194817
208 O 2 3.178533 3.352459 -0.530992 -0.173926
209 O 2 3.172036 3.361285 -0.533321 -0.189249
210 O 2 3.179287 3.356494 -0.535781 -0.177208
211 O 2 3.080711 3.445287 -0.525998 -0.364576
212 O 2 3.038148 3.469282 -0.507430 -0.431134
213 Ce 1 5.158622 5.772845 1.068533 -0.614223
214 Ce 1 5.850452 5.095777 1.053771 0.754675
215 Ce 1 5.837275 5.102310 1.060415 0.734965
216 Ce 1 5.929668 5.040897 1.029435 0.888771
217 O 2 3.076221 3.450131 -0.526352 -0.373910
218 O 2 3.075975 3.447634 -0.523609 -0.371658
219 O 2 3.069048 3.452797 -0.521845 -0.383749
220 O 2 3.058598 3.463248 -0.521846 -0.404650
221 O 2 3.023603 3.483993 -0.507596 -0.460390
222 O 2 3.057932 3.460905 -0.518837 -0.402973
223 O 2 3.034586 3.473925 -0.508510 -0.439339
224 O 2 3.073578 3.451216 -0.524794 -0.377638
225 Ce 1 5.935266 5.036372 1.028362 0.898894
226 Ce 1 5.854959 5.101474 1.043568 0.753485
227 Ce 1 5.851760 5.099283 1.048957 0.752477
228 Ce 1 5.863215 5.087579 1.049206 0.775636
229 O 2 3.026945 3.485306 -0.512251 -0.458361
230 O 2 3.037372 3.474045 -0.511418 -0.436673
231 O 2 3.056292 3.466065 -0.522357 -0.409773
232 O 2 3.049658 3.470117 -0.519774 -0.420459
233 O 2 3.051281 3.465034 -0.516315 -0.413753
234 O 2 3.020509 3.484913 -0.505422 -0.464405
235 O 2 3.032543 3.479606 -0.512150 -0.447063
236 O 2 3.058322 3.464931 -0.523253 -0.406608
237 Ce 1 5.853696 5.098921 1.047383 0.754776
238 Ce 1 5.941093 5.036532 1.022375 0.904561
239 Ce 1 5.852551 5.101996 1.045453 0.750556
240 Ce 1 5.925936 5.046818 1.027246 0.879117
241 O 2 3.039030 3.476909 -0.515939 -0.437880
242 O 2 3.067878 3.455005 -0.522882 -0.387127
243 O 2 3.163039 3.369752 -0.532791 -0.206713
244 O 2 3.175531 3.357983 -0.533514 -0.182453
245 O 2 3.125081 3.391342 -0.516423 -0.266261
246 O 2 3.140888 3.379399 -0.520287 -0.238512
247 O 2 3.071607 3.452309 -0.523915 -0.380702
248 O 2 3.057884 3.459538 -0.517423 -0.401654
249 Ce 1 5.159981 5.776528 1.063491 -0.616547
250 Ce 1 5.930459 5.039795 1.029746 0.890664
251 Ce 1 5.849645 5.099571 1.050784 0.750074
252 Ce 1 5.935016 5.043984 1.021000 0.891032
253 O 2 3.073403 3.451643 -0.525046 -0.378239
254 O 2 3.068015 3.455168 -0.523183 -0.387153
255 O 2 3.037355 3.475349 -0.512704 -0.437995
256 O 2 3.082595 3.445655 -0.528249 -0.363060
257 O 2 3.189311 3.340827 -0.530137 -0.151516
258 O 2 3.027350 3.479680 -0.507031 -0.452330
259 O 2 3.017363 3.489171 -0.506535 -0.471808
260 O 2 3.066116 3.455674 -0.521790 -0.389558
261 Ce 1 5.854855 5.094013 1.051132 0.760843
262 Ce 1 5.848898 5.099683 1.051419 0.749216
263 Ce 1 5.935931 5.038845 1.025224 0.897086
264 Ce 1 5.935660 5.040328 1.024012 0.895332
265 O 2 3.050374 3.466175 -0.516549 -0.415801
266 O 2 3.075324 3.450791 -0.526115 -0.375467
267 O 2 3.040526 3.472435 -0.512961 -0.431909
268 O 2 3.153988 3.373652 -0.527640 -0.219663
269 O 2 3.090071 3.437617 -0.527687 -0.347546
270 O 2 3.045281 3.471306 -0.516588 -0.426025
271 O 2 3.042826 3.471097 -0.513923 -0.428271
272 O 2 3.060574 3.460893 -0.521467 -0.400320
273 Ce 1 5.851086 5.099602 1.049312 0.751484
274 Ce 1 5.856713 5.093785 1.049502 0.762927
275 Ce 1 5.930290 5.041201 1.028509 0.889089
276 Ce 1 5.934166 5.043580 1.022254 0.890587
277 O 2 3.030538 3.479838 -0.510376 -0.449300
278 O 2 3.023725 3.488082 -0.511808 -0.464357
279 O 2 3.076359 3.449280 -0.525639 -0.372921
280 O 2 3.062004 3.456590 -0.518593 -0.394586
281 O 2 3.098423 3.437620 -0.536043 -0.339197
282 O 2 3.055994 3.463234 -0.519227 -0.407240
283 O 2 3.068302 3.457663 -0.525965 -0.389361
284 O 2 3.027421 3.481723 -0.509144 -0.454302
285 Ce 1 5.849768 5.085853 1.064379 0.763914
286 Ce 1 5.853656 5.093470 1.052874 0.760186
287 Ce 1 5.859723 5.091803 1.048474 0.767920
288 Ce 1 5.931249 5.046699 1.022052 0.884550
289 O 2 3.026657 3.483189 -0.509847 -0.456532
290 O 2 3.080497 3.445508 -0.526006 -0.365011
291 O 2 3.145407 3.381781 -0.527188 -0.236374
292 O 2 3.026041 3.482001 -0.508043 -0.455960
293 O 2 3.093906 3.437470 -0.531376 -0.343564
294 O 2 3.065926 3.458768 -0.524695 -0.392842
295 O 2 3.034886 3.477338 -0.512223 -0.442452
296 O 2 3.042056 3.475627 -0.517682 -0.433571
297 Ce 1 5.852755 5.095207 1.052038 0.757548
298 Ce 1 5.852521 5.095940 1.051540 0.756581
299 Ce 1 5.857872 5.094353 1.047775 0.763518
300 Ce 1 5.930325 5.048821 1.020854 0.881505
301 O 2 3.025853 3.485192 -0.511045 -0.459340
302 O 2 3.071239 3.451891 -0.523130 -0.380652
303 O 2 3.029994 3.478437 -0.508430 -0.448443
304 O 2 3.077041 3.448792 -0.525833 -0.371751
305 O 2 3.031953 3.479680 -0.511633 -0.447727
306 O 2 3.100190 3.416919 -0.517110 -0.316729
307 O 2 3.084137 3.446235 -0.530372 -0.362098
308 O 2 3.077678 3.451404 -0.529082 -0.373726
309 Ce 1 5.931599 5.043339 1.025062 0.888260
310 Ce 1 5.934320 5.037613 1.028067 0.896707
311 Ce 1 5.854849 5.092308 1.052842 0.762541
312 Ce 1 5.924604 5.043120 1.032276 0.881484
313 O 2 3.093755 3.419227 -0.512981 -0.325472
314 O 2 3.172480 3.362473 -0.534953 -0.189992
315 O 2 3.073759 3.451350 -0.525109 -0.377590
316 O 2 3.073917 3.448841 -0.522757 -0.374924
317 O 2 3.047974 3.465404 -0.513378 -0.417430
318 O 2 3.055792 3.462991 -0.518783 -0.407200
319 O 2 3.175124 3.354788 -0.529912 -0.179664
320 O 2 3.160992 3.369613 -0.530605 -0.208621
321 Ce 1 5.935664 5.037707 1.026629 0.897957
322 Ce 1 5.847674 5.098560 1.053766 0.749115
323 Ce 1 5.846388 5.103796 1.049816 0.742593
# Total charge and spin 1294.000000 1292.000000 -0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.730 5.946 0.784 -0.676
2 O 2 6.000 2.711 2.954 -0.242 0.335
3 O 2 6.000 2.625 3.034 -0.410 0.341
4 O 2 6.000 2.714 2.949 -0.235 0.337
5 O 2 6.000 2.669 3.002 -0.332 0.329
6 O 2 6.000 2.636 3.027 -0.392 0.337
7 O 2 6.000 2.756 2.917 -0.162 0.327
8 O 2 6.000 2.676 2.998 -0.322 0.326
9 O 2 6.000 2.787 2.894 -0.107 0.319
10 Ce 1 12.000 6.656 6.002 0.654 -0.657
11 Ce 1 12.000 6.732 5.934 0.798 -0.667
12 Ce 1 12.000 6.656 5.992 0.665 -0.648
13 Ce 1 12.000 6.725 5.947 0.779 -0.672
14 O 2 6.000 2.683 2.989 -0.305 0.328
15 O 2 6.000 2.654 3.014 -0.360 0.333
16 O 2 6.000 2.668 3.004 -0.336 0.327
17 O 2 6.000 2.663 3.008 -0.345 0.329
18 O 2 6.000 2.616 3.043 -0.426 0.341
19 O 2 6.000 2.685 2.983 -0.298 0.332
20 O 2 6.000 2.647 3.017 -0.371 0.336
21 O 2 6.000 2.658 3.009 -0.350 0.333
22 Ce 1 12.000 6.734 5.940 0.794 -0.674
23 Ce 1 12.000 6.735 5.943 0.792 -0.678
24 Ce 1 12.000 6.728 5.936 0.793 -0.664
25 Ce 1 12.000 6.730 5.940 0.789 -0.670
26 O 2 6.000 2.765 2.909 -0.144 0.326
27 O 2 6.000 2.838 2.837 0.001 0.324
28 O 2 6.000 2.670 3.003 -0.334 0.327
29 O 2 6.000 2.734 2.944 -0.210 0.323
30 O 2 6.000 2.754 2.925 -0.171 0.321
31 O 2 6.000 2.665 3.002 -0.337 0.333
32 O 2 6.000 2.780 2.889 -0.109 0.331
33 O 2 6.000 2.703 2.962 -0.259 0.335
34 Ce 1 12.000 6.658 5.994 0.663 -0.652
35 Ce 1 12.000 5.975 6.661 -0.686 -0.636
36 Ce 1 12.000 6.651 6.003 0.647 -0.654
37 Ce 1 12.000 6.658 6.003 0.655 -0.661
38 O 2 6.000 2.703 2.957 -0.253 0.340
39 O 2 6.000 2.729 2.939 -0.210 0.331
40 O 2 6.000 2.775 2.904 -0.129 0.322
41 O 2 6.000 2.742 2.966 -0.224 0.292
42 O 2 6.000 2.747 2.929 -0.182 0.325
43 O 2 6.000 2.708 2.952 -0.245 0.340
44 O 2 6.000 2.672 2.994 -0.322 0.333
45 O 2 6.000 2.670 3.003 -0.333 0.327
46 Ce 1 12.000 5.975 6.658 -0.683 -0.633
47 Ce 1 12.000 6.649 5.975 0.674 -0.625
48 Ce 1 12.000 6.735 5.869 0.867 -0.604
49 Ce 1 12.000 6.739 5.942 0.798 -0.681
50 O 2 6.000 2.629 3.032 -0.403 0.339
51 O 2 6.000 2.680 2.992 -0.311 0.328
52 O 2 6.000 2.651 3.016 -0.365 0.333
53 O 2 6.000 2.661 3.005 -0.344 0.333
54 O 2 6.000 2.659 3.012 -0.353 0.329
55 O 2 6.000 2.672 3.002 -0.331 0.326
56 O 2 6.000 2.745 2.928 -0.183 0.327
57 O 2 6.000 2.669 3.005 -0.336 0.327
58 Ce 1 12.000 6.657 5.997 0.660 -0.654
59 Ce 1 12.000 6.659 5.988 0.670 -0.647
60 Ce 1 12.000 6.658 5.991 0.667 -0.649
61 Ce 1 12.000 6.731 5.935 0.797 -0.666
62 O 2 6.000 2.720 2.946 -0.226 0.334
63 O 2 6.000 2.710 3.002 -0.293 0.288
64 O 2 6.000 2.762 2.947 -0.185 0.290
65 O 2 6.000 2.672 3.032 -0.360 0.296
66 O 2 6.000 2.797 2.876 -0.080 0.327
67 O 2 6.000 2.637 3.022 -0.384 0.341
68 O 2 6.000 2.741 2.924 -0.184 0.335
69 Ce 1 12.000 6.708 5.905 0.804 -0.613
70 Ce 1 12.000 6.719 5.906 0.813 -0.625
71 Ce 1 12.000 6.726 5.921 0.806 -0.647
72 Ce 1 12.000 6.663 5.968 0.695 -0.630
73 O 2 6.000 2.647 3.019 -0.372 0.333
74 O 2 6.000 2.713 2.953 -0.240 0.334
75 O 2 6.000 2.679 2.994 -0.315 0.327
76 O 2 6.000 2.735 2.934 -0.199 0.331
77 O 2 6.000 2.697 2.971 -0.274 0.332
78 O 2 6.000 2.681 2.990 -0.310 0.329
79 O 2 6.000 2.753 2.928 -0.175 0.319
80 O 2 6.000 2.760 2.914 -0.155 0.326
81 Ce 1 12.000 6.732 5.935 0.797 -0.666
82 Ce 1 12.000 5.999 6.663 -0.664 -0.662
83 Ce 1 12.000 6.728 5.918 0.810 -0.647
84 Ce 1 12.000 5.988 6.665 -0.677 -0.653
85 O 2 6.000 2.789 2.885 -0.096 0.326
86 O 2 6.000 2.606 3.053 -0.447 0.342
87 O 2 6.000 2.741 2.933 -0.192 0.325
88 O 2 6.000 2.735 2.937 -0.202 0.328
89 O 2 6.000 2.736 2.939 -0.203 0.325
90 O 2 6.000 2.769 2.907 -0.138 0.323
91 O 2 6.000 2.658 3.013 -0.355 0.329
92 O 2 6.000 2.683 2.993 -0.310 0.324
93 Ce 1 12.000 5.985 6.663 -0.677 -0.648
94 Ce 1 12.000 6.648 6.007 0.641 -0.655
95 Ce 1 12.000 6.652 5.993 0.658 -0.645
96 Ce 1 12.000 6.726 5.951 0.775 -0.677
97 O 2 6.000 2.682 2.973 -0.291 0.345
98 O 2 6.000 2.674 3.001 -0.327 0.325
99 O 2 6.000 2.718 2.991 -0.274 0.291
100 O 2 6.000 2.652 3.014 -0.361 0.334
101 O 2 6.000 2.666 3.007 -0.341 0.327
102 O 2 6.000 2.686 2.982 -0.296 0.332
103 O 2 6.000 2.678 2.998 -0.320 0.324
104 O 2 6.000 2.651 3.005 -0.355 0.344
105 Ce 1 12.000 6.660 5.967 0.693 -0.627
106 Ce 1 12.000 6.652 5.996 0.655 -0.648
107 Ce 1 12.000 6.650 6.003 0.647 -0.653
108 Ce 1 12.000 6.729 5.937 0.792 -0.666
109 O 2 6.000 2.750 2.920 -0.170 0.330
110 O 2 6.000 2.633 3.027 -0.395 0.340
111 O 2 6.000 2.701 2.965 -0.264 0.334
112 O 2 6.000 2.651 3.014 -0.364 0.335
113 O 2 6.000 2.676 3.001 -0.325 0.322
114 O 2 6.000 2.758 2.920 -0.162 0.323
115 O 2 6.000 2.672 2.999 -0.328 0.329
116 O 2 6.000 2.734 2.941 -0.207 0.325
117 Ce 1 12.000 6.728 5.935 0.793 -0.663
118 Ce 1 12.000 6.736 5.935 0.801 -0.670
119 Ce 1 12.000 6.656 5.998 0.658 -0.653
120 Ce 1 12.000 6.659 5.994 0.665 -0.653
121 O 2 6.000 2.643 3.022 -0.379 0.335
122 O 2 6.000 2.637 3.027 -0.390 0.335
123 O 2 6.000 2.678 2.997 -0.319 0.325
124 O 2 6.000 2.669 2.998 -0.329 0.333
125 O 2 6.000 2.665 3.000 -0.335 0.334
126 O 2 6.000 2.663 3.009 -0.346 0.327
127 O 2 6.000 2.671 3.003 -0.332 0.326
128 O 2 6.000 2.635 3.027 -0.392 0.338
129 Ce 1 12.000 6.655 6.004 0.652 -0.659
130 Ce 1 12.000 6.656 5.994 0.662 -0.651
131 Ce 1 12.000 6.660 5.994 0.666 -0.654
132 Ce 1 12.000 6.729 5.942 0.786 -0.671
133 O 2 6.000 2.662 3.012 -0.350 0.326
134 O 2 6.000 2.674 3.001 -0.327 0.325
135 O 2 6.000 2.647 3.020 -0.373 0.332
136 O 2 6.000 2.650 3.015 -0.365 0.335
137 O 2 6.000 2.665 3.001 -0.336 0.334
138 O 2 6.000 2.622 3.040 -0.418 0.338
139 O 2 6.000 2.645 3.019 -0.375 0.336
140 O 2 6.000 2.638 3.025 -0.387 0.337
141 Ce 1 12.000 6.651 6.005 0.646 -0.657
142 Ce 1 12.000 6.729 5.942 0.786 -0.671
143 Ce 1 12.000 6.732 5.942 0.790 -0.674
144 Ce 1 12.000 6.656 5.973 0.683 -0.629
145 O 2 6.000 2.752 2.920 -0.168 0.328
146 O 2 6.000 2.768 2.908 -0.140 0.324
147 O 2 6.000 2.608 3.051 -0.443 0.342
148 O 2 6.000 2.632 3.032 -0.400 0.335
149 O 2 6.000 2.639 3.023 -0.384 0.338
150 O 2 6.000 2.646 3.020 -0.374 0.333
151 O 2 6.000 2.768 2.900 -0.132 0.332
152 O 2 6.000 2.753 2.924 -0.170 0.323
153 Ce 1 12.000 6.731 5.948 0.783 -0.679
154 Ce 1 12.000 6.733 5.941 0.792 -0.675
155 Ce 1 12.000 6.651 5.986 0.665 -0.637
156 Ce 1 12.000 6.729 5.946 0.783 -0.675
157 O 2 6.000 2.640 3.020 -0.379 0.340
158 O 2 6.000 2.743 2.932 -0.189 0.325
159 O 2 6.000 2.677 2.993 -0.317 0.330
160 O 2 6.000 2.739 2.935 -0.196 0.327
161 O 2 6.000 2.698 2.969 -0.270 0.333
162 O 2 6.000 2.667 3.006 -0.339 0.327
163 O 2 6.000 2.766 2.906 -0.140 0.327
164 O 2 6.000 2.660 3.012 -0.352 0.328
165 Ce 1 12.000 6.649 6.004 0.646 -0.653
166 Ce 1 12.000 5.995 6.661 -0.666 -0.656
167 Ce 1 12.000 6.644 6.011 0.633 -0.655
168 Ce 1 12.000 6.732 5.943 0.789 -0.674
169 O 2 6.000 2.716 2.950 -0.234 0.333
170 O 2 6.000 2.702 3.007 -0.305 0.291
171 O 2 6.000 2.665 3.010 -0.344 0.325
172 O 2 6.000 2.685 2.989 -0.304 0.326
173 O 2 6.000 2.649 3.022 -0.374 0.329
174 O 2 6.000 2.661 3.004 -0.343 0.336
175 O 2 6.000 2.679 2.988 -0.309 0.333
176 O 2 6.000 2.631 3.019 -0.388 0.350
177 Ce 1 12.000 6.654 6.008 0.646 -0.662
178 Ce 1 12.000 6.664 5.960 0.705 -0.624
179 Ce 1 12.000 6.653 6.000 0.654 -0.653
180 Ce 1 12.000 6.701 5.916 0.785 -0.618
181 O 2 6.000 2.684 2.972 -0.287 0.344
182 O 2 6.000 2.753 2.920 -0.167 0.327
183 O 2 6.000 2.653 3.010 -0.357 0.337
184 O 2 6.000 2.725 2.941 -0.216 0.335
185 O 2 6.000 2.750 2.923 -0.173 0.327
186 O 2 6.000 2.686 2.992 -0.306 0.322
187 O 2 6.000 2.752 2.921 -0.169 0.327
188 O 2 6.000 2.632 3.029 -0.397 0.339
189 Ce 1 12.000 6.731 5.934 0.797 -0.665
190 Ce 1 12.000 6.001 6.657 -0.656 -0.658
191 Ce 1 12.000 6.648 6.004 0.644 -0.652
192 Ce 1 12.000 6.732 5.930 0.803 -0.662
193 O 2 6.000 2.792 2.881 -0.089 0.327
194 O 2 6.000 2.763 2.915 -0.152 0.323
195 O 2 6.000 2.757 2.920 -0.163 0.324
196 O 2 6.000 2.676 2.994 -0.318 0.330
197 O 2 6.000 2.659 3.006 -0.348 0.335
198 O 2 6.000 2.745 2.928 -0.182 0.327
199 O 2 6.000 2.737 2.936 -0.199 0.327
200 O 2 6.000 2.831 2.844 -0.014 0.325
201 Ce 1 12.000 6.663 5.984 0.679 -0.647
202 Ce 1 12.000 6.669 5.984 0.685 -0.652
203 Ce 1 12.000 6.653 5.995 0.657 -0.648
204 Ce 1 12.000 6.669 5.958 0.711 -0.627
205 O 2 6.000 2.683 2.987 -0.304 0.329
206 O 2 6.000 2.676 2.997 -0.321 0.327
207 O 2 6.000 2.752 2.922 -0.169 0.326
208 O 2 6.000 2.761 2.912 -0.151 0.327
209 O 2 6.000 2.755 2.919 -0.164 0.326
210 O 2 6.000 2.763 2.917 -0.154 0.321
211 O 2 6.000 2.679 2.994 -0.315 0.327
212 O 2 6.000 2.643 3.014 -0.371 0.343
213 Ce 1 12.000 5.991 6.659 -0.668 -0.650
214 Ce 1 12.000 6.657 5.999 0.658 -0.657
215 Ce 1 12.000 6.657 5.987 0.670 -0.645
216 Ce 1 12.000 6.736 5.925 0.811 -0.661
217 O 2 6.000 2.675 2.999 -0.324 0.326
218 O 2 6.000 2.674 2.996 -0.322 0.330
219 O 2 6.000 2.669 3.001 -0.331 0.330
220 O 2 6.000 2.661 3.012 -0.351 0.328
221 O 2 6.000 2.632 3.029 -0.398 0.339
222 O 2 6.000 2.659 3.008 -0.348 0.333
223 O 2 6.000 2.641 3.020 -0.379 0.339
224 O 2 6.000 2.672 2.999 -0.327 0.328
225 Ce 1 12.000 6.736 5.930 0.806 -0.666
226 Ce 1 12.000 6.649 6.014 0.635 -0.663
227 Ce 1 12.000 6.654 6.003 0.652 -0.657
228 Ce 1 12.000 6.667 5.987 0.680 -0.654
229 O 2 6.000 2.634 3.031 -0.397 0.335
230 O 2 6.000 2.642 3.019 -0.377 0.338
231 O 2 6.000 2.659 3.014 -0.355 0.326
232 O 2 6.000 2.653 3.018 -0.365 0.330
233 O 2 6.000 2.655 3.012 -0.357 0.333
234 O 2 6.000 2.630 3.031 -0.401 0.339
235 O 2 6.000 2.640 3.026 -0.386 0.334
236 O 2 6.000 2.661 3.014 -0.353 0.326
237 Ce 1 12.000 6.650 6.012 0.637 -0.662
238 Ce 1 12.000 6.734 5.939 0.795 -0.673
239 Ce 1 12.000 6.647 6.016 0.631 -0.663
240 Ce 1 12.000 6.729 5.942 0.787 -0.670
241 O 2 6.000 2.645 3.023 -0.379 0.332
242 O 2 6.000 2.668 3.003 -0.335 0.329
243 O 2 6.000 2.749 2.929 -0.180 0.321
244 O 2 6.000 2.759 2.917 -0.158 0.323
245 O 2 6.000 2.718 2.947 -0.229 0.335
246 O 2 6.000 2.731 2.936 -0.206 0.333
247 O 2 6.000 2.670 3.000 -0.330 0.330
248 O 2 6.000 2.659 3.006 -0.346 0.335
249 Ce 1 12.000 5.997 6.661 -0.664 -0.657
250 Ce 1 12.000 6.732 5.936 0.796 -0.668
251 Ce 1 12.000 6.651 6.004 0.647 -0.656
252 Ce 1 12.000 6.730 5.950 0.780 -0.679
253 O 2 6.000 2.672 2.999 -0.327 0.328
254 O 2 6.000 2.669 3.004 -0.334 0.327
255 O 2 6.000 2.644 3.022 -0.378 0.335
256 O 2 6.000 2.679 2.994 -0.314 0.327
257 O 2 6.000 2.770 2.903 -0.132 0.327
258 O 2 6.000 2.636 3.026 -0.391 0.338
259 O 2 6.000 2.628 3.036 -0.408 0.336
260 O 2 6.000 2.667 3.005 -0.337 0.328
261 Ce 1 12.000 6.660 5.991 0.670 -0.651
262 Ce 1 12.000 6.651 6.004 0.646 -0.655
263 Ce 1 12.000 6.729 5.941 0.788 -0.670
264 Ce 1 12.000 6.730 5.943 0.787 -0.674
265 O 2 6.000 2.655 3.014 -0.359 0.332
266 O 2 6.000 2.674 2.999 -0.326 0.327
267 O 2 6.000 2.646 3.019 -0.373 0.335
268 O 2 6.000 2.741 2.932 -0.190 0.327
269 O 2 6.000 2.685 2.985 -0.300 0.330
270 O 2 6.000 2.650 3.017 -0.368 0.333
271 O 2 6.000 2.648 3.017 -0.369 0.335
272 O 2 6.000 2.662 3.008 -0.347 0.330
273 Ce 1 12.000 6.652 6.002 0.650 -0.654
274 Ce 1 12.000 6.659 5.996 0.663 -0.656
275 Ce 1 12.000 6.731 5.937 0.795 -0.668
276 Ce 1 12.000 6.729 5.945 0.784 -0.673
277 O 2 6.000 2.637 3.026 -0.389 0.337
278 O 2 6.000 2.633 3.035 -0.401 0.332
279 O 2 6.000 2.676 2.998 -0.322 0.327
280 O 2 6.000 2.663 3.004 -0.342 0.333
281 O 2 6.000 2.692 2.986 -0.294 0.322
282 O 2 6.000 2.658 3.010 -0.352 0.332
283 O 2 6.000 2.668 3.006 -0.338 0.327
284 O 2 6.000 2.637 3.029 -0.392 0.334
285 Ce 1 12.000 6.651 5.983 0.668 -0.634
286 Ce 1 12.000 6.657 5.997 0.660 -0.654
287 Ce 1 12.000 6.654 5.997 0.656 -0.651
288 Ce 1 12.000 6.730 5.946 0.784 -0.676
289 O 2 6.000 2.635 3.030 -0.394 0.335
290 O 2 6.000 2.678 2.994 -0.316 0.328
291 O 2 6.000 2.734 2.939 -0.205 0.328
292 O 2 6.000 2.634 3.028 -0.394 0.337
293 O 2 6.000 2.689 2.986 -0.297 0.325
294 O 2 6.000 2.665 3.006 -0.341 0.328
295 O 2 6.000 2.641 3.023 -0.381 0.336
296 O 2 6.000 2.648 3.024 -0.376 0.327
297 Ce 1 12.000 6.662 5.989 0.673 -0.651
298 Ce 1 12.000 6.653 6.006 0.648 -0.659
299 Ce 1 12.000 6.659 5.996 0.663 -0.655
300 Ce 1 12.000 6.730 5.949 0.780 -0.679
301 O 2 6.000 2.633 3.030 -0.397 0.336
302 O 2 6.000 2.671 3.000 -0.329 0.329
303 O 2 6.000 2.637 3.024 -0.387 0.339
304 O 2 6.000 2.676 2.997 -0.321 0.326
305 O 2 6.000 2.640 3.027 -0.387 0.333
306 O 2 6.000 2.697 2.970 -0.273 0.332
307 O 2 6.000 2.680 2.995 -0.314 0.325
308 O 2 6.000 2.676 3.000 -0.324 0.324
309 Ce 1 12.000 6.731 5.940 0.791 -0.672
310 Ce 1 12.000 6.727 5.940 0.787 -0.667
311 Ce 1 12.000 6.656 5.994 0.662 -0.650
312 Ce 1 12.000 6.730 5.928 0.802 -0.658
313 O 2 6.000 2.691 2.971 -0.280 0.337
314 O 2 6.000 2.756 2.922 -0.166 0.322
315 O 2 6.000 2.672 3.000 -0.327 0.328
316 O 2 6.000 2.672 2.996 -0.323 0.332
317 O 2 6.000 2.651 3.011 -0.360 0.338
318 O 2 6.000 2.658 3.010 -0.353 0.332
319 O 2 6.000 2.759 2.915 -0.156 0.326
320 O 2 6.000 2.747 2.928 -0.181 0.325
321 Ce 1 12.000 6.733 5.935 0.798 -0.668
322 Ce 1 12.000 6.655 5.990 0.665 -0.645
323 Ce 1 12.000 6.648 6.010 0.637 -0.658
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7650.163741630738514
-------- Informations at step = 11 ------------
Optimization Method = BFGS
Total Energy = -7650.1637416307
Internal Pressure [bar] = -2270.0221524190
Real energy change = 0.0030509648
Predicted change in energy = -0.0005926508
Scaling factor = 0.0000000000
Step size = 0.0095579950
Trust radius = 1.8897261329
Decrease in energy = NO
Used time = 368.166
Convergence check :
Max. step size = 0.0095579950
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0016715896
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0084790721
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0008888420
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -2271.0354024190
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 12
--------------------------
CELL| Volume [angstrom^3]: 4777.067973
CELL| Vector a [angstrom]: 16.843 0.000 0.000 |a| = 16.842549
CELL| Vector b [angstrom]: -0.016 16.829 0.000 |b| = 16.828805
CELL| Vector c [angstrom]: 0.030 0.029 16.854 |c| = 16.853955
CELL| Angle (b,c), alpha [degree]: 89.902286
CELL| Angle (a,c), beta [degree]: 89.897614
CELL| Angle (a,b), gamma [degree]: 90.055626
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1948093 cutoff [a.u.] 250.00
count for grid 2: 1173310 cutoff [a.u.] 83.33
count for grid 3: 897518 cutoff [a.u.] 27.78
count for grid 4: 573762 cutoff [a.u.] 9.26
total gridlevel count : 4592683
PW_GRID| Information for grid number 49
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.2332E-02 Volume (a.u.^3) 32237.2530
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 600.0 600 600
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 50
PW_GRID| Number of the reference grid 49
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1310E-01 Volume (a.u.^3) 32237.2530
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 51
PW_GRID| Number of the reference grid 49
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7641E-01 Volume (a.u.^3) 32237.2530
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 52
PW_GRID| Number of the reference grid 49
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3538 Volume (a.u.^3) 32237.2530
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 49
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 50
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 51
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 52
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 15.1 0.00011661 -7650.1289097333 -7.65E+03
2 OT DIIS 0.80E-01 25.7 0.00005160 -7650.1432798002 -1.44E-02
3 OT DIIS 0.80E-01 25.7 0.00002900 -7650.1475376026 -4.26E-03
4 OT DIIS 0.80E-01 25.7 0.00002349 -7650.1497810243 -2.24E-03
5 OT DIIS 0.80E-01 25.7 0.00001820 -7650.1528814316 -3.10E-03
6 OT DIIS 0.80E-01 25.7 0.00001470 -7650.1554605907 -2.58E-03
7 OT DIIS 0.80E-01 25.7 0.00001252 -7650.1573622091 -1.90E-03
8 OT DIIS 0.80E-01 25.8 0.00001111 -7650.1589591518 -1.60E-03
9 OT DIIS 0.80E-01 26.0 0.00001053 -7650.1598112375 -8.52E-04
10 OT DIIS 0.80E-01 25.7 0.00000978 -7650.1611301054 -1.32E-03
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -2585.9999999996 0.0000000004
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000004
Total charge density g-space grids: 0.0000000004
Overlap energy of the core charge distribution: 0.00000000003362
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4494.10767358531120
Hartree energy: 6463.91090111488666
Exchange-correlation energy: -1320.41241644152365
Total energy: -7650.16113010540266
outer SCF iter = 1 RMS gradient = 0.98E-05 energy = -7650.1611301054
outer SCF loop converged in 1 iterations or 10 steps
Integrated absolute spin density : 162.0505322579
Ideal and single determinant S**2 : 2.000000 68.517118
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_12.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_12.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.925810 5.052569 1.021622 0.873241
2 O 2 3.122682 3.394346 -0.517028 -0.271664
3 O 2 3.016044 3.487010 -0.503054 -0.470966
4 O 2 3.121306 3.393308 -0.514614 -0.272002
5 O 2 3.074356 3.449444 -0.523799 -0.375088
6 O 2 3.025993 3.480889 -0.506882 -0.454897
7 O 2 3.171179 3.357580 -0.528759 -0.186402
8 O 2 3.074386 3.448346 -0.522732 -0.373961
9 O 2 3.210304 3.326120 -0.536424 -0.115816
10 Ce 1 5.845142 5.108303 1.046555 0.736840
11 Ce 1 5.930843 5.043963 1.025194 0.886880
12 Ce 1 5.840695 5.106504 1.052801 0.734191
13 Ce 1 5.921939 5.049912 1.028149 0.872027
14 O 2 3.090408 3.436480 -0.526887 -0.346072
15 O 2 3.053674 3.464189 -0.517863 -0.410515
16 O 2 3.066265 3.455679 -0.521944 -0.389413
17 O 2 3.055454 3.462009 -0.517463 -0.406555
18 O 2 3.007879 3.492974 -0.500853 -0.485096
19 O 2 3.084587 3.438631 -0.523219 -0.354044
20 O 2 3.038005 3.471996 -0.510000 -0.433991
21 O 2 3.055266 3.461505 -0.516770 -0.406239
22 Ce 1 5.937814 5.040474 1.021712 0.897340
23 Ce 1 5.943077 5.039107 1.017816 0.903969
24 Ce 1 5.929823 5.045023 1.025154 0.884800
25 Ce 1 5.930648 5.046100 1.023253 0.884548
26 O 2 3.187368 3.347087 -0.534455 -0.159719
27 O 2 3.265454 3.262449 -0.527903 0.003005
28 O 2 3.072010 3.453517 -0.525527 -0.381507
29 O 2 3.148160 3.378623 -0.526783 -0.230463
30 O 2 3.166643 3.371365 -0.538008 -0.204722
31 O 2 3.071643 3.449891 -0.521534 -0.378248
32 O 2 3.209395 3.310397 -0.519792 -0.101001
33 O 2 3.105616 3.407246 -0.512861 -0.301630
34 Ce 1 5.849129 5.096487 1.054384 0.752642
35 Ce 1 5.142484 5.784604 1.072912 -0.642119
36 Ce 1 5.841489 5.108973 1.049538 0.732515
37 Ce 1 5.844615 5.109737 1.045648 0.734878
38 O 2 3.109589 3.411564 -0.521153 -0.301974
39 O 2 3.143647 3.381385 -0.525033 -0.237738
40 O 2 3.187971 3.341510 -0.529480 -0.153539
41 O 2 3.154903 3.401191 -0.556093 -0.246288
42 O 2 3.170533 3.365194 -0.535726 -0.194661
43 O 2 3.114815 3.396364 -0.511179 -0.281550
44 O 2 3.071324 3.449387 -0.520711 -0.378064
45 O 2 3.070503 3.453475 -0.523978 -0.382972
46 Ce 1 5.146465 5.778715 1.074819 -0.632250
47 Ce 1 5.847203 5.089190 1.063607 0.758013
48 Ce 1 5.996403 5.064810 0.938787 0.931593
49 Ce 1 5.947095 5.037005 1.015900 0.910090
50 O 2 3.019947 3.484194 -0.504140 -0.464247
51 O 2 3.081514 3.442361 -0.523875 -0.360848
52 O 2 3.037047 3.473006 -0.510053 -0.435959
53 O 2 3.062126 3.456985 -0.519111 -0.394858
54 O 2 3.060805 3.465147 -0.525952 -0.404342
55 O 2 3.070164 3.453119 -0.523284 -0.382955
56 O 2 3.161589 3.368274 -0.529862 -0.206685
57 O 2 3.066798 3.455221 -0.522019 -0.388423
58 Ce 1 5.853809 5.095628 1.050563 0.758181
59 Ce 1 5.840078 5.103217 1.056705 0.736861
60 Ce 1 5.846436 5.100946 1.052617 0.745490
61 Ce 1 5.926790 5.049384 1.023825 0.877406
62 O 2 3.126405 3.391860 -0.518265 -0.265455
63 O 2 3.124059 3.442909 -0.566968 -0.318850
64 O 2 3.180667 3.384561 -0.565228 -0.203894
65 O 2 3.069032 3.479365 -0.548397 -0.410333
66 O 2 3.209529 3.319877 -0.529406 -0.110349
67 O 2 3.033313 3.472933 -0.506246 -0.439619
68 O 2 3.158218 3.365054 -0.523272 -0.206836
69 Ce 1 5.973300 5.087201 0.939499 0.886100
70 Ce 1 5.991354 5.074582 0.934064 0.916772
71 Ce 1 5.928677 5.033360 1.037963 0.895317
72 Ce 1 5.868174 5.070242 1.061584 0.797931
73 O 2 3.033435 3.475700 -0.509135 -0.442266
74 O 2 3.120147 3.394689 -0.514836 -0.274542
75 O 2 3.077216 3.445221 -0.522437 -0.368006
76 O 2 3.137756 3.377903 -0.515658 -0.240147
77 O 2 3.104506 3.413341 -0.517847 -0.308835
78 O 2 3.075165 3.446350 -0.521515 -0.371185
79 O 2 3.163261 3.368270 -0.531531 -0.205008
80 O 2 3.185294 3.349900 -0.535194 -0.164607
81 Ce 1 5.925290 5.051313 1.023397 0.873977
82 Ce 1 5.169456 5.770429 1.060115 -0.600973
83 Ce 1 5.928701 5.032484 1.038814 0.896217
84 Ce 1 5.159459 5.778483 1.062058 -0.619024
85 O 2 3.209370 3.323731 -0.533101 -0.114361
86 O 2 2.992190 3.505049 -0.497240 -0.512859
87 O 2 3.152419 3.373515 -0.525934 -0.221095
88 O 2 3.145536 3.381207 -0.526743 -0.235671
89 O 2 3.154375 3.377819 -0.532194 -0.223445
90 O 2 3.180395 3.349250 -0.529645 -0.168855
91 O 2 3.054605 3.463238 -0.517843 -0.408632
92 O 2 3.081905 3.444657 -0.526562 -0.362752
93 Ce 1 5.151320 5.783427 1.065253 -0.632107
94 Ce 1 5.846968 5.102945 1.050087 0.744024
95 Ce 1 5.837666 5.108043 1.054291 0.729623
96 Ce 1 5.929128 5.051920 1.018951 0.877208
97 O 2 3.082855 3.430560 -0.513415 -0.347706
98 O 2 3.065025 3.454991 -0.520017 -0.389966
99 O 2 3.131152 3.433084 -0.564237 -0.301932
100 O 2 3.044388 3.468066 -0.512454 -0.423678
101 O 2 3.059107 3.463263 -0.522370 -0.404156
102 O 2 3.092602 3.434967 -0.527569 -0.342366
103 O 2 3.080869 3.445989 -0.526858 -0.365120
104 O 2 3.053320 3.456362 -0.509682 -0.403042
105 Ce 1 5.865245 5.073120 1.061635 0.792125
106 Ce 1 5.848171 5.098418 1.053410 0.749753
107 Ce 1 5.847714 5.104282 1.048004 0.743433
108 Ce 1 5.924759 5.051658 1.023583 0.873102
109 O 2 3.160468 3.364144 -0.524612 -0.203676
110 O 2 3.021968 3.482158 -0.504126 -0.460190
111 O 2 3.106646 3.407220 -0.513866 -0.300574
112 O 2 3.046723 3.465059 -0.511782 -0.418337
113 O 2 3.071851 3.454813 -0.526664 -0.382962
114 O 2 3.173674 3.356681 -0.530355 -0.183007
115 O 2 3.080459 3.445693 -0.526152 -0.365234
116 O 2 3.152510 3.377940 -0.530450 -0.225431
117 Ce 1 5.929972 5.044836 1.025191 0.885136
118 Ce 1 5.935897 5.041529 1.022574 0.894368
119 Ce 1 5.851048 5.097436 1.051516 0.753612
120 Ce 1 5.845789 5.103325 1.050886 0.742464
121 O 2 3.035531 3.475900 -0.511430 -0.440369
122 O 2 3.042100 3.472695 -0.514795 -0.430594
123 O 2 3.084995 3.442931 -0.527926 -0.357937
124 O 2 3.072460 3.449911 -0.522371 -0.377451
125 O 2 3.064222 3.454431 -0.518653 -0.390209
126 O 2 3.066068 3.458097 -0.524166 -0.392029
127 O 2 3.067922 3.455482 -0.523404 -0.387560
128 O 2 3.034462 3.476184 -0.510646 -0.441722
129 Ce 1 5.854203 5.099028 1.046768 0.755175
130 Ce 1 5.859977 5.090908 1.049115 0.769069
131 Ce 1 5.855284 5.096588 1.048128 0.758696
132 Ce 1 5.922188 5.052180 1.025632 0.870008
133 O 2 3.062017 3.461153 -0.523170 -0.399136
134 O 2 3.074480 3.451820 -0.526300 -0.377340
135 O 2 3.048100 3.469644 -0.517744 -0.421543
136 O 2 3.041552 3.468570 -0.510123 -0.427018
137 O 2 3.061883 3.454212 -0.516094 -0.392329
138 O 2 3.019196 3.487664 -0.506860 -0.468468
139 O 2 3.042734 3.469195 -0.511929 -0.426460
140 O 2 3.027618 3.480135 -0.507753 -0.452516
141 Ce 1 5.856975 5.099246 1.043779 0.757729
142 Ce 1 5.932960 5.048477 1.018563 0.884483
143 Ce 1 5.938340 5.039527 1.022133 0.898813
144 Ce 1 5.848783 5.089072 1.062146 0.759711
145 O 2 3.165929 3.364736 -0.530665 -0.198806
146 O 2 3.185955 3.343839 -0.529794 -0.157884
147 O 2 2.994131 3.502431 -0.496562 -0.508299
148 O 2 3.024268 3.482499 -0.506767 -0.458231
149 O 2 3.034364 3.474728 -0.509092 -0.440364
150 O 2 3.042807 3.470659 -0.513466 -0.427851
151 O 2 3.192059 3.334962 -0.527020 -0.142903
152 O 2 3.157099 3.371821 -0.528920 -0.214721
153 Ce 1 5.939840 5.042252 1.017908 0.897588
154 Ce 1 5.930297 5.048109 1.021594 0.882188
155 Ce 1 5.850931 5.088810 1.060259 0.762120
156 Ce 1 5.929480 5.049218 1.021302 0.880262
157 O 2 3.037316 3.472007 -0.509323 -0.434691
158 O 2 3.149872 3.376501 -0.526374 -0.226629
159 O 2 3.079056 3.446253 -0.525309 -0.367197
160 O 2 3.149877 3.373874 -0.523750 -0.223997
161 O 2 3.097785 3.416604 -0.514389 -0.318818
162 O 2 3.067340 3.455561 -0.522901 -0.388220
163 O 2 3.183727 3.347195 -0.530923 -0.163468
164 O 2 3.057635 3.462570 -0.520205 -0.404934
165 Ce 1 5.851367 5.099395 1.049238 0.751971
166 Ce 1 5.157953 5.778728 1.063319 -0.620774
167 Ce 1 5.838867 5.111995 1.049138 0.726872
168 Ce 1 5.929393 5.050869 1.019738 0.878523
169 O 2 3.119139 3.407190 -0.526329 -0.288051
170 O 2 3.114081 3.448846 -0.562927 -0.334765
171 O 2 3.064348 3.458060 -0.522408 -0.393712
172 O 2 3.087374 3.441224 -0.528597 -0.353850
173 O 2 3.046947 3.473477 -0.520425 -0.426530
174 O 2 3.053262 3.459588 -0.512850 -0.406326
175 O 2 3.082253 3.439872 -0.522125 -0.357619
176 O 2 3.024660 3.476378 -0.501038 -0.451718
177 Ce 1 5.858321 5.096421 1.045259 0.761900
178 Ce 1 5.862179 5.073557 1.064265 0.788622
179 Ce 1 5.849433 5.101429 1.049137 0.748004
180 Ce 1 5.967906 5.091545 0.940549 0.876362
181 O 2 3.074787 3.435846 -0.510632 -0.361059
182 O 2 3.167096 3.360698 -0.527794 -0.193603
183 O 2 3.038648 3.470846 -0.509494 -0.432197
184 O 2 3.141768 3.378162 -0.519930 -0.236393
185 O 2 3.165111 3.363576 -0.528686 -0.198465
186 O 2 3.082643 3.443785 -0.526428 -0.361141
187 O 2 3.165724 3.361311 -0.527036 -0.195587
188 O 2 3.016717 3.485228 -0.501945 -0.468511
189 Ce 1 5.933898 5.043130 1.022972 0.890768
190 Ce 1 5.167820 5.768405 1.063774 -0.600585
191 Ce 1 5.837407 5.112410 1.050183 0.724996
192 Ce 1 5.918180 5.051961 1.029859 0.866220
193 O 2 3.232112 3.296865 -0.528976 -0.064753
194 O 2 3.177500 3.353432 -0.530932 -0.175933
195 O 2 3.170476 3.361533 -0.532009 -0.191057
196 O 2 3.080597 3.444500 -0.525096 -0.363903
197 O 2 3.055346 3.460691 -0.516037 -0.405345
198 O 2 3.157559 3.368819 -0.526378 -0.211260
199 O 2 3.149531 3.377666 -0.527197 -0.228136
200 O 2 3.260049 3.271151 -0.531200 -0.011102
201 Ce 1 5.858178 5.088505 1.053318 0.769673
202 Ce 1 5.864183 5.087142 1.048675 0.777041
203 Ce 1 5.841452 5.106890 1.051658 0.734562
204 Ce 1 5.863011 5.075724 1.061265 0.787287
205 O 2 3.086405 3.440083 -0.526489 -0.353678
206 O 2 3.074825 3.449040 -0.523865 -0.374216
207 O 2 3.167990 3.358200 -0.526190 -0.190210
208 O 2 3.168881 3.360794 -0.529676 -0.191913
209 O 2 3.165604 3.364383 -0.529987 -0.198779
210 O 2 3.182219 3.352604 -0.534823 -0.170385
211 O 2 3.079672 3.445457 -0.525129 -0.365786
212 O 2 3.037728 3.469628 -0.507356 -0.431900
213 Ce 1 5.159575 5.773725 1.066699 -0.614150
214 Ce 1 5.849989 5.099352 1.050659 0.750637
215 Ce 1 5.834363 5.105918 1.059719 0.728446
216 Ce 1 5.929132 5.043870 1.026997 0.885262
217 O 2 3.075153 3.448969 -0.524122 -0.373816
218 O 2 3.074328 3.447177 -0.521505 -0.372850
219 O 2 3.066449 3.453062 -0.519512 -0.386613
220 O 2 3.057968 3.462654 -0.520622 -0.404686
221 O 2 3.028802 3.479165 -0.507967 -0.450363
222 O 2 3.060792 3.457921 -0.518712 -0.397129
223 O 2 3.037167 3.471649 -0.508815 -0.434482
224 O 2 3.073828 3.450020 -0.523848 -0.376192
225 Ce 1 5.935352 5.040142 1.024506 0.895210
226 Ce 1 5.853726 5.103714 1.042559 0.750012
227 Ce 1 5.848284 5.102646 1.049070 0.745638
228 Ce 1 5.862441 5.089980 1.047579 0.772461
229 O 2 3.029907 3.481417 -0.511324 -0.451509
230 O 2 3.037124 3.472957 -0.510081 -0.435833
231 O 2 3.058903 3.462679 -0.521582 -0.403776
232 O 2 3.051620 3.467929 -0.519549 -0.416309
233 O 2 3.045691 3.466948 -0.512639 -0.421258
234 O 2 3.018409 3.485353 -0.503761 -0.466944
235 O 2 3.033800 3.477479 -0.511278 -0.443679
236 O 2 3.067958 3.456209 -0.524167 -0.388251
237 Ce 1 5.854166 5.100471 1.045363 0.753695
238 Ce 1 5.940507 5.039796 1.019697 0.900710
239 Ce 1 5.854813 5.101513 1.043674 0.753300
240 Ce 1 5.927090 5.048374 1.024536 0.878716
241 O 2 3.036760 3.475714 -0.512475 -0.438954
242 O 2 3.064989 3.456320 -0.521310 -0.391331
243 O 2 3.158346 3.372038 -0.530383 -0.213692
244 O 2 3.183020 3.351446 -0.534466 -0.168426
245 O 2 3.121822 3.393684 -0.515506 -0.271862
246 O 2 3.142323 3.377802 -0.520126 -0.235479
247 O 2 3.073200 3.450838 -0.524038 -0.377638
248 O 2 3.062090 3.455409 -0.517498 -0.393319
249 Ce 1 5.160466 5.777560 1.061975 -0.617094
250 Ce 1 5.929193 5.044814 1.025992 0.884379
251 Ce 1 5.848644 5.101664 1.049692 0.746981
252 Ce 1 5.934931 5.046668 1.018400 0.888263
253 O 2 3.076448 3.449105 -0.525553 -0.372657
254 O 2 3.072077 3.451034 -0.523111 -0.378958
255 O 2 3.037192 3.474513 -0.511705 -0.437321
256 O 2 3.077564 3.448321 -0.525885 -0.370757
257 O 2 3.182056 3.345663 -0.527719 -0.163607
258 O 2 3.029399 3.478014 -0.507412 -0.448615
259 O 2 3.022081 3.484793 -0.506875 -0.462712
260 O 2 3.063970 3.455505 -0.519476 -0.391535
261 Ce 1 5.853639 5.097531 1.048830 0.756108
262 Ce 1 5.854915 5.097407 1.047678 0.757507
263 Ce 1 5.934548 5.040872 1.024579 0.893676
264 Ce 1 5.939495 5.041210 1.019295 0.898285
265 O 2 3.043798 3.468906 -0.512704 -0.425109
266 O 2 3.069792 3.453976 -0.523768 -0.384184
267 O 2 3.050545 3.464901 -0.515446 -0.414356
268 O 2 3.145502 3.379694 -0.525195 -0.234192
269 O 2 3.090674 3.436597 -0.527271 -0.345923
270 O 2 3.043156 3.471803 -0.514960 -0.428647
271 O 2 3.040164 3.471089 -0.511253 -0.430924
272 O 2 3.061463 3.459407 -0.520870 -0.397943
273 Ce 1 5.849730 5.101235 1.049035 0.748495
274 Ce 1 5.857682 5.095896 1.046422 0.761787
275 Ce 1 5.931889 5.042501 1.025610 0.889389
276 Ce 1 5.934615 5.046469 1.018917 0.888146
277 O 2 3.029746 3.479351 -0.509098 -0.449605
278 O 2 3.025523 3.485665 -0.511188 -0.460141
279 O 2 3.074330 3.449160 -0.523490 -0.374830
280 O 2 3.061509 3.456304 -0.517813 -0.394795
281 O 2 3.098817 3.436433 -0.535250 -0.337615
282 O 2 3.055712 3.462223 -0.517935 -0.406511
283 O 2 3.067543 3.457473 -0.525016 -0.389930
284 O 2 3.026900 3.480578 -0.507479 -0.453678
285 Ce 1 5.850162 5.087130 1.062707 0.763032
286 Ce 1 5.853302 5.096564 1.050134 0.756738
287 Ce 1 5.859369 5.093471 1.047161 0.765898
288 Ce 1 5.931806 5.048374 1.019821 0.883432
289 O 2 3.025849 3.481850 -0.507699 -0.456001
290 O 2 3.076620 3.447692 -0.524312 -0.371072
291 O 2 3.147604 3.378329 -0.525933 -0.230725
292 O 2 3.021811 3.484875 -0.506686 -0.463064
293 O 2 3.091859 3.437589 -0.529448 -0.345729
294 O 2 3.067535 3.457170 -0.524706 -0.389635
295 O 2 3.032354 3.477927 -0.510280 -0.445573
296 O 2 3.042668 3.473675 -0.516343 -0.431007
297 Ce 1 5.861718 5.091956 1.046326 0.769761
298 Ce 1 5.855376 5.094769 1.049855 0.760606
299 Ce 1 5.859780 5.095715 1.044505 0.764066
300 Ce 1 5.931940 5.049892 1.018168 0.882048
301 O 2 3.034637 3.478437 -0.513074 -0.443799
302 O 2 3.067136 3.453323 -0.520459 -0.386186
303 O 2 3.031187 3.476351 -0.507539 -0.445164
304 O 2 3.070499 3.452236 -0.522735 -0.381738
305 O 2 3.036757 3.475315 -0.512072 -0.438558
306 O 2 3.096493 3.419352 -0.515845 -0.322858
307 O 2 3.080094 3.446912 -0.527006 -0.366819
308 O 2 3.071379 3.454014 -0.525393 -0.382636
309 Ce 1 5.931276 5.046474 1.022250 0.884801
310 Ce 1 5.934533 5.041001 1.024466 0.893532
311 Ce 1 5.860415 5.091285 1.048301 0.769130
312 Ce 1 5.925916 5.045572 1.028512 0.880344
313 O 2 3.094169 3.418175 -0.512344 -0.324006
314 O 2 3.173489 3.359237 -0.532726 -0.185748
315 O 2 3.073046 3.450917 -0.523963 -0.377871
316 O 2 3.072591 3.448339 -0.520930 -0.375749
317 O 2 3.047545 3.464702 -0.512246 -0.417157
318 O 2 3.056573 3.461978 -0.518551 -0.405404
319 O 2 3.171565 3.356806 -0.528371 -0.185241
320 O 2 3.153816 3.375491 -0.529307 -0.221675
321 Ce 1 5.934902 5.042009 1.023089 0.892893
322 Ce 1 5.848356 5.101724 1.049920 0.746632
323 Ce 1 5.848212 5.103446 1.048342 0.744766
# Total charge and spin 1294.000000 1292.000000 -0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.730 5.946 0.784 -0.676
2 O 2 6.000 2.715 2.948 -0.233 0.336
3 O 2 6.000 2.626 3.031 -0.405 0.342
4 O 2 6.000 2.714 2.948 -0.234 0.339
5 O 2 6.000 2.673 2.998 -0.325 0.329
6 O 2 6.000 2.634 3.027 -0.393 0.340
7 O 2 6.000 2.756 2.918 -0.162 0.327
8 O 2 6.000 2.675 2.998 -0.323 0.327
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150 O 2 6.000 2.649 3.017 -0.368 0.334
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210 O 2 6.000 2.765 2.914 -0.148 0.321
211 O 2 6.000 2.677 2.994 -0.317 0.329
212 O 2 6.000 2.643 3.015 -0.372 0.342
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214 Ce 1 12.000 6.656 6.003 0.653 -0.659
215 Ce 1 12.000 6.656 5.993 0.663 -0.648
216 Ce 1 12.000 6.737 5.928 0.809 -0.665
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220 O 2 6.000 2.660 3.011 -0.351 0.329
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228 Ce 1 12.000 6.666 5.988 0.677 -0.654
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232 O 2 6.000 2.654 3.015 -0.361 0.331
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236 O 2 6.000 2.669 3.005 -0.337 0.326
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238 Ce 1 12.000 6.734 5.943 0.791 -0.677
239 Ce 1 12.000 6.647 6.013 0.634 -0.661
240 Ce 1 12.000 6.729 5.942 0.787 -0.671
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247 O 2 6.000 2.672 2.999 -0.327 0.329
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254 O 2 6.000 2.672 2.999 -0.327 0.328
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256 O 2 6.000 2.675 2.996 -0.321 0.329
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260 O 2 6.000 2.665 3.004 -0.339 0.330
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262 Ce 1 12.000 6.657 6.002 0.655 -0.659
263 Ce 1 12.000 6.729 5.943 0.785 -0.672
264 Ce 1 12.000 6.734 5.944 0.790 -0.678
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266 O 2 6.000 2.669 3.002 -0.334 0.329
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268 O 2 6.000 2.734 2.937 -0.203 0.330
269 O 2 6.000 2.686 2.985 -0.299 0.330
270 O 2 6.000 2.648 3.018 -0.370 0.335
271 O 2 6.000 2.645 3.016 -0.371 0.339
272 O 2 6.000 2.662 3.007 -0.345 0.331
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274 Ce 1 12.000 6.659 5.999 0.660 -0.658
275 Ce 1 12.000 6.732 5.939 0.794 -0.671
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280 O 2 6.000 2.662 3.004 -0.342 0.334
281 O 2 6.000 2.692 2.984 -0.292 0.324
282 O 2 6.000 2.658 3.009 -0.351 0.333
283 O 2 6.000 2.667 3.006 -0.338 0.327
284 O 2 6.000 2.636 3.027 -0.391 0.337
285 Ce 1 12.000 6.653 5.984 0.668 -0.637
286 Ce 1 12.000 6.656 6.001 0.655 -0.658
287 Ce 1 12.000 6.653 5.999 0.654 -0.652
288 Ce 1 12.000 6.730 5.947 0.783 -0.678
289 O 2 6.000 2.634 3.028 -0.394 0.338
290 O 2 6.000 2.675 2.996 -0.321 0.329
291 O 2 6.000 2.736 2.936 -0.200 0.329
292 O 2 6.000 2.631 3.031 -0.400 0.339
293 O 2 6.000 2.687 2.986 -0.299 0.327
294 O 2 6.000 2.668 3.005 -0.337 0.328
295 O 2 6.000 2.639 3.023 -0.384 0.339
296 O 2 6.000 2.648 3.022 -0.374 0.330
297 Ce 1 12.000 6.671 5.985 0.686 -0.657
298 Ce 1 12.000 6.655 6.004 0.652 -0.659
299 Ce 1 12.000 6.660 5.998 0.662 -0.659
300 Ce 1 12.000 6.733 5.951 0.782 -0.684
301 O 2 6.000 2.641 3.024 -0.383 0.334
302 O 2 6.000 2.668 3.001 -0.333 0.331
303 O 2 6.000 2.638 3.022 -0.383 0.340
304 O 2 6.000 2.671 3.000 -0.330 0.329
305 O 2 6.000 2.644 3.023 -0.378 0.333
306 O 2 6.000 2.694 2.972 -0.278 0.334
307 O 2 6.000 2.677 2.995 -0.318 0.327
308 O 2 6.000 2.671 3.002 -0.331 0.327
309 Ce 1 12.000 6.732 5.945 0.787 -0.676
310 Ce 1 12.000 6.728 5.944 0.784 -0.672
311 Ce 1 12.000 6.662 5.993 0.669 -0.655
312 Ce 1 12.000 6.732 5.932 0.800 -0.664
313 O 2 6.000 2.692 2.971 -0.279 0.337
314 O 2 6.000 2.757 2.919 -0.162 0.324
315 O 2 6.000 2.673 3.000 -0.327 0.328
316 O 2 6.000 2.671 2.995 -0.324 0.334
317 O 2 6.000 2.650 3.010 -0.360 0.339
318 O 2 6.000 2.659 3.010 -0.351 0.332
319 O 2 6.000 2.755 2.916 -0.161 0.328
320 O 2 6.000 2.741 2.933 -0.192 0.325
321 Ce 1 12.000 6.733 5.941 0.792 -0.675
322 Ce 1 12.000 6.655 5.993 0.662 -0.649
323 Ce 1 12.000 6.651 6.010 0.640 -0.661
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7650.162510208070671
-------- Informations at step = 12 ------------
Optimization Method = BFGS
Total Energy = -7650.1625102081
Internal Pressure [bar] = 789.7969260896
Real energy change = 0.0012314227
Predicted change in energy = -0.0017105670
Scaling factor = 0.0000000000
Step size = 0.0305905162
Trust radius = 1.8897261329
Decrease in energy = NO
Used time = 343.149
Convergence check :
Max. step size = 0.0305905162
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0052794694
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0049698885
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0008901447
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 788.7836760896
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 13
--------------------------
CELL| Volume [angstrom^3]: 4779.764866
CELL| Vector a [angstrom]: 16.846 0.000 0.000 |a| = 16.846358
CELL| Vector b [angstrom]: -0.018 16.831 0.000 |b| = 16.831108
CELL| Vector c [angstrom]: 0.031 0.030 16.857 |c| = 16.857354
CELL| Angle (b,c), alpha [degree]: 89.899639
CELL| Angle (a,c), beta [degree]: 89.896083
CELL| Angle (a,b), gamma [degree]: 90.059978
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1948792 cutoff [a.u.] 250.00
count for grid 2: 1173792 cutoff [a.u.] 83.33
count for grid 3: 898014 cutoff [a.u.] 27.78
count for grid 4: 574042 cutoff [a.u.] 9.26
total gridlevel count : 4594640
PW_GRID| Information for grid number 53
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.2333E-02 Volume (a.u.^3) 32255.4525
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 600.0 600 600
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 54
PW_GRID| Number of the reference grid 53
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1311E-01 Volume (a.u.^3) 32255.4525
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 55
PW_GRID| Number of the reference grid 53
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7646E-01 Volume (a.u.^3) 32255.4525
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 56
PW_GRID| Number of the reference grid 53
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3540 Volume (a.u.^3) 32255.4525
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 53
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 54
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 55
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 56
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 15.1 0.00014568 -7650.1182681157 -7.65E+03
2 OT DIIS 0.80E-01 25.7 0.00006436 -7650.1404790274 -2.22E-02
3 OT DIIS 0.80E-01 25.7 0.00003933 -7650.1471506598 -6.67E-03
4 OT DIIS 0.80E-01 25.7 0.00003049 -7650.1514803316 -4.33E-03
5 OT DIIS 0.80E-01 25.7 0.00002086 -7650.1569182408 -5.44E-03
6 OT DIIS 0.80E-01 25.7 0.00001616 -7650.1598043956 -2.89E-03
7 OT DIIS 0.80E-01 25.7 0.00001369 -7650.1616600198 -1.86E-03
8 OT DIIS 0.80E-01 25.8 0.00001223 -7650.1631887663 -1.53E-03
9 OT DIIS 0.80E-01 25.7 0.00001154 -7650.1642232055 -1.03E-03
10 OT DIIS 0.80E-01 25.7 0.00001055 -7650.1659418088 -1.72E-03
11 OT DIIS 0.80E-01 26.2 0.00000975 -7650.1676756099 -1.73E-03
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -2585.9999999996 0.0000000004
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000003
Total charge density g-space grids: 0.0000000003
Overlap energy of the core charge distribution: 0.00000000003405
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4494.57097732030161
Hartree energy: 6463.46847988418176
Exchange-correlation energy: -1320.43984445033175
Total energy: -7650.16767560992412
outer SCF iter = 1 RMS gradient = 0.97E-05 energy = -7650.1676756099
outer SCF loop converged in 1 iterations or 11 steps
Integrated absolute spin density : 162.6132280701
Ideal and single determinant S**2 : 2.000000 68.855471
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_13.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_13.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.925457 5.052643 1.021900 0.872815
2 O 2 3.125120 3.390720 -0.515840 -0.265600
3 O 2 3.015222 3.488107 -0.503329 -0.472886
4 O 2 3.117522 3.397029 -0.514551 -0.279507
5 O 2 3.077526 3.447591 -0.525117 -0.370065
6 O 2 3.026288 3.481640 -0.507928 -0.455351
7 O 2 3.170642 3.357702 -0.528344 -0.187060
8 O 2 3.073566 3.449155 -0.522721 -0.375589
9 O 2 3.197276 3.337249 -0.534526 -0.139973
10 Ce 1 5.848759 5.105381 1.045859 0.743378
11 Ce 1 5.930512 5.042926 1.026562 0.887586
12 Ce 1 5.844376 5.102733 1.052891 0.741643
13 Ce 1 5.925965 5.047982 1.026052 0.877983
14 O 2 3.085074 3.439979 -0.525053 -0.354905
15 O 2 3.056420 3.463059 -0.519479 -0.406640
16 O 2 3.063263 3.457202 -0.520464 -0.393939
17 O 2 3.056762 3.461500 -0.518261 -0.404738
18 O 2 3.005725 3.494645 -0.500370 -0.488919
19 O 2 3.084492 3.438794 -0.523286 -0.354303
20 O 2 3.033641 3.475181 -0.508823 -0.441540
21 O 2 3.053838 3.462394 -0.516232 -0.408556
22 Ce 1 5.938522 5.039535 1.021943 0.898987
23 Ce 1 5.943089 5.038450 1.018460 0.904639
24 Ce 1 5.932146 5.042719 1.025135 0.889427
25 Ce 1 5.931423 5.045196 1.023381 0.886227
26 O 2 3.184530 3.349806 -0.534336 -0.165275
27 O 2 3.267497 3.260910 -0.528407 0.006588
28 O 2 3.069181 3.455816 -0.524997 -0.386634
29 O 2 3.147797 3.378622 -0.526420 -0.230825
30 O 2 3.170224 3.368051 -0.538274 -0.197827
31 O 2 3.078336 3.445816 -0.524152 -0.367480
32 O 2 3.212989 3.307039 -0.520027 -0.094050
33 O 2 3.109599 3.404193 -0.513792 -0.294594
34 Ce 1 5.855138 5.092374 1.052488 0.762765
35 Ce 1 5.143248 5.783030 1.073722 -0.639782
36 Ce 1 5.843763 5.107309 1.048928 0.736454
37 Ce 1 5.843063 5.110159 1.046777 0.732904
38 O 2 3.110452 3.409906 -0.520358 -0.299453
39 O 2 3.151899 3.374846 -0.526746 -0.222947
40 O 2 3.182550 3.346020 -0.528569 -0.163470
41 O 2 3.150860 3.404575 -0.555434 -0.253715
42 O 2 3.178261 3.358643 -0.536904 -0.180382
43 O 2 3.115911 3.395830 -0.511740 -0.279919
44 O 2 3.070938 3.449952 -0.520890 -0.379014
45 O 2 3.073375 3.451780 -0.525155 -0.378405
46 Ce 1 5.147292 5.776826 1.075883 -0.629534
47 Ce 1 5.850107 5.085891 1.064002 0.764216
48 Ce 1 5.994834 5.066375 0.938790 0.928459
49 Ce 1 5.948045 5.035742 1.016213 0.912303
50 O 2 3.020328 3.484452 -0.504781 -0.464124
51 O 2 3.075892 3.445903 -0.521795 -0.370011
52 O 2 3.041961 3.470462 -0.512423 -0.428502
53 O 2 3.058128 3.460012 -0.518139 -0.401884
54 O 2 3.060701 3.465745 -0.526445 -0.405044
55 O 2 3.070121 3.453768 -0.523889 -0.383647
56 O 2 3.162241 3.367573 -0.529814 -0.205332
57 O 2 3.063630 3.457379 -0.521009 -0.393749
58 Ce 1 5.857531 5.092816 1.049653 0.764716
59 Ce 1 5.838580 5.104236 1.057183 0.734344
60 Ce 1 5.840546 5.105180 1.054275 0.735366
61 Ce 1 5.928004 5.047134 1.024862 0.880869
62 O 2 3.126409 3.392327 -0.518736 -0.265918
63 O 2 3.117023 3.447977 -0.565000 -0.330953
64 O 2 3.181008 3.385362 -0.566370 -0.204354
65 O 2 3.065524 3.483217 -0.548741 -0.417694
66 O 2 3.209194 3.322110 -0.531304 -0.112916
67 O 2 3.029214 3.476232 -0.505445 -0.447018
68 O 2 3.158218 3.365074 -0.523292 -0.206856
69 Ce 1 5.973268 5.087662 0.939070 0.885606
70 Ce 1 5.989234 5.077226 0.933539 0.912008
71 Ce 1 5.929542 5.031813 1.038645 0.897729
72 Ce 1 5.869675 5.068345 1.061980 0.801329
73 O 2 3.030813 3.477974 -0.508787 -0.447162
74 O 2 3.110999 3.402314 -0.513313 -0.291315
75 O 2 3.076238 3.445681 -0.521920 -0.369443
76 O 2 3.139913 3.376784 -0.516697 -0.236871
77 O 2 3.105830 3.411578 -0.517407 -0.305748
78 O 2 3.080095 3.443387 -0.523482 -0.363291
79 O 2 3.165147 3.367162 -0.532309 -0.202015
80 O 2 3.185172 3.349877 -0.535049 -0.164705
81 Ce 1 5.924343 5.050497 1.025160 0.873845
82 Ce 1 5.171653 5.768139 1.060209 -0.596486
83 Ce 1 5.930337 5.030402 1.039262 0.899935
84 Ce 1 5.160296 5.777939 1.061766 -0.617643
85 O 2 3.210536 3.323599 -0.534135 -0.113063
86 O 2 2.995437 3.503507 -0.498944 -0.508070
87 O 2 3.151304 3.374605 -0.525909 -0.223301
88 O 2 3.148510 3.378762 -0.527271 -0.230252
89 O 2 3.153234 3.378025 -0.531258 -0.224791
90 O 2 3.179932 3.350592 -0.530524 -0.170661
91 O 2 3.052134 3.465330 -0.517464 -0.413196
92 O 2 3.082372 3.444605 -0.526977 -0.362233
93 Ce 1 5.150854 5.783518 1.065627 -0.632664
94 Ce 1 5.849013 5.101985 1.049002 0.747028
95 Ce 1 5.840963 5.105284 1.053753 0.735678
96 Ce 1 5.930709 5.050220 1.019071 0.880490
97 O 2 3.082950 3.429301 -0.512251 -0.346352
98 O 2 3.066008 3.455214 -0.521222 -0.389206
99 O 2 3.130157 3.435068 -0.565225 -0.304911
100 O 2 3.040444 3.470916 -0.511360 -0.430472
101 O 2 3.060419 3.463406 -0.523826 -0.402987
102 O 2 3.094168 3.434240 -0.528408 -0.340072
103 O 2 3.077951 3.448376 -0.526327 -0.370425
104 O 2 3.054278 3.455682 -0.509960 -0.401404
105 Ce 1 5.865222 5.072021 1.062757 0.793201
106 Ce 1 5.851372 5.095110 1.053518 0.756262
107 Ce 1 5.847903 5.103701 1.048397 0.744202
108 Ce 1 5.923195 5.051798 1.025007 0.871397
109 O 2 3.166609 3.359033 -0.525643 -0.192424
110 O 2 3.024177 3.480818 -0.504995 -0.456641
111 O 2 3.104852 3.408963 -0.513815 -0.304111
112 O 2 3.045603 3.466204 -0.511806 -0.420601
113 O 2 3.074511 3.453482 -0.527992 -0.378971
114 O 2 3.178362 3.353791 -0.532153 -0.175429
115 O 2 3.081333 3.444920 -0.526254 -0.363587
116 O 2 3.146607 3.382495 -0.529102 -0.235888
117 Ce 1 5.928988 5.043653 1.027360 0.885335
118 Ce 1 5.935194 5.041033 1.023773 0.894161
119 Ce 1 5.853911 5.095459 1.050629 0.758452
120 Ce 1 5.849095 5.101283 1.049622 0.747812
121 O 2 3.035278 3.476523 -0.511801 -0.441245
122 O 2 3.043861 3.470937 -0.514798 -0.427076
123 O 2 3.082192 3.445106 -0.527298 -0.362914
124 O 2 3.069321 3.451641 -0.520963 -0.382320
125 O 2 3.072327 3.449237 -0.521564 -0.376910
126 O 2 3.061227 3.461573 -0.522799 -0.400346
127 O 2 3.067971 3.455493 -0.523464 -0.387522
128 O 2 3.033323 3.476490 -0.509813 -0.443167
129 Ce 1 5.858047 5.096269 1.045684 0.761778
130 Ce 1 5.863585 5.088866 1.047549 0.774719
131 Ce 1 5.858311 5.094596 1.047093 0.763716
132 Ce 1 5.922146 5.052263 1.025591 0.869883
133 O 2 3.060400 3.462139 -0.522539 -0.401739
134 O 2 3.072258 3.453276 -0.525534 -0.381018
135 O 2 3.049282 3.469465 -0.518747 -0.420183
136 O 2 3.039737 3.470712 -0.510450 -0.430975
137 O 2 3.058257 3.457479 -0.515736 -0.399221
138 O 2 3.016315 3.490078 -0.506393 -0.473763
139 O 2 3.038728 3.472020 -0.510748 -0.433292
140 O 2 3.027599 3.480421 -0.508020 -0.452822
141 Ce 1 5.862314 5.094554 1.043132 0.767760
142 Ce 1 5.936909 5.045420 1.017671 0.891490
143 Ce 1 5.938106 5.039825 1.022069 0.898281
144 Ce 1 5.855114 5.084259 1.060627 0.770854
145 O 2 3.167932 3.362548 -0.530479 -0.194616
146 O 2 3.182419 3.346806 -0.529225 -0.164387
147 O 2 2.991906 3.504141 -0.496047 -0.512235
148 O 2 3.021316 3.484593 -0.505909 -0.463278
149 O 2 3.036166 3.473502 -0.509668 -0.437336
150 O 2 3.042149 3.471268 -0.513417 -0.429119
151 O 2 3.189104 3.338167 -0.527271 -0.149064
152 O 2 3.162983 3.368957 -0.531941 -0.205974
153 Ce 1 5.941057 5.041425 1.017518 0.899632
154 Ce 1 5.929891 5.047035 1.023073 0.882856
155 Ce 1 5.850086 5.090533 1.059381 0.759553
156 Ce 1 5.929185 5.048464 1.022351 0.880720
157 O 2 3.034141 3.473732 -0.507873 -0.439591
158 O 2 3.146796 3.379197 -0.525993 -0.232401
159 O 2 3.081816 3.444481 -0.526297 -0.362665
160 O 2 3.138945 3.383347 -0.522292 -0.244403
161 O 2 3.098023 3.416102 -0.514125 -0.318079
162 O 2 3.057948 3.462140 -0.520087 -0.404192
163 O 2 3.175439 3.354330 -0.529769 -0.178890
164 O 2 3.057675 3.462538 -0.520213 -0.404863
165 Ce 1 5.854738 5.096199 1.049064 0.758539
166 Ce 1 5.159402 5.777414 1.063184 -0.618012
167 Ce 1 5.842999 5.110099 1.046902 0.732900
168 Ce 1 5.930501 5.048701 1.020798 0.881799
169 O 2 3.113823 3.409798 -0.523621 -0.295975
170 O 2 3.113497 3.450464 -0.563961 -0.336968
171 O 2 3.057999 3.463012 -0.521011 -0.405014
172 O 2 3.091014 3.439236 -0.530251 -0.348222
173 O 2 3.045919 3.475370 -0.521289 -0.429451
174 O 2 3.048361 3.462834 -0.511195 -0.414473
175 O 2 3.079437 3.442067 -0.521504 -0.362629
176 O 2 3.022251 3.477330 -0.499581 -0.455080
177 Ce 1 5.861391 5.093920 1.044689 0.767471
178 Ce 1 5.861356 5.073035 1.065609 0.788321
179 Ce 1 5.853099 5.098422 1.048480 0.754677
180 Ce 1 5.963897 5.094614 0.941489 0.869283
181 O 2 3.076461 3.433676 -0.510137 -0.357215
182 O 2 3.157569 3.368680 -0.526249 -0.211111
183 O 2 3.046122 3.465945 -0.512067 -0.419822
184 O 2 3.147353 3.374046 -0.521399 -0.226692
185 O 2 3.167846 3.361255 -0.529101 -0.193408
186 O 2 3.083085 3.443821 -0.526907 -0.360736
187 O 2 3.174295 3.355209 -0.529503 -0.180914
188 O 2 3.013296 3.487644 -0.500940 -0.474348
189 Ce 1 5.932521 5.042931 1.024548 0.889589
190 Ce 1 5.167436 5.768539 1.064025 -0.601103
191 Ce 1 5.836129 5.113143 1.050729 0.722986
192 Ce 1 5.919722 5.050205 1.030073 0.869518
193 O 2 3.246647 3.283193 -0.529840 -0.036546
194 O 2 3.172237 3.358072 -0.530309 -0.185835
195 O 2 3.162344 3.368558 -0.530902 -0.206214
196 O 2 3.078296 3.446457 -0.524753 -0.368161
197 O 2 3.051843 3.463204 -0.515047 -0.411360
198 O 2 3.153611 3.372065 -0.525676 -0.218454
199 O 2 3.152559 3.375911 -0.528470 -0.223352
200 O 2 3.270469 3.262631 -0.533100 0.007839
201 Ce 1 5.862433 5.085688 1.051879 0.776745
202 Ce 1 5.864538 5.086165 1.049297 0.778373
203 Ce 1 5.841364 5.107058 1.051578 0.734306
204 Ce 1 5.860576 5.076186 1.063238 0.784389
205 O 2 3.088809 3.438478 -0.527287 -0.349669
206 O 2 3.075956 3.448850 -0.524807 -0.372894
207 O 2 3.172425 3.355457 -0.527882 -0.183032
208 O 2 3.176564 3.355762 -0.532326 -0.179197
209 O 2 3.166828 3.363043 -0.529871 -0.196215
210 O 2 3.185164 3.349484 -0.534648 -0.164320
211 O 2 3.080176 3.445534 -0.525710 -0.365359
212 O 2 3.037151 3.469611 -0.506762 -0.432460
213 Ce 1 5.158884 5.773932 1.067184 -0.615048
214 Ce 1 5.849718 5.099643 1.050639 0.750076
215 Ce 1 5.837349 5.103480 1.059171 0.733869
216 Ce 1 5.928533 5.042435 1.029031 0.886098
217 O 2 3.072513 3.451372 -0.523886 -0.378859
218 O 2 3.072176 3.449152 -0.521328 -0.376976
219 O 2 3.064383 3.455145 -0.519529 -0.390762
220 O 2 3.056955 3.463339 -0.520295 -0.406384
221 O 2 3.026739 3.480948 -0.507688 -0.454209
222 O 2 3.064727 3.455987 -0.520714 -0.391259
223 O 2 3.038064 3.471241 -0.509305 -0.433177
224 O 2 3.071316 3.452166 -0.523482 -0.380850
225 Ce 1 5.936058 5.038389 1.025552 0.897669
226 Ce 1 5.853387 5.103388 1.043225 0.749999
227 Ce 1 5.848557 5.102928 1.048515 0.745629
228 Ce 1 5.864109 5.088332 1.047560 0.775777
229 O 2 3.025426 3.485048 -0.510474 -0.459622
230 O 2 3.039655 3.471272 -0.510927 -0.431617
231 O 2 3.056288 3.465428 -0.521716 -0.409139
232 O 2 3.053896 3.467173 -0.521070 -0.413277
233 O 2 3.042900 3.468929 -0.511829 -0.426029
234 O 2 3.015772 3.487331 -0.503103 -0.471559
235 O 2 3.029596 3.480738 -0.510334 -0.451142
236 O 2 3.063216 3.460285 -0.523501 -0.397069
237 Ce 1 5.855786 5.098826 1.045388 0.756960
238 Ce 1 5.940000 5.039387 1.020613 0.900613
239 Ce 1 5.858240 5.100588 1.041172 0.757652
240 Ce 1 5.928051 5.046429 1.025520 0.881622
241 O 2 3.031807 3.479859 -0.511666 -0.448051
242 O 2 3.063959 3.456646 -0.520604 -0.392687
243 O 2 3.158669 3.372436 -0.531105 -0.213767
244 O 2 3.187574 3.347460 -0.535034 -0.159886
245 O 2 3.121296 3.394403 -0.515699 -0.273107
246 O 2 3.133645 3.385181 -0.518826 -0.251535
247 O 2 3.074756 3.449568 -0.524324 -0.374812
248 O 2 3.054979 3.460486 -0.515465 -0.405507
249 Ce 1 5.160294 5.778003 1.061703 -0.617709
250 Ce 1 5.929853 5.044374 1.025773 0.885479
251 Ce 1 5.851704 5.099308 1.048988 0.752396
252 Ce 1 5.936149 5.045000 1.018851 0.891149
253 O 2 3.078809 3.447340 -0.526148 -0.368531
254 O 2 3.070433 3.452145 -0.522578 -0.381712
255 O 2 3.035394 3.475806 -0.511199 -0.440412
256 O 2 3.081150 3.446256 -0.527406 -0.365107
257 O 2 3.183714 3.345219 -0.528933 -0.161504
258 O 2 3.036727 3.473091 -0.509818 -0.436364
259 O 2 3.017926 3.487748 -0.505674 -0.469822
260 O 2 3.062690 3.456837 -0.519527 -0.394147
261 Ce 1 5.851580 5.098590 1.049830 0.752991
262 Ce 1 5.857939 5.094139 1.047923 0.763800
263 Ce 1 5.935145 5.040815 1.024041 0.894330
264 Ce 1 5.941971 5.038123 1.019905 0.903848
265 O 2 3.038936 3.472554 -0.511490 -0.433618
266 O 2 3.074496 3.451187 -0.525684 -0.376691
267 O 2 3.047435 3.466801 -0.514236 -0.419366
268 O 2 3.144544 3.381118 -0.525662 -0.236574
269 O 2 3.084737 3.440266 -0.525004 -0.355529
270 O 2 3.042866 3.472312 -0.515178 -0.429447
271 O 2 3.042554 3.470584 -0.513138 -0.428030
272 O 2 3.067253 3.455850 -0.523103 -0.388597
273 Ce 1 5.850725 5.101504 1.047771 0.749221
274 Ce 1 5.862612 5.092214 1.045174 0.770397
275 Ce 1 5.932157 5.042179 1.025664 0.889978
276 Ce 1 5.934554 5.045399 1.020047 0.889154
277 O 2 3.030152 3.479319 -0.509471 -0.449167
278 O 2 3.020753 3.489047 -0.509800 -0.468295
279 O 2 3.073163 3.450484 -0.523646 -0.377321
280 O 2 3.062735 3.455368 -0.518103 -0.392633
281 O 2 3.098519 3.437485 -0.536004 -0.338966
282 O 2 3.054848 3.462738 -0.517587 -0.407890
283 O 2 3.069385 3.456031 -0.525416 -0.386645
284 O 2 3.026497 3.481693 -0.508190 -0.455196
285 Ce 1 5.850185 5.086973 1.062842 0.763212
286 Ce 1 5.853252 5.096893 1.049856 0.756359
287 Ce 1 5.864478 5.089850 1.045672 0.774628
288 Ce 1 5.932733 5.047043 1.020223 0.885690
289 O 2 3.023163 3.484176 -0.507339 -0.461013
290 O 2 3.080301 3.445732 -0.526034 -0.365431
291 O 2 3.144729 3.380714 -0.525443 -0.235985
292 O 2 3.028350 3.480734 -0.509083 -0.452384
293 O 2 3.084036 3.442721 -0.526756 -0.358685
294 O 2 3.066339 3.457545 -0.523885 -0.391206
295 O 2 3.034644 3.476860 -0.511504 -0.442216
296 O 2 3.042023 3.474464 -0.516487 -0.432441
297 Ce 1 5.859576 5.092386 1.048038 0.767191
298 Ce 1 5.855146 5.094308 1.050546 0.760838
299 Ce 1 5.861732 5.093277 1.044992 0.768455
300 Ce 1 5.934151 5.046937 1.018911 0.887214
301 O 2 3.032215 3.480210 -0.512425 -0.447995
302 O 2 3.065207 3.455355 -0.520562 -0.390149
303 O 2 3.029139 3.477855 -0.506994 -0.448717
304 O 2 3.072881 3.451316 -0.524197 -0.378435
305 O 2 3.035492 3.476584 -0.512076 -0.441092
306 O 2 3.095287 3.419918 -0.515206 -0.324631
307 O 2 3.070873 3.453326 -0.524198 -0.382453
308 O 2 3.066801 3.457517 -0.524318 -0.390716
309 Ce 1 5.931370 5.045105 1.023525 0.886266
310 Ce 1 5.936782 5.038455 1.024763 0.898327
311 Ce 1 5.860017 5.092129 1.047854 0.767888
312 Ce 1 5.925926 5.043910 1.030164 0.882016
313 O 2 3.101247 3.412017 -0.513264 -0.310770
314 O 2 3.164627 3.366295 -0.530922 -0.201668
315 O 2 3.073309 3.450694 -0.524002 -0.377385
316 O 2 3.066427 3.452547 -0.518974 -0.386120
317 O 2 3.046493 3.465826 -0.512319 -0.419333
318 O 2 3.065971 3.455926 -0.521897 -0.389955
319 O 2 3.176203 3.354790 -0.530992 -0.178587
320 O 2 3.147613 3.381141 -0.528754 -0.233528
321 Ce 1 5.933816 5.041326 1.024858 0.892490
322 Ce 1 5.851244 5.099296 1.049460 0.751947
323 Ce 1 5.850119 5.101853 1.048028 0.748266
# Total charge and spin 1294.000000 1292.000000 -0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.731 5.947 0.784 -0.677
2 O 2 6.000 2.717 2.945 -0.228 0.338
3 O 2 6.000 2.626 3.032 -0.407 0.342
4 O 2 6.000 2.710 2.951 -0.241 0.339
5 O 2 6.000 2.676 2.997 -0.320 0.327
6 O 2 6.000 2.634 3.027 -0.393 0.338
7 O 2 6.000 2.755 2.918 -0.163 0.327
8 O 2 6.000 2.674 2.999 -0.325 0.327
9 O 2 6.000 2.779 2.900 -0.122 0.321
10 Ce 1 12.000 6.658 6.004 0.654 -0.661
11 Ce 1 12.000 6.733 5.936 0.797 -0.668
12 Ce 1 12.000 6.660 5.992 0.668 -0.652
13 Ce 1 12.000 6.729 5.945 0.784 -0.673
14 O 2 6.000 2.682 2.989 -0.307 0.330
15 O 2 6.000 2.658 3.010 -0.352 0.332
16 O 2 6.000 2.665 3.006 -0.341 0.330
17 O 2 6.000 2.660 3.009 -0.349 0.330
18 O 2 6.000 2.618 3.039 -0.421 0.342
19 O 2 6.000 2.680 2.986 -0.306 0.334
20 O 2 6.000 2.640 3.021 -0.381 0.340
21 O 2 6.000 2.656 3.010 -0.354 0.335
22 Ce 1 12.000 6.733 5.944 0.789 -0.676
23 Ce 1 12.000 6.736 5.944 0.791 -0.680
24 Ce 1 12.000 6.729 5.937 0.792 -0.666
25 Ce 1 12.000 6.730 5.939 0.791 -0.669
26 O 2 6.000 2.764 2.908 -0.144 0.327
27 O 2 6.000 2.840 2.836 0.004 0.324
28 O 2 6.000 2.668 3.002 -0.334 0.329
29 O 2 6.000 2.737 2.937 -0.201 0.326
30 O 2 6.000 2.753 2.925 -0.171 0.322
31 O 2 6.000 2.677 2.995 -0.318 0.329
32 O 2 6.000 2.794 2.874 -0.080 0.332
33 O 2 6.000 2.706 2.958 -0.253 0.336
34 Ce 1 12.000 6.659 5.995 0.664 -0.654
35 Ce 1 12.000 5.976 6.659 -0.683 -0.636
36 Ce 1 12.000 6.650 6.005 0.646 -0.655
37 Ce 1 12.000 6.656 6.006 0.649 -0.662
38 O 2 6.000 2.700 2.959 -0.259 0.341
39 O 2 6.000 2.739 2.932 -0.193 0.329
40 O 2 6.000 2.765 2.908 -0.142 0.327
41 O 2 6.000 2.743 2.963 -0.220 0.295
42 O 2 6.000 2.760 2.916 -0.156 0.323
43 O 2 6.000 2.709 2.949 -0.241 0.342
44 O 2 6.000 2.668 2.996 -0.329 0.336
45 O 2 6.000 2.673 3.001 -0.328 0.326
46 Ce 1 12.000 5.976 6.657 -0.681 -0.633
47 Ce 1 12.000 6.658 5.973 0.685 -0.631
48 Ce 1 12.000 6.736 5.871 0.865 -0.606
49 Ce 1 12.000 6.742 5.941 0.801 -0.683
50 O 2 6.000 2.629 3.030 -0.401 0.340
51 O 2 6.000 2.675 2.995 -0.320 0.330
52 O 2 6.000 2.649 3.018 -0.369 0.333
53 O 2 6.000 2.659 3.005 -0.346 0.336
54 O 2 6.000 2.661 3.011 -0.350 0.329
55 O 2 6.000 2.670 3.003 -0.333 0.328
56 O 2 6.000 2.747 2.926 -0.179 0.328
57 O 2 6.000 2.665 3.006 -0.340 0.329
58 Ce 1 12.000 6.663 5.995 0.668 -0.658
59 Ce 1 12.000 6.652 5.996 0.656 -0.648
60 Ce 1 12.000 6.648 5.999 0.650 -0.647
61 Ce 1 12.000 6.734 5.938 0.796 -0.672
62 O 2 6.000 2.719 2.947 -0.228 0.335
63 O 2 6.000 2.711 2.998 -0.287 0.291
64 O 2 6.000 2.765 2.943 -0.178 0.292
65 O 2 6.000 2.669 3.031 -0.363 0.300
66 O 2 6.000 2.787 2.886 -0.099 0.327
67 O 2 6.000 2.636 3.021 -0.385 0.343
68 O 2 6.000 2.742 2.922 -0.180 0.336
69 Ce 1 12.000 6.712 5.906 0.806 -0.619
70 Ce 1 12.000 6.721 5.902 0.819 -0.623
71 Ce 1 12.000 6.727 5.920 0.807 -0.647
72 Ce 1 12.000 6.669 5.966 0.703 -0.634
73 O 2 6.000 2.638 3.023 -0.386 0.339
74 O 2 6.000 2.706 2.957 -0.251 0.338
75 O 2 6.000 2.676 2.995 -0.319 0.330
76 O 2 6.000 2.733 2.936 -0.203 0.331
77 O 2 6.000 2.701 2.965 -0.263 0.334
78 O 2 6.000 2.678 2.992 -0.314 0.330
79 O 2 6.000 2.752 2.928 -0.176 0.320
80 O 2 6.000 2.764 2.909 -0.144 0.327
81 Ce 1 12.000 6.731 5.940 0.792 -0.671
82 Ce 1 12.000 6.002 6.661 -0.659 -0.663
83 Ce 1 12.000 6.730 5.921 0.809 -0.651
84 Ce 1 12.000 5.991 6.663 -0.672 -0.654
85 O 2 6.000 2.787 2.886 -0.099 0.326
86 O 2 6.000 2.610 3.049 -0.439 0.341
87 O 2 6.000 2.739 2.933 -0.194 0.328
88 O 2 6.000 2.737 2.937 -0.200 0.327
89 O 2 6.000 2.741 2.936 -0.195 0.323
90 O 2 6.000 2.763 2.912 -0.148 0.325
91 O 2 6.000 2.656 3.013 -0.357 0.331
92 O 2 6.000 2.681 2.993 -0.313 0.326
93 Ce 1 12.000 5.988 6.663 -0.675 -0.651
94 Ce 1 12.000 6.652 6.007 0.645 -0.658
95 Ce 1 12.000 6.656 5.993 0.663 -0.648
96 Ce 1 12.000 6.728 5.952 0.775 -0.680
97 O 2 6.000 2.679 2.976 -0.297 0.346
98 O 2 6.000 2.668 3.004 -0.336 0.328
99 O 2 6.000 2.722 2.986 -0.264 0.292
100 O 2 6.000 2.645 3.017 -0.372 0.338
101 O 2 6.000 2.661 3.009 -0.348 0.330
102 O 2 6.000 2.687 2.982 -0.295 0.331
103 O 2 6.000 2.677 2.998 -0.321 0.326
104 O 2 6.000 2.656 3.002 -0.346 0.342
105 Ce 1 12.000 6.662 5.967 0.695 -0.629
106 Ce 1 12.000 6.654 5.995 0.659 -0.650
107 Ce 1 12.000 6.652 6.005 0.647 -0.656
108 Ce 1 12.000 6.729 5.939 0.790 -0.668
109 O 2 6.000 2.751 2.918 -0.166 0.331
110 O 2 6.000 2.633 3.027 -0.394 0.341
111 O 2 6.000 2.701 2.963 -0.262 0.336
112 O 2 6.000 2.651 3.013 -0.362 0.337
113 O 2 6.000 2.674 3.002 -0.328 0.324
114 O 2 6.000 2.763 2.916 -0.153 0.321
115 O 2 6.000 2.679 2.994 -0.315 0.327
116 O 2 6.000 2.734 2.939 -0.205 0.327
117 Ce 1 12.000 6.728 5.938 0.790 -0.666
118 Ce 1 12.000 6.735 5.938 0.797 -0.673
119 Ce 1 12.000 6.659 5.997 0.662 -0.656
120 Ce 1 12.000 6.663 5.992 0.671 -0.655
121 O 2 6.000 2.641 3.022 -0.381 0.337
122 O 2 6.000 2.650 3.018 -0.368 0.332
123 O 2 6.000 2.679 2.994 -0.315 0.327
124 O 2 6.000 2.668 2.999 -0.331 0.333
125 O 2 6.000 2.671 2.997 -0.326 0.332
126 O 2 6.000 2.662 3.009 -0.347 0.329
127 O 2 6.000 2.668 3.004 -0.336 0.328
128 O 2 6.000 2.641 3.022 -0.381 0.337
129 Ce 1 12.000 6.654 6.006 0.648 -0.660
130 Ce 1 12.000 6.659 5.995 0.664 -0.654
131 Ce 1 12.000 6.658 5.998 0.660 -0.656
132 Ce 1 12.000 6.724 5.949 0.775 -0.673
133 O 2 6.000 2.663 3.011 -0.348 0.326
134 O 2 6.000 2.672 3.002 -0.330 0.326
135 O 2 6.000 2.653 3.017 -0.364 0.331
136 O 2 6.000 2.645 3.016 -0.371 0.339
137 O 2 6.000 2.659 3.004 -0.345 0.337
138 O 2 6.000 2.627 3.036 -0.409 0.337
139 O 2 6.000 2.645 3.019 -0.373 0.336
140 O 2 6.000 2.635 3.026 -0.391 0.338
141 Ce 1 12.000 6.655 6.004 0.652 -0.659
142 Ce 1 12.000 6.730 5.945 0.785 -0.676
143 Ce 1 12.000 6.731 5.944 0.787 -0.675
144 Ce 1 12.000 6.661 5.972 0.688 -0.633
145 O 2 6.000 2.751 2.920 -0.169 0.329
146 O 2 6.000 2.766 2.909 -0.143 0.325
147 O 2 6.000 2.608 3.049 -0.441 0.343
148 O 2 6.000 2.632 3.031 -0.399 0.337
149 O 2 6.000 2.643 3.019 -0.376 0.338
150 O 2 6.000 2.648 3.018 -0.370 0.334
151 O 2 6.000 2.770 2.899 -0.130 0.331
152 O 2 6.000 2.749 2.927 -0.178 0.323
153 Ce 1 12.000 6.732 5.950 0.783 -0.682
154 Ce 1 12.000 6.733 5.944 0.789 -0.677
155 Ce 1 12.000 6.649 5.988 0.661 -0.636
156 Ce 1 12.000 6.730 5.947 0.783 -0.678
157 O 2 6.000 2.640 3.019 -0.379 0.342
158 O 2 6.000 2.736 2.938 -0.202 0.326
159 O 2 6.000 2.678 2.992 -0.314 0.330
160 O 2 6.000 2.729 2.942 -0.212 0.329
161 O 2 6.000 2.694 2.969 -0.274 0.337
162 O 2 6.000 2.659 3.009 -0.350 0.332
163 O 2 6.000 2.758 2.913 -0.155 0.328
164 O 2 6.000 2.660 3.011 -0.351 0.328
165 Ce 1 12.000 6.656 6.000 0.656 -0.657
166 Ce 1 12.000 5.996 6.660 -0.665 -0.656
167 Ce 1 12.000 6.649 6.009 0.640 -0.658
168 Ce 1 12.000 6.733 5.945 0.788 -0.678
169 O 2 6.000 2.705 2.960 -0.255 0.335
170 O 2 6.000 2.708 3.000 -0.292 0.292
171 O 2 6.000 2.660 3.011 -0.351 0.329
172 O 2 6.000 2.686 2.988 -0.302 0.326
173 O 2 6.000 2.649 3.020 -0.371 0.331
174 O 2 6.000 2.651 3.008 -0.358 0.341
175 O 2 6.000 2.675 2.990 -0.315 0.335
176 O 2 6.000 2.629 3.021 -0.391 0.350
177 Ce 1 12.000 6.658 6.006 0.652 -0.664
178 Ce 1 12.000 6.666 5.961 0.704 -0.627
179 Ce 1 12.000 6.658 5.998 0.659 -0.656
180 Ce 1 12.000 6.701 5.916 0.785 -0.618
181 O 2 6.000 2.674 2.980 -0.306 0.345
182 O 2 6.000 2.744 2.927 -0.183 0.330
183 O 2 6.000 2.650 3.012 -0.362 0.338
184 O 2 6.000 2.736 2.931 -0.195 0.333
185 O 2 6.000 2.752 2.921 -0.168 0.327
186 O 2 6.000 2.682 2.993 -0.312 0.325
187 O 2 6.000 2.759 2.915 -0.156 0.326
188 O 2 6.000 2.625 3.032 -0.407 0.342
189 Ce 1 12.000 6.732 5.938 0.794 -0.670
190 Ce 1 12.000 6.000 6.658 -0.657 -0.658
191 Ce 1 12.000 6.646 6.007 0.639 -0.654
192 Ce 1 12.000 6.735 5.930 0.805 -0.665
193 O 2 6.000 2.822 2.853 -0.032 0.325
194 O 2 6.000 2.757 2.919 -0.162 0.324
195 O 2 6.000 2.748 2.926 -0.179 0.326
196 O 2 6.000 2.675 2.994 -0.318 0.331
197 O 2 6.000 2.654 3.009 -0.355 0.338
198 O 2 6.000 2.741 2.930 -0.189 0.329
199 O 2 6.000 2.740 2.933 -0.194 0.327
200 O 2 6.000 2.840 2.835 0.005 0.325
201 Ce 1 12.000 6.666 5.983 0.683 -0.649
202 Ce 1 12.000 6.669 5.985 0.684 -0.654
203 Ce 1 12.000 6.655 5.997 0.658 -0.653
204 Ce 1 12.000 6.669 5.958 0.711 -0.627
205 O 2 6.000 2.684 2.985 -0.302 0.331
206 O 2 6.000 2.674 2.997 -0.323 0.329
207 O 2 6.000 2.758 2.918 -0.159 0.324
208 O 2 6.000 2.759 2.915 -0.156 0.326
209 O 2 6.000 2.750 2.920 -0.170 0.330
210 O 2 6.000 2.768 2.911 -0.143 0.321
211 O 2 6.000 2.678 2.994 -0.316 0.328
212 O 2 6.000 2.642 3.015 -0.373 0.343
213 Ce 1 12.000 5.991 6.660 -0.670 -0.651
214 Ce 1 12.000 6.655 6.003 0.652 -0.658
215 Ce 1 12.000 6.658 5.989 0.669 -0.647
216 Ce 1 12.000 6.737 5.927 0.809 -0.664
217 O 2 6.000 2.671 2.999 -0.328 0.329
218 O 2 6.000 2.671 2.997 -0.326 0.332
219 O 2 6.000 2.665 3.002 -0.338 0.333
220 O 2 6.000 2.659 3.012 -0.353 0.329
221 O 2 6.000 2.634 3.026 -0.392 0.340
222 O 2 6.000 2.665 3.003 -0.338 0.332
223 O 2 6.000 2.644 3.017 -0.374 0.339
224 O 2 6.000 2.670 3.000 -0.330 0.330
225 Ce 1 12.000 6.737 5.932 0.805 -0.668
226 Ce 1 12.000 6.648 6.016 0.632 -0.664
227 Ce 1 12.000 6.650 6.007 0.643 -0.657
228 Ce 1 12.000 6.668 5.987 0.680 -0.655
229 O 2 6.000 2.633 3.031 -0.398 0.337
230 O 2 6.000 2.645 3.017 -0.372 0.338
231 O 2 6.000 2.659 3.013 -0.355 0.328
232 O 2 6.000 2.656 3.015 -0.359 0.329
233 O 2 6.000 2.648 3.015 -0.368 0.337
234 O 2 6.000 2.625 3.032 -0.407 0.342
235 O 2 6.000 2.637 3.027 -0.390 0.336
236 O 2 6.000 2.665 3.009 -0.345 0.326
237 Ce 1 12.000 6.652 6.012 0.640 -0.664
238 Ce 1 12.000 6.732 5.943 0.789 -0.675
239 Ce 1 12.000 6.650 6.013 0.636 -0.663
240 Ce 1 12.000 6.731 5.942 0.789 -0.672
241 O 2 6.000 2.638 3.025 -0.387 0.337
242 O 2 6.000 2.665 3.004 -0.340 0.331
243 O 2 6.000 2.745 2.931 -0.186 0.323
244 O 2 6.000 2.770 2.909 -0.139 0.321
245 O 2 6.000 2.715 2.950 -0.234 0.335
246 O 2 6.000 2.724 2.940 -0.217 0.336
247 O 2 6.000 2.673 2.998 -0.324 0.329
248 O 2 6.000 2.656 3.006 -0.350 0.338
249 Ce 1 12.000 5.997 6.661 -0.664 -0.658
250 Ce 1 12.000 6.730 5.940 0.790 -0.671
251 Ce 1 12.000 6.654 6.004 0.650 -0.657
252 Ce 1 12.000 6.732 5.951 0.780 -0.683
253 O 2 6.000 2.677 2.996 -0.319 0.327
254 O 2 6.000 2.671 3.001 -0.330 0.328
255 O 2 6.000 2.641 3.021 -0.380 0.337
256 O 2 6.000 2.678 2.994 -0.316 0.328
257 O 2 6.000 2.765 2.906 -0.141 0.328
258 O 2 6.000 2.644 3.020 -0.377 0.336
259 O 2 6.000 2.629 3.035 -0.406 0.337
260 O 2 6.000 2.664 3.005 -0.341 0.331
261 Ce 1 12.000 6.657 5.996 0.661 -0.653
262 Ce 1 12.000 6.661 5.999 0.663 -0.660
263 Ce 1 12.000 6.728 5.943 0.786 -0.671
264 Ce 1 12.000 6.737 5.941 0.795 -0.678
265 O 2 6.000 2.644 3.019 -0.374 0.337
266 O 2 6.000 2.673 3.000 -0.327 0.327
267 O 2 6.000 2.652 3.014 -0.363 0.334
268 O 2 6.000 2.733 2.938 -0.205 0.330
269 O 2 6.000 2.680 2.988 -0.307 0.332
270 O 2 6.000 2.648 3.018 -0.370 0.334
271 O 2 6.000 2.647 3.016 -0.369 0.337
272 O 2 6.000 2.668 3.004 -0.336 0.329
273 Ce 1 12.000 6.649 6.003 0.646 -0.652
274 Ce 1 12.000 6.663 5.995 0.668 -0.658
275 Ce 1 12.000 6.731 5.939 0.793 -0.670
276 Ce 1 12.000 6.730 5.948 0.783 -0.678
277 O 2 6.000 2.637 3.025 -0.388 0.338
278 O 2 6.000 2.630 3.035 -0.405 0.335
279 O 2 6.000 2.673 2.999 -0.326 0.329
280 O 2 6.000 2.664 3.003 -0.340 0.333
281 O 2 6.000 2.692 2.985 -0.293 0.323
282 O 2 6.000 2.658 3.010 -0.352 0.333
283 O 2 6.000 2.669 3.004 -0.335 0.326
284 O 2 6.000 2.635 3.028 -0.393 0.336
285 Ce 1 12.000 6.652 5.984 0.667 -0.636
286 Ce 1 12.000 6.656 6.001 0.655 -0.656
287 Ce 1 12.000 6.659 5.995 0.664 -0.654
288 Ce 1 12.000 6.731 5.947 0.785 -0.678
289 O 2 6.000 2.632 3.030 -0.398 0.338
290 O 2 6.000 2.678 2.994 -0.316 0.328
291 O 2 6.000 2.733 2.938 -0.205 0.329
292 O 2 6.000 2.636 3.027 -0.391 0.337
293 O 2 6.000 2.680 2.990 -0.310 0.330
294 O 2 6.000 2.667 3.005 -0.339 0.328
295 O 2 6.000 2.641 3.022 -0.381 0.337
296 O 2 6.000 2.648 3.023 -0.375 0.329
297 Ce 1 12.000 6.669 5.986 0.682 -0.655
298 Ce 1 12.000 6.656 6.004 0.652 -0.660
299 Ce 1 12.000 6.663 5.996 0.667 -0.659
300 Ce 1 12.000 6.736 5.949 0.787 -0.685
301 O 2 6.000 2.639 3.026 -0.387 0.335
302 O 2 6.000 2.666 3.003 -0.337 0.332
303 O 2 6.000 2.636 3.023 -0.387 0.340
304 O 2 6.000 2.673 3.000 -0.327 0.328
305 O 2 6.000 2.643 3.024 -0.381 0.333
306 O 2 6.000 2.693 2.973 -0.280 0.334
307 O 2 6.000 2.668 3.001 -0.332 0.331
308 O 2 6.000 2.666 3.005 -0.339 0.328
309 Ce 1 12.000 6.732 5.943 0.789 -0.676
310 Ce 1 12.000 6.729 5.941 0.788 -0.671
311 Ce 1 12.000 6.659 5.994 0.665 -0.653
312 Ce 1 12.000 6.732 5.931 0.802 -0.663
313 O 2 6.000 2.698 2.966 -0.268 0.336
314 O 2 6.000 2.749 2.925 -0.176 0.326
315 O 2 6.000 2.673 2.999 -0.327 0.328
316 O 2 6.000 2.666 2.999 -0.333 0.335
317 O 2 6.000 2.649 3.011 -0.362 0.340
318 O 2 6.000 2.667 3.005 -0.338 0.328
319 O 2 6.000 2.759 2.915 -0.155 0.326
320 O 2 6.000 2.736 2.938 -0.202 0.326
321 Ce 1 12.000 6.732 5.940 0.792 -0.672
322 Ce 1 12.000 6.657 5.991 0.666 -0.648
323 Ce 1 12.000 6.653 6.008 0.645 -0.662
Total Charge -0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7650.169333336980344
-------- Informations at step = 13 ------------
Optimization Method = BFGS
Total Energy = -7650.1693333370
Internal Pressure [bar] = 575.2739626355
Real energy change = -0.0068231289
Predicted change in energy = -0.0005646279
Scaling factor = 0.0000000000
Step size = 0.0129362644
Trust radius = 1.8897261329
Decrease in energy = YES
Used time = 368.666
Convergence check :
Max. step size = 0.0129362644
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0018945257
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0048536985
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0007315018
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 574.2607126355
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 14
--------------------------
CELL| Volume [angstrom^3]: 4784.257388
CELL| Vector a [angstrom]: 16.851 0.000 0.000 |a| = 16.850980
CELL| Vector b [angstrom]: -0.017 16.836 0.000 |b| = 16.835957
CELL| Vector c [angstrom]: 0.031 0.030 16.864 |c| = 16.863714
CELL| Angle (b,c), alpha [degree]: 89.898767
CELL| Angle (a,c), beta [degree]: 89.893031
CELL| Angle (a,b), gamma [degree]: 90.059029
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1948604 cutoff [a.u.] 250.00
count for grid 2: 1173710 cutoff [a.u.] 83.33
count for grid 3: 897901 cutoff [a.u.] 27.78
count for grid 4: 573946 cutoff [a.u.] 9.26
total gridlevel count : 4594161
PW_GRID| Information for grid number 57
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.2335E-02 Volume (a.u.^3) 32285.7696
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 600.0 600 600
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 58
PW_GRID| Number of the reference grid 57
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1312E-01 Volume (a.u.^3) 32285.7696
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 59
PW_GRID| Number of the reference grid 57
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7653E-01 Volume (a.u.^3) 32285.7696
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 60
PW_GRID| Number of the reference grid 57
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3543 Volume (a.u.^3) 32285.7696
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 57
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 58
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 59
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 60
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 15.1 0.00014660 -7650.1230279750 -7.65E+03
2 OT DIIS 0.80E-01 25.6 0.00006496 -7650.1456619597 -2.26E-02
3 OT DIIS 0.80E-01 25.7 0.00003689 -7650.1523943327 -6.73E-03
4 OT DIIS 0.80E-01 25.6 0.00002863 -7650.1560145226 -3.62E-03
5 OT DIIS 0.80E-01 25.8 0.00002044 -7650.1606285932 -4.61E-03
6 OT DIIS 0.80E-01 25.7 0.00001568 -7650.1635903375 -2.96E-03
7 OT DIIS 0.80E-01 25.7 0.00001302 -7650.1654756608 -1.89E-03
8 OT DIIS 0.80E-01 25.8 0.00001158 -7650.1668065190 -1.33E-03
9 OT DIIS 0.80E-01 25.8 0.00001085 -7650.1677503331 -9.44E-04
10 OT DIIS 0.80E-01 25.7 0.00000987 -7650.1692788428 -1.53E-03
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -2585.9999999996 0.0000000004
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000004
Total charge density g-space grids: 0.0000000004
Overlap energy of the core charge distribution: 0.00000000003406
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4494.48399878303098
Hartree energy: 6463.50012343161325
Exchange-correlation energy: -1320.38611269338958
Total energy: -7650.16927884282086
outer SCF iter = 1 RMS gradient = 0.99E-05 energy = -7650.1692788428
outer SCF loop converged in 1 iterations or 10 steps
Integrated absolute spin density : 162.8609326152
Ideal and single determinant S**2 : 2.000000 68.956109
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_14.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_14.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.924711 5.052807 1.022482 0.871904
2 O 2 3.126754 3.389674 -0.516428 -0.262920
3 O 2 3.016108 3.488372 -0.504480 -0.472264
4 O 2 3.114775 3.400456 -0.515231 -0.285681
5 O 2 3.070555 3.452017 -0.522572 -0.381462
6 O 2 3.031113 3.478902 -0.510015 -0.447788
7 O 2 3.166811 3.361382 -0.528193 -0.194571
8 O 2 3.078362 3.446840 -0.525203 -0.368478
9 O 2 3.190324 3.344126 -0.534450 -0.153802
10 Ce 1 5.849413 5.104068 1.046518 0.745345
11 Ce 1 5.928592 5.043394 1.028014 0.885198
12 Ce 1 5.845567 5.100731 1.053703 0.744836
13 Ce 1 5.924746 5.048023 1.027232 0.876723
14 O 2 3.080930 3.443319 -0.524249 -0.362389
15 O 2 3.056583 3.463501 -0.520084 -0.406918
16 O 2 3.062818 3.458574 -0.521392 -0.395755
17 O 2 3.058635 3.460946 -0.519580 -0.402311
18 O 2 3.003914 3.496023 -0.499937 -0.492108
19 O 2 3.087691 3.437281 -0.524972 -0.349589
20 O 2 3.032905 3.476197 -0.509102 -0.443292
21 O 2 3.053371 3.463168 -0.516539 -0.409797
22 Ce 1 5.940215 5.037660 1.022125 0.902555
23 Ce 1 5.942319 5.037699 1.019982 0.904620
24 Ce 1 5.932510 5.040668 1.026821 0.891842
25 Ce 1 5.929308 5.045566 1.025126 0.883742
26 O 2 3.184860 3.350625 -0.535485 -0.165766
27 O 2 3.265921 3.261962 -0.527884 0.003959
28 O 2 3.073362 3.453778 -0.527140 -0.380417
29 O 2 3.148841 3.378456 -0.527298 -0.229615
30 O 2 3.172164 3.365580 -0.537744 -0.193415
31 O 2 3.073737 3.448802 -0.522539 -0.375065
32 O 2 3.213194 3.308548 -0.521742 -0.095354
33 O 2 3.109278 3.404506 -0.513784 -0.295228
34 Ce 1 5.858426 5.088294 1.053280 0.770132
35 Ce 1 5.141667 5.784163 1.074170 -0.642496
36 Ce 1 5.847062 5.103740 1.049198 0.743321
37 Ce 1 5.844277 5.108229 1.047494 0.736048
38 O 2 3.110383 3.409138 -0.519522 -0.298755
39 O 2 3.153372 3.373075 -0.526447 -0.219703
40 O 2 3.196491 3.336127 -0.532618 -0.139636
41 O 2 3.144875 3.409998 -0.554873 -0.265124
42 O 2 3.190526 3.349182 -0.539708 -0.158657
43 O 2 3.118718 3.394736 -0.513454 -0.276018
44 O 2 3.070676 3.450212 -0.520888 -0.379536
45 O 2 3.071043 3.453251 -0.524295 -0.382208
46 Ce 1 5.146293 5.777294 1.076414 -0.631001
47 Ce 1 5.849047 5.085112 1.065841 0.763935
48 Ce 1 5.995648 5.065255 0.939097 0.930392
49 Ce 1 5.947582 5.034879 1.017539 0.912704
50 O 2 3.023162 3.483252 -0.506414 -0.460090
51 O 2 3.074048 3.448224 -0.522272 -0.374177
52 O 2 3.043595 3.469466 -0.513061 -0.425871
53 O 2 3.054034 3.463551 -0.517585 -0.409517
54 O 2 3.059357 3.467184 -0.526541 -0.407827
55 O 2 3.069362 3.454523 -0.523885 -0.385161
56 O 2 3.162279 3.367190 -0.529468 -0.204911
57 O 2 3.061469 3.459133 -0.520602 -0.397663
58 Ce 1 5.855829 5.093492 1.050679 0.762337
59 Ce 1 5.841425 5.100842 1.057733 0.740583
60 Ce 1 5.843042 5.102164 1.054794 0.740877
61 Ce 1 5.931702 5.043506 1.024791 0.888196
62 O 2 3.129612 3.389505 -0.519117 -0.259893
63 O 2 3.116322 3.449360 -0.565683 -0.333038
64 O 2 3.180303 3.387572 -0.567876 -0.207269
65 O 2 3.071812 3.480449 -0.552261 -0.408637
66 O 2 3.217404 3.315267 -0.532671 -0.097863
67 O 2 3.032106 3.475158 -0.507264 -0.443053
68 O 2 3.161057 3.363509 -0.524567 -0.202452
69 Ce 1 5.974471 5.086438 0.939091 0.888033
70 Ce 1 5.987117 5.077754 0.935129 0.909363
71 Ce 1 5.927736 5.032353 1.039911 0.895383
72 Ce 1 5.868212 5.068256 1.063532 0.799955
73 O 2 3.035095 3.476308 -0.511403 -0.441213
74 O 2 3.113132 3.402130 -0.515262 -0.288998
75 O 2 3.076271 3.445977 -0.522248 -0.369706
76 O 2 3.145723 3.371652 -0.517375 -0.225929
77 O 2 3.106142 3.411250 -0.517392 -0.305108
78 O 2 3.081779 3.441867 -0.523646 -0.360088
79 O 2 3.166717 3.365511 -0.532229 -0.198794
80 O 2 3.181245 3.354280 -0.535525 -0.173034
81 Ce 1 5.923727 5.050377 1.025895 0.873350
82 Ce 1 5.171325 5.767822 1.060852 -0.596497
83 Ce 1 5.930087 5.030095 1.039819 0.899992
84 Ce 1 5.159103 5.778818 1.062080 -0.619715
85 O 2 3.207888 3.325510 -0.533398 -0.117623
86 O 2 2.995032 3.504386 -0.499418 -0.509353
87 O 2 3.154223 3.372821 -0.527044 -0.218597
88 O 2 3.148832 3.378833 -0.527665 -0.230001
89 O 2 3.141070 3.386824 -0.527894 -0.245754
90 O 2 3.181355 3.350364 -0.531718 -0.169009
91 O 2 3.050933 3.466696 -0.517629 -0.415763
92 O 2 3.087413 3.442125 -0.529538 -0.354712
93 Ce 1 5.149224 5.784481 1.066295 -0.635257
94 Ce 1 5.849107 5.100694 1.050199 0.748414
95 Ce 1 5.841525 5.104152 1.054323 0.737373
96 Ce 1 5.931221 5.048913 1.019867 0.882308
97 O 2 3.080506 3.429941 -0.510446 -0.349435
98 O 2 3.069895 3.453424 -0.523319 -0.383529
99 O 2 3.131016 3.435902 -0.566917 -0.304886
100 O 2 3.043342 3.469914 -0.513256 -0.426572
101 O 2 3.064157 3.461037 -0.525194 -0.396880
102 O 2 3.093253 3.434835 -0.528088 -0.341582
103 O 2 3.079586 3.448378 -0.527964 -0.368792
104 O 2 3.050316 3.458120 -0.508436 -0.407804
105 Ce 1 5.865010 5.071146 1.063844 0.793864
106 Ce 1 5.853239 5.092861 1.053901 0.760378
107 Ce 1 5.848361 5.102811 1.048828 0.745549
108 Ce 1 5.921447 5.052064 1.026489 0.869383
109 O 2 3.174749 3.353358 -0.528107 -0.178608
110 O 2 3.024897 3.480409 -0.505306 -0.455512
111 O 2 3.104629 3.409362 -0.513991 -0.304732
112 O 2 3.048449 3.465257 -0.513706 -0.416808
113 O 2 3.079619 3.450519 -0.530138 -0.370900
114 O 2 3.176718 3.354657 -0.531375 -0.177939
115 O 2 3.071294 3.451830 -0.523124 -0.380537
116 O 2 3.142789 3.386569 -0.529359 -0.243780
117 Ce 1 5.927385 5.043807 1.028808 0.883578
118 Ce 1 5.935899 5.039635 1.024466 0.896264
119 Ce 1 5.854501 5.094965 1.050534 0.759535
120 Ce 1 5.847760 5.101443 1.050797 0.746316
121 O 2 3.038538 3.475153 -0.513691 -0.436616
122 O 2 3.033520 3.478011 -0.511530 -0.444491
123 O 2 3.083840 3.444718 -0.528558 -0.360878
124 O 2 3.064171 3.456107 -0.520278 -0.391936
125 O 2 3.072024 3.449888 -0.521912 -0.377864
126 O 2 3.059864 3.463112 -0.522976 -0.403249
127 O 2 3.068100 3.455828 -0.523928 -0.387728
128 O 2 3.026057 3.481785 -0.507842 -0.455727
129 Ce 1 5.860088 5.092661 1.047251 0.767426
130 Ce 1 5.863755 5.086467 1.049778 0.777289
131 Ce 1 5.860866 5.091910 1.047225 0.768956
132 Ce 1 5.926173 5.047721 1.026106 0.878452
133 O 2 3.055736 3.465817 -0.521554 -0.410081
134 O 2 3.066100 3.457989 -0.524089 -0.391889
135 O 2 3.047338 3.471068 -0.518406 -0.423730
136 O 2 3.044424 3.468472 -0.512896 -0.424048
137 O 2 3.064597 3.454371 -0.518968 -0.389773
138 O 2 3.012898 3.492866 -0.505764 -0.479968
139 O 2 3.039016 3.473214 -0.512230 -0.434199
140 O 2 3.027867 3.480744 -0.508611 -0.452877
141 Ce 1 5.861424 5.093673 1.044903 0.767751
142 Ce 1 5.937382 5.043057 1.019561 0.894325
143 Ce 1 5.939343 5.038454 1.022202 0.900889
144 Ce 1 5.857300 5.081024 1.061676 0.776276
145 O 2 3.171292 3.359876 -0.531168 -0.188584
146 O 2 3.175225 3.353510 -0.528735 -0.178285
147 O 2 2.990301 3.505086 -0.495387 -0.514784
148 O 2 3.023536 3.484089 -0.507625 -0.460554
149 O 2 3.034759 3.474826 -0.509585 -0.440067
150 O 2 3.038155 3.474427 -0.512582 -0.436273
151 O 2 3.180832 3.345825 -0.526658 -0.164993
152 O 2 3.169415 3.363466 -0.532881 -0.194050
153 Ce 1 5.941889 5.039861 1.018249 0.902028
154 Ce 1 5.931558 5.044818 1.023624 0.886740
155 Ce 1 5.852072 5.088659 1.059269 0.763413
156 Ce 1 5.927335 5.049138 1.023527 0.878197
157 O 2 3.033544 3.474850 -0.508394 -0.441306
158 O 2 3.151065 3.375578 -0.526643 -0.224513
159 O 2 3.080295 3.445616 -0.525911 -0.365322
160 O 2 3.133299 3.389331 -0.522630 -0.256031
161 O 2 3.102364 3.412959 -0.515323 -0.310594
162 O 2 3.058530 3.463564 -0.522094 -0.405035
163 O 2 3.165853 3.363181 -0.529033 -0.197328
164 O 2 3.057333 3.463577 -0.520910 -0.406244
165 Ce 1 5.853112 5.096581 1.050307 0.756531
166 Ce 1 5.158881 5.776855 1.064264 -0.617974
167 Ce 1 5.842159 5.110235 1.047606 0.731924
168 Ce 1 5.932579 5.046084 1.021337 0.886495
169 O 2 3.114267 3.409754 -0.524021 -0.295487
170 O 2 3.111591 3.452911 -0.564503 -0.341320
171 O 2 3.057415 3.464358 -0.521773 -0.406942
172 O 2 3.091482 3.439147 -0.530630 -0.347665
173 O 2 3.049662 3.473819 -0.523482 -0.424157
174 O 2 3.050028 3.462201 -0.512229 -0.412172
175 O 2 3.080956 3.441412 -0.522367 -0.360456
176 O 2 3.017409 3.481111 -0.498520 -0.463701
177 Ce 1 5.859927 5.094972 1.045100 0.764955
178 Ce 1 5.862531 5.070173 1.067295 0.792358
179 Ce 1 5.852962 5.098314 1.048725 0.754648
180 Ce 1 5.961907 5.096763 0.941331 0.865144
181 O 2 3.079679 3.431172 -0.510851 -0.351493
182 O 2 3.154119 3.372336 -0.526455 -0.218216
183 O 2 3.047793 3.464925 -0.512717 -0.417132
184 O 2 3.147231 3.373764 -0.520995 -0.226532
185 O 2 3.163760 3.364859 -0.528620 -0.201099
186 O 2 3.083811 3.443860 -0.527671 -0.360049
187 O 2 3.181254 3.348566 -0.529820 -0.167313
188 O 2 3.012862 3.488808 -0.501670 -0.475945
189 Ce 1 5.931964 5.042782 1.025253 0.889182
190 Ce 1 5.167485 5.767737 1.064778 -0.600252
191 Ce 1 5.836391 5.112611 1.050998 0.723780
192 Ce 1 5.920385 5.047957 1.031658 0.872428
193 O 2 3.248791 3.280972 -0.529763 -0.032182
194 O 2 3.168948 3.362196 -0.531144 -0.193248
195 O 2 3.160308 3.370952 -0.531260 -0.210644
196 O 2 3.074089 3.449669 -0.523758 -0.375580
197 O 2 3.049788 3.464979 -0.514767 -0.415191
198 O 2 3.158443 3.369488 -0.527931 -0.211045
199 O 2 3.153548 3.375833 -0.529381 -0.222285
200 O 2 3.272469 3.260507 -0.532976 0.011962
201 Ce 1 5.864127 5.083082 1.052792 0.781045
202 Ce 1 5.865419 5.084341 1.050240 0.781079
203 Ce 1 5.839922 5.107197 1.052881 0.732726
204 Ce 1 5.859645 5.075632 1.064723 0.784013
205 O 2 3.091238 3.437023 -0.528261 -0.345785
206 O 2 3.080839 3.445900 -0.526739 -0.365060
207 O 2 3.167749 3.359310 -0.527059 -0.191561
208 O 2 3.182452 3.350463 -0.532915 -0.168011
209 O 2 3.175237 3.356229 -0.531466 -0.180992
210 O 2 3.184599 3.350516 -0.535115 -0.165917
211 O 2 3.081654 3.444670 -0.526324 -0.363015
212 O 2 3.034581 3.471439 -0.506020 -0.436859
213 Ce 1 5.157690 5.774492 1.067817 -0.616802
214 Ce 1 5.850493 5.097613 1.051894 0.752880
215 Ce 1 5.840258 5.100631 1.059111 0.739626
216 Ce 1 5.927002 5.042352 1.030646 0.884649
217 O 2 3.080910 3.447076 -0.527985 -0.366166
218 O 2 3.073187 3.449512 -0.522699 -0.376325
219 O 2 3.066233 3.454540 -0.520772 -0.388307
220 O 2 3.059594 3.462091 -0.521685 -0.402497
221 O 2 3.025415 3.482464 -0.507880 -0.457049
222 O 2 3.064796 3.455800 -0.520596 -0.391005
223 O 2 3.034132 3.474114 -0.508246 -0.439982
224 O 2 3.072264 3.451951 -0.524215 -0.379687
225 Ce 1 5.933524 5.038354 1.028122 0.895170
226 Ce 1 5.854956 5.101214 1.043830 0.753742
227 Ce 1 5.851563 5.100306 1.048131 0.751256
228 Ce 1 5.863694 5.087099 1.049207 0.776595
229 O 2 3.025129 3.486212 -0.511341 -0.461084
230 O 2 3.041795 3.470574 -0.512369 -0.428779
231 O 2 3.057462 3.465079 -0.522541 -0.407617
232 O 2 3.053372 3.467853 -0.521225 -0.414481
233 O 2 3.043519 3.469153 -0.512672 -0.425634
234 O 2 3.020191 3.485436 -0.505627 -0.465246
235 O 2 3.028398 3.482697 -0.511095 -0.454299
236 O 2 3.063618 3.460772 -0.524390 -0.397154
237 Ce 1 5.855787 5.098425 1.045788 0.757362
238 Ce 1 5.940828 5.038487 1.020684 0.902341
239 Ce 1 5.855771 5.100726 1.043502 0.755045
240 Ce 1 5.925826 5.047064 1.027110 0.878762
241 O 2 3.036724 3.478025 -0.514749 -0.441301
242 O 2 3.059949 3.459296 -0.519245 -0.399347
243 O 2 3.162018 3.369853 -0.531872 -0.207835
244 O 2 3.178201 3.355168 -0.533368 -0.176967
245 O 2 3.120656 3.395048 -0.515704 -0.274391
246 O 2 3.134560 3.385396 -0.519957 -0.250836
247 O 2 3.073993 3.450250 -0.524243 -0.376256
248 O 2 3.051928 3.463376 -0.515304 -0.411448
249 Ce 1 5.160631 5.776833 1.062536 -0.616202
250 Ce 1 5.931564 5.041938 1.026497 0.889626
251 Ce 1 5.851678 5.098113 1.050209 0.753564
252 Ce 1 5.936019 5.044120 1.019861 0.891899
253 O 2 3.073848 3.450555 -0.524403 -0.376707
254 O 2 3.069814 3.452729 -0.522544 -0.382915
255 O 2 3.035387 3.475934 -0.511322 -0.440547
256 O 2 3.082513 3.445638 -0.528152 -0.363125
257 O 2 3.187605 3.342952 -0.530556 -0.155347
258 O 2 3.036214 3.473175 -0.509390 -0.436961
259 O 2 3.019244 3.487887 -0.507130 -0.468643
260 O 2 3.064448 3.456388 -0.520836 -0.391940
261 Ce 1 5.852431 5.097922 1.049647 0.754509
262 Ce 1 5.853017 5.096539 1.050444 0.756478
263 Ce 1 5.935772 5.040205 1.024023 0.895567
264 Ce 1 5.940834 5.037196 1.021969 0.903638
265 O 2 3.040791 3.471747 -0.512538 -0.430956
266 O 2 3.075887 3.450106 -0.525993 -0.374218
267 O 2 3.036114 3.474937 -0.511051 -0.438824
268 O 2 3.148802 3.378239 -0.527042 -0.229437
269 O 2 3.079487 3.444499 -0.523986 -0.365011
270 O 2 3.044579 3.471617 -0.516195 -0.427038
271 O 2 3.046577 3.468485 -0.515061 -0.421908
272 O 2 3.066010 3.456573 -0.522582 -0.390563
273 Ce 1 5.854138 5.099017 1.046845 0.755121
274 Ce 1 5.861671 5.091093 1.047236 0.770578
275 Ce 1 5.930810 5.042367 1.026823 0.888443
276 Ce 1 5.934860 5.044531 1.020609 0.890329
277 O 2 3.030709 3.479704 -0.510412 -0.448995
278 O 2 3.018590 3.490774 -0.509364 -0.472184
279 O 2 3.073712 3.451230 -0.524942 -0.377517
280 O 2 3.058407 3.458592 -0.516999 -0.400186
281 O 2 3.097397 3.438909 -0.536306 -0.341512
282 O 2 3.048496 3.467592 -0.516089 -0.419096
283 O 2 3.068855 3.456870 -0.525725 -0.388014
284 O 2 3.026596 3.482534 -0.509130 -0.455938
285 Ce 1 5.849295 5.086778 1.063927 0.762517
286 Ce 1 5.853171 5.095497 1.051332 0.757674
287 Ce 1 5.867112 5.087213 1.045675 0.779899
288 Ce 1 5.930973 5.047151 1.021876 0.883823
289 O 2 3.023572 3.484667 -0.508239 -0.461095
290 O 2 3.081375 3.445403 -0.526778 -0.364028
291 O 2 3.143724 3.382909 -0.526633 -0.239184
292 O 2 3.027439 3.480945 -0.508384 -0.453506
293 O 2 3.083883 3.443824 -0.527707 -0.359941
294 O 2 3.062793 3.460635 -0.523429 -0.397842
295 O 2 3.034664 3.476870 -0.511533 -0.442206
296 O 2 3.042796 3.474314 -0.517110 -0.431518
297 Ce 1 5.854277 5.095078 1.050645 0.759199
298 Ce 1 5.852967 5.095522 1.051511 0.757445
299 Ce 1 5.861197 5.092200 1.046602 0.768997
300 Ce 1 5.931812 5.046761 1.021427 0.885051
301 O 2 3.028509 3.483178 -0.511687 -0.454669
302 O 2 3.069394 3.453272 -0.522666 -0.383878
303 O 2 3.029990 3.478212 -0.508202 -0.448222
304 O 2 3.076065 3.449952 -0.526017 -0.373886
305 O 2 3.034253 3.477932 -0.512186 -0.443679
306 O 2 3.096082 3.419181 -0.515263 -0.323098
307 O 2 3.073835 3.453029 -0.526864 -0.379193
308 O 2 3.072741 3.454706 -0.527447 -0.381965
309 Ce 1 5.931186 5.043679 1.025135 0.887507
310 Ce 1 5.935660 5.037573 1.026767 0.898087
311 Ce 1 5.855010 5.094142 1.050847 0.760868
312 Ce 1 5.924966 5.043607 1.031428 0.881359
313 O 2 3.098658 3.413826 -0.512484 -0.315168
314 O 2 3.166681 3.366607 -0.533288 -0.199927
315 O 2 3.071832 3.452481 -0.524314 -0.380649
316 O 2 3.063308 3.455064 -0.518373 -0.391756
317 O 2 3.047816 3.465643 -0.513458 -0.417827
318 O 2 3.066100 3.456078 -0.522178 -0.389978
319 O 2 3.175883 3.355164 -0.531047 -0.179281
320 O 2 3.144352 3.384020 -0.528372 -0.239667
321 Ce 1 5.934699 5.039058 1.026243 0.895641
322 Ce 1 5.849932 5.098755 1.051313 0.751177
323 Ce 1 5.847611 5.103606 1.048783 0.744006
# Total charge and spin 1294.000000 1292.000000 -0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.730 5.946 0.784 -0.676
2 O 2 6.000 2.718 2.944 -0.226 0.337
3 O 2 6.000 2.626 3.033 -0.406 0.341
4 O 2 6.000 2.708 2.954 -0.246 0.338
5 O 2 6.000 2.670 3.001 -0.330 0.329
6 O 2 6.000 2.639 3.026 -0.386 0.335
7 O 2 6.000 2.751 2.921 -0.169 0.328
8 O 2 6.000 2.678 2.997 -0.319 0.326
9 O 2 6.000 2.772 2.906 -0.134 0.322
10 Ce 1 12.000 6.658 6.002 0.655 -0.660
11 Ce 1 12.000 6.731 5.936 0.795 -0.667
12 Ce 1 12.000 6.661 5.989 0.672 -0.650
13 Ce 1 12.000 6.727 5.945 0.783 -0.672
14 O 2 6.000 2.678 2.991 -0.313 0.331
15 O 2 6.000 2.658 3.010 -0.352 0.331
16 O 2 6.000 2.664 3.007 -0.343 0.329
17 O 2 6.000 2.662 3.009 -0.347 0.329
18 O 2 6.000 2.617 3.041 -0.424 0.342
19 O 2 6.000 2.683 2.985 -0.302 0.332
20 O 2 6.000 2.639 3.022 -0.383 0.340
21 O 2 6.000 2.655 3.010 -0.355 0.335
22 Ce 1 12.000 6.734 5.942 0.792 -0.676
23 Ce 1 12.000 6.735 5.944 0.792 -0.679
24 Ce 1 12.000 6.730 5.935 0.795 -0.666
25 Ce 1 12.000 6.727 5.939 0.788 -0.667
26 O 2 6.000 2.765 2.909 -0.144 0.326
27 O 2 6.000 2.839 2.837 0.002 0.324
28 O 2 6.000 2.672 3.001 -0.329 0.327
29 O 2 6.000 2.738 2.937 -0.200 0.325
30 O 2 6.000 2.755 2.923 -0.167 0.322
31 O 2 6.000 2.673 2.997 -0.324 0.330
32 O 2 6.000 2.794 2.875 -0.082 0.331
33 O 2 6.000 2.705 2.959 -0.253 0.336
34 Ce 1 12.000 6.663 5.991 0.672 -0.654
35 Ce 1 12.000 5.975 6.660 -0.685 -0.635
36 Ce 1 12.000 6.654 6.001 0.653 -0.655
37 Ce 1 12.000 6.657 6.004 0.653 -0.661
38 O 2 6.000 2.700 2.958 -0.259 0.342
39 O 2 6.000 2.740 2.930 -0.190 0.330
40 O 2 6.000 2.778 2.900 -0.122 0.322
41 O 2 6.000 2.738 2.968 -0.230 0.294
42 O 2 6.000 2.770 2.908 -0.138 0.321
43 O 2 6.000 2.712 2.949 -0.237 0.339
44 O 2 6.000 2.668 2.997 -0.329 0.336
45 O 2 6.000 2.671 3.002 -0.331 0.327
46 Ce 1 12.000 5.976 6.657 -0.682 -0.633
47 Ce 1 12.000 6.658 5.972 0.685 -0.630
48 Ce 1 12.000 6.737 5.870 0.867 -0.607
49 Ce 1 12.000 6.741 5.941 0.801 -0.682
50 O 2 6.000 2.632 3.029 -0.397 0.339
51 O 2 6.000 2.673 2.997 -0.324 0.330
52 O 2 6.000 2.650 3.017 -0.367 0.333
53 O 2 6.000 2.656 3.008 -0.352 0.336
54 O 2 6.000 2.660 3.012 -0.352 0.328
55 O 2 6.000 2.669 3.003 -0.334 0.327
56 O 2 6.000 2.747 2.925 -0.178 0.328
57 O 2 6.000 2.664 3.007 -0.344 0.329
58 Ce 1 12.000 6.660 5.996 0.664 -0.655
59 Ce 1 12.000 6.656 5.993 0.663 -0.648
60 Ce 1 12.000 6.653 5.995 0.658 -0.648
61 Ce 1 12.000 6.737 5.934 0.803 -0.671
62 O 2 6.000 2.721 2.944 -0.223 0.334
63 O 2 6.000 2.710 2.999 -0.289 0.291
64 O 2 6.000 2.765 2.946 -0.181 0.290
65 O 2 6.000 2.674 3.029 -0.355 0.296
66 O 2 6.000 2.794 2.880 -0.086 0.325
67 O 2 6.000 2.638 3.020 -0.382 0.342
68 O 2 6.000 2.744 2.920 -0.176 0.335
69 Ce 1 12.000 6.715 5.906 0.809 -0.621
70 Ce 1 12.000 6.719 5.904 0.815 -0.623
71 Ce 1 12.000 6.725 5.920 0.805 -0.645
72 Ce 1 12.000 6.667 5.966 0.701 -0.632
73 O 2 6.000 2.642 3.022 -0.381 0.336
74 O 2 6.000 2.708 2.957 -0.249 0.336
75 O 2 6.000 2.675 2.995 -0.320 0.330
76 O 2 6.000 2.738 2.931 -0.193 0.331
77 O 2 6.000 2.702 2.965 -0.263 0.333
78 O 2 6.000 2.680 2.991 -0.311 0.330
79 O 2 6.000 2.754 2.927 -0.173 0.319
80 O 2 6.000 2.761 2.913 -0.151 0.326
81 Ce 1 12.000 6.731 5.939 0.792 -0.670
82 Ce 1 12.000 6.002 6.661 -0.659 -0.663
83 Ce 1 12.000 6.730 5.919 0.810 -0.649
84 Ce 1 12.000 5.990 6.664 -0.674 -0.653
85 O 2 6.000 2.785 2.888 -0.103 0.327
86 O 2 6.000 2.610 3.050 -0.441 0.340
87 O 2 6.000 2.742 2.932 -0.190 0.326
88 O 2 6.000 2.737 2.937 -0.200 0.327
89 O 2 6.000 2.730 2.943 -0.213 0.327
90 O 2 6.000 2.765 2.912 -0.147 0.324
91 O 2 6.000 2.655 3.014 -0.359 0.330
92 O 2 6.000 2.685 2.991 -0.306 0.324
93 Ce 1 12.000 5.986 6.664 -0.678 -0.650
94 Ce 1 12.000 6.651 6.006 0.646 -0.657
95 Ce 1 12.000 6.656 5.991 0.664 -0.647
96 Ce 1 12.000 6.728 5.951 0.777 -0.679
97 O 2 6.000 2.676 2.976 -0.300 0.347
98 O 2 6.000 2.672 3.003 -0.331 0.326
99 O 2 6.000 2.723 2.987 -0.264 0.290
100 O 2 6.000 2.647 3.016 -0.369 0.336
101 O 2 6.000 2.665 3.007 -0.342 0.328
102 O 2 6.000 2.686 2.983 -0.297 0.332
103 O 2 6.000 2.678 2.998 -0.319 0.324
104 O 2 6.000 2.652 3.004 -0.351 0.344
105 Ce 1 12.000 6.662 5.966 0.696 -0.628
106 Ce 1 12.000 6.657 5.993 0.664 -0.650
107 Ce 1 12.000 6.651 6.004 0.648 -0.655
108 Ce 1 12.000 6.728 5.938 0.790 -0.667
109 O 2 6.000 2.758 2.913 -0.155 0.329
110 O 2 6.000 2.633 3.026 -0.393 0.340
111 O 2 6.000 2.701 2.963 -0.262 0.336
112 O 2 6.000 2.653 3.012 -0.358 0.335
113 O 2 6.000 2.678 3.000 -0.321 0.322
114 O 2 6.000 2.761 2.917 -0.155 0.322
115 O 2 6.000 2.670 3.000 -0.330 0.330
116 O 2 6.000 2.731 2.942 -0.212 0.327
117 Ce 1 12.000 6.727 5.938 0.789 -0.665
118 Ce 1 12.000 6.735 5.936 0.800 -0.671
119 Ce 1 12.000 6.658 5.996 0.662 -0.655
120 Ce 1 12.000 6.661 5.992 0.668 -0.653
121 O 2 6.000 2.644 3.021 -0.377 0.335
122 O 2 6.000 2.640 3.024 -0.384 0.336
123 O 2 6.000 2.680 2.994 -0.313 0.326
124 O 2 6.000 2.663 3.003 -0.340 0.334
125 O 2 6.000 2.671 2.998 -0.327 0.332
126 O 2 6.000 2.661 3.010 -0.349 0.329
127 O 2 6.000 2.668 3.004 -0.336 0.328
128 O 2 6.000 2.634 3.027 -0.393 0.339
129 Ce 1 12.000 6.657 6.003 0.654 -0.660
130 Ce 1 12.000 6.660 5.993 0.667 -0.652
131 Ce 1 12.000 6.661 5.996 0.665 -0.656
132 Ce 1 12.000 6.728 5.945 0.783 -0.673
133 O 2 6.000 2.658 3.014 -0.356 0.327
134 O 2 6.000 2.666 3.006 -0.340 0.328
135 O 2 6.000 2.651 3.018 -0.367 0.331
136 O 2 6.000 2.649 3.014 -0.365 0.336
137 O 2 6.000 2.664 3.001 -0.337 0.334
138 O 2 6.000 2.624 3.039 -0.415 0.337
139 O 2 6.000 2.645 3.019 -0.374 0.336
140 O 2 6.000 2.636 3.027 -0.391 0.338
141 Ce 1 12.000 6.655 6.003 0.652 -0.658
142 Ce 1 12.000 6.732 5.943 0.789 -0.676
143 Ce 1 12.000 6.731 5.943 0.788 -0.674
144 Ce 1 12.000 6.662 5.969 0.693 -0.631
145 O 2 6.000 2.754 2.918 -0.164 0.328
146 O 2 6.000 2.760 2.914 -0.154 0.326
147 O 2 6.000 2.606 3.050 -0.444 0.344
148 O 2 6.000 2.633 3.031 -0.397 0.336
149 O 2 6.000 2.641 3.020 -0.379 0.338
150 O 2 6.000 2.645 3.021 -0.376 0.335
151 O 2 6.000 2.762 2.905 -0.143 0.333
152 O 2 6.000 2.755 2.923 -0.168 0.322
153 Ce 1 12.000 6.733 5.948 0.785 -0.680
154 Ce 1 12.000 6.734 5.941 0.792 -0.675
155 Ce 1 12.000 6.650 5.986 0.664 -0.636
156 Ce 1 12.000 6.729 5.948 0.782 -0.677
157 O 2 6.000 2.639 3.019 -0.380 0.341
158 O 2 6.000 2.740 2.935 -0.195 0.325
159 O 2 6.000 2.677 2.993 -0.316 0.330
160 O 2 6.000 2.725 2.947 -0.222 0.329
161 O 2 6.000 2.699 2.966 -0.267 0.335
162 O 2 6.000 2.659 3.010 -0.351 0.330
163 O 2 6.000 2.750 2.921 -0.171 0.329
164 O 2 6.000 2.660 3.012 -0.352 0.328
165 Ce 1 12.000 6.654 6.001 0.653 -0.655
166 Ce 1 12.000 5.996 6.661 -0.664 -0.657
167 Ce 1 12.000 6.646 6.009 0.637 -0.656
168 Ce 1 12.000 6.734 5.941 0.793 -0.676
169 O 2 6.000 2.705 2.960 -0.255 0.336
170 O 2 6.000 2.706 3.002 -0.296 0.291
171 O 2 6.000 2.660 3.013 -0.353 0.327
172 O 2 6.000 2.687 2.988 -0.301 0.326
173 O 2 6.000 2.653 3.019 -0.367 0.328
174 O 2 6.000 2.653 3.008 -0.355 0.339
175 O 2 6.000 2.677 2.989 -0.313 0.334
176 O 2 6.000 2.625 3.024 -0.399 0.352
177 Ce 1 12.000 6.656 6.008 0.649 -0.664
178 Ce 1 12.000 6.667 5.958 0.709 -0.625
179 Ce 1 12.000 6.658 5.998 0.660 -0.655
180 Ce 1 12.000 6.699 5.920 0.779 -0.619
181 O 2 6.000 2.677 2.978 -0.301 0.344
182 O 2 6.000 2.741 2.930 -0.189 0.329
183 O 2 6.000 2.652 3.011 -0.360 0.337
184 O 2 6.000 2.736 2.931 -0.194 0.333
185 O 2 6.000 2.749 2.924 -0.175 0.328
186 O 2 6.000 2.683 2.994 -0.311 0.324
187 O 2 6.000 2.765 2.910 -0.145 0.325
188 O 2 6.000 2.625 3.034 -0.408 0.341
189 Ce 1 12.000 6.731 5.937 0.794 -0.668
190 Ce 1 12.000 6.001 6.657 -0.656 -0.658
191 Ce 1 12.000 6.647 6.006 0.641 -0.653
192 Ce 1 12.000 6.735 5.927 0.808 -0.662
193 O 2 6.000 2.823 2.852 -0.028 0.325
194 O 2 6.000 2.754 2.922 -0.168 0.324
195 O 2 6.000 2.746 2.929 -0.183 0.326
196 O 2 6.000 2.672 2.996 -0.325 0.332
197 O 2 6.000 2.652 3.010 -0.358 0.338
198 O 2 6.000 2.745 2.928 -0.183 0.328
199 O 2 6.000 2.741 2.933 -0.193 0.326
200 O 2 6.000 2.842 2.833 0.009 0.324
201 Ce 1 12.000 6.669 5.981 0.688 -0.650
202 Ce 1 12.000 6.670 5.983 0.686 -0.653
203 Ce 1 12.000 6.653 5.998 0.655 -0.651
204 Ce 1 12.000 6.668 5.958 0.711 -0.626
205 O 2 6.000 2.686 2.984 -0.298 0.330
206 O 2 6.000 2.678 2.995 -0.316 0.327
207 O 2 6.000 2.754 2.921 -0.167 0.325
208 O 2 6.000 2.764 2.911 -0.146 0.325
209 O 2 6.000 2.758 2.914 -0.157 0.328
210 O 2 6.000 2.767 2.912 -0.144 0.321
211 O 2 6.000 2.680 2.993 -0.313 0.327
212 O 2 6.000 2.640 3.016 -0.376 0.344
213 Ce 1 12.000 5.990 6.661 -0.671 -0.650
214 Ce 1 12.000 6.657 6.001 0.656 -0.659
215 Ce 1 12.000 6.660 5.985 0.675 -0.646
216 Ce 1 12.000 6.734 5.927 0.808 -0.661
217 O 2 6.000 2.678 2.996 -0.317 0.326
218 O 2 6.000 2.672 2.998 -0.326 0.330
219 O 2 6.000 2.666 3.002 -0.336 0.332
220 O 2 6.000 2.661 3.010 -0.349 0.328
221 O 2 6.000 2.633 3.027 -0.395 0.340
222 O 2 6.000 2.665 3.003 -0.338 0.331
223 O 2 6.000 2.640 3.020 -0.380 0.340
224 O 2 6.000 2.671 3.000 -0.329 0.329
225 Ce 1 12.000 6.734 5.932 0.802 -0.666
226 Ce 1 12.000 6.649 6.013 0.636 -0.663
227 Ce 1 12.000 6.653 6.004 0.649 -0.658
228 Ce 1 12.000 6.667 5.987 0.681 -0.654
229 O 2 6.000 2.633 3.031 -0.399 0.336
230 O 2 6.000 2.647 3.016 -0.370 0.337
231 O 2 6.000 2.660 3.013 -0.353 0.327
232 O 2 6.000 2.656 3.016 -0.360 0.328
233 O 2 6.000 2.648 3.016 -0.367 0.336
234 O 2 6.000 2.630 3.031 -0.402 0.339
235 O 2 6.000 2.636 3.029 -0.392 0.335
236 O 2 6.000 2.665 3.009 -0.345 0.326
237 Ce 1 12.000 6.651 6.012 0.639 -0.663
238 Ce 1 12.000 6.733 5.943 0.790 -0.676
239 Ce 1 12.000 6.649 6.015 0.635 -0.664
240 Ce 1 12.000 6.728 5.942 0.786 -0.670
241 O 2 6.000 2.642 3.024 -0.381 0.334
242 O 2 6.000 2.661 3.006 -0.346 0.333
243 O 2 6.000 2.749 2.930 -0.181 0.322
244 O 2 6.000 2.761 2.915 -0.153 0.324
245 O 2 6.000 2.714 2.950 -0.236 0.336
246 O 2 6.000 2.725 2.941 -0.216 0.334
247 O 2 6.000 2.672 2.998 -0.326 0.330
248 O 2 6.000 2.654 3.009 -0.355 0.338
249 Ce 1 12.000 5.997 6.661 -0.663 -0.658
250 Ce 1 12.000 6.732 5.938 0.794 -0.670
251 Ce 1 12.000 6.654 6.003 0.651 -0.657
252 Ce 1 12.000 6.731 5.950 0.780 -0.681
253 O 2 6.000 2.672 2.998 -0.326 0.329
254 O 2 6.000 2.670 3.001 -0.331 0.329
255 O 2 6.000 2.642 3.022 -0.380 0.337
256 O 2 6.000 2.679 2.994 -0.314 0.327
257 O 2 6.000 2.769 2.905 -0.136 0.327
258 O 2 6.000 2.643 3.020 -0.377 0.337
259 O 2 6.000 2.629 3.035 -0.405 0.336
260 O 2 6.000 2.665 3.005 -0.339 0.330
261 Ce 1 12.000 6.657 5.994 0.663 -0.652
262 Ce 1 12.000 6.656 6.001 0.655 -0.657
263 Ce 1 12.000 6.728 5.942 0.786 -0.669
264 Ce 1 12.000 6.736 5.940 0.795 -0.676
265 O 2 6.000 2.646 3.018 -0.372 0.336
266 O 2 6.000 2.674 2.999 -0.325 0.327
267 O 2 6.000 2.642 3.022 -0.380 0.337
268 O 2 6.000 2.737 2.936 -0.199 0.328
269 O 2 6.000 2.675 2.991 -0.316 0.334
270 O 2 6.000 2.650 3.018 -0.368 0.333
271 O 2 6.000 2.651 3.015 -0.364 0.335
272 O 2 6.000 2.667 3.005 -0.338 0.329
273 Ce 1 12.000 6.652 6.001 0.651 -0.653
274 Ce 1 12.000 6.663 5.994 0.669 -0.657
275 Ce 1 12.000 6.731 5.939 0.792 -0.670
276 Ce 1 12.000 6.730 5.946 0.784 -0.676
277 O 2 6.000 2.637 3.026 -0.388 0.337
278 O 2 6.000 2.629 3.037 -0.408 0.335
279 O 2 6.000 2.673 3.000 -0.326 0.327
280 O 2 6.000 2.660 3.006 -0.347 0.334
281 O 2 6.000 2.691 2.987 -0.296 0.322
282 O 2 6.000 2.652 3.014 -0.362 0.333
283 O 2 6.000 2.668 3.005 -0.337 0.327
284 O 2 6.000 2.636 3.029 -0.394 0.335
285 Ce 1 12.000 6.651 5.985 0.666 -0.635
286 Ce 1 12.000 6.655 5.999 0.656 -0.654
287 Ce 1 12.000 6.661 5.992 0.668 -0.653
288 Ce 1 12.000 6.729 5.947 0.782 -0.676
289 O 2 6.000 2.632 3.031 -0.398 0.337
290 O 2 6.000 2.679 2.994 -0.315 0.327
291 O 2 6.000 2.732 2.940 -0.207 0.328
292 O 2 6.000 2.635 3.027 -0.392 0.337
293 O 2 6.000 2.680 2.991 -0.311 0.329
294 O 2 6.000 2.663 3.008 -0.345 0.329
295 O 2 6.000 2.641 3.022 -0.381 0.337
296 O 2 6.000 2.649 3.023 -0.374 0.329
297 Ce 1 12.000 6.663 5.990 0.673 -0.653
298 Ce 1 12.000 6.653 6.005 0.649 -0.658
299 Ce 1 12.000 6.662 5.995 0.667 -0.657
300 Ce 1 12.000 6.733 5.948 0.784 -0.681
301 O 2 6.000 2.635 3.028 -0.393 0.336
302 O 2 6.000 2.670 3.001 -0.332 0.329
303 O 2 6.000 2.637 3.023 -0.387 0.340
304 O 2 6.000 2.676 2.999 -0.323 0.325
305 O 2 6.000 2.642 3.025 -0.383 0.333
306 O 2 6.000 2.694 2.972 -0.278 0.334
307 O 2 6.000 2.671 3.000 -0.329 0.329
308 O 2 6.000 2.672 3.003 -0.331 0.326
309 Ce 1 12.000 6.733 5.942 0.791 -0.675
310 Ce 1 12.000 6.729 5.941 0.788 -0.669
311 Ce 1 12.000 6.655 5.997 0.658 -0.651
312 Ce 1 12.000 6.731 5.930 0.801 -0.660
313 O 2 6.000 2.696 2.967 -0.271 0.338
314 O 2 6.000 2.751 2.925 -0.174 0.324
315 O 2 6.000 2.671 3.001 -0.330 0.328
316 O 2 6.000 2.663 3.001 -0.338 0.336
317 O 2 6.000 2.650 3.011 -0.361 0.339
318 O 2 6.000 2.667 3.005 -0.338 0.328
319 O 2 6.000 2.759 2.915 -0.156 0.325
320 O 2 6.000 2.733 2.940 -0.208 0.327
321 Ce 1 12.000 6.733 5.937 0.796 -0.671
322 Ce 1 12.000 6.657 5.991 0.665 -0.648
323 Ce 1 12.000 6.649 6.010 0.639 -0.660
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7650.170689361506447
-------- Informations at step = 14 ------------
Optimization Method = BFGS
Total Energy = -7650.1706893615
Internal Pressure [bar] = -401.0204381212
Real energy change = -0.0013560245
Predicted change in energy = -0.0005231607
Scaling factor = 0.0000000000
Step size = 0.0120454251
Trust radius = 1.8897261329
Decrease in energy = YES
Used time = 342.445
Convergence check :
Max. step size = 0.0120454251
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0018431169
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0041401701
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0006707384
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -402.0336881212
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 15
--------------------------
CELL| Volume [angstrom^3]: 4785.224594
CELL| Vector a [angstrom]: 16.850 0.000 0.000 |a| = 16.850348
CELL| Vector b [angstrom]: -0.016 16.837 0.000 |b| = 16.837284
CELL| Vector c [angstrom]: 0.034 0.031 16.866 |c| = 16.866432
CELL| Angle (b,c), alpha [degree]: 89.896075
CELL| Angle (a,c), beta [degree]: 89.885836
CELL| Angle (a,b), gamma [degree]: 90.054633
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1948339 cutoff [a.u.] 250.00
count for grid 2: 1173514 cutoff [a.u.] 83.33
count for grid 3: 897714 cutoff [a.u.] 27.78
count for grid 4: 573842 cutoff [a.u.] 9.26
total gridlevel count : 4593409
PW_GRID| Information for grid number 61
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.2336E-02 Volume (a.u.^3) 32292.2966
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 600.0 600 600
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 62
PW_GRID| Number of the reference grid 61
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1312E-01 Volume (a.u.^3) 32292.2966
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 63
PW_GRID| Number of the reference grid 61
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7654E-01 Volume (a.u.^3) 32292.2966
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 64
PW_GRID| Number of the reference grid 61
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3544 Volume (a.u.^3) 32292.2966
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 61
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 62
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 63
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 64
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 15.1 0.00015689 -7650.1212306721 -7.65E+03
2 OT DIIS 0.80E-01 25.6 0.00005860 -7650.1458810530 -2.47E-02
3 OT DIIS 0.80E-01 25.6 0.00003001 -7650.1508108192 -4.93E-03
4 OT DIIS 0.80E-01 25.6 0.00002331 -7650.1529229649 -2.11E-03
5 OT DIIS 0.80E-01 25.7 0.00001865 -7650.1554552333 -2.53E-03
6 OT DIIS 0.80E-01 25.6 0.00001497 -7650.1581237689 -2.67E-03
7 OT DIIS 0.80E-01 25.7 0.00001280 -7650.1601096120 -1.99E-03
8 OT DIIS 0.80E-01 26.0 0.00001149 -7650.1616382143 -1.53E-03
9 OT DIIS 0.80E-01 25.7 0.00001082 -7650.1627033756 -1.07E-03
10 OT DIIS 0.80E-01 25.7 0.00001000 -7650.1642041164 -1.50E-03
11 OT DIIS 0.80E-01 26.2 0.00000923 -7650.1658531593 -1.65E-03
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -2585.9999999996 0.0000000004
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000004
Total charge density g-space grids: 0.0000000004
Overlap energy of the core charge distribution: 0.00000000003402
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4494.08027548720383
Hartree energy: 6463.84696419452121
Exchange-correlation energy: -1320.32580447696910
Total energy: -7650.16585315931934
outer SCF iter = 1 RMS gradient = 0.92E-05 energy = -7650.1658531593
outer SCF loop converged in 1 iterations or 11 steps
Integrated absolute spin density : 162.4973499622
Ideal and single determinant S**2 : 2.000000 68.721888
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_15.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_15.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.926206 5.052054 1.021740 0.874153
2 O 2 3.123291 3.392858 -0.516149 -0.269568
3 O 2 3.016047 3.488434 -0.504482 -0.472387
4 O 2 3.116338 3.399198 -0.515536 -0.282860
5 O 2 3.066649 3.455293 -0.521942 -0.388644
6 O 2 3.025821 3.481845 -0.507666 -0.456025
7 O 2 3.166141 3.362701 -0.528843 -0.196560
8 O 2 3.083136 3.443297 -0.526433 -0.360160
9 O 2 3.199631 3.335829 -0.535459 -0.136198
10 Ce 1 5.845660 5.107350 1.046990 0.738310
11 Ce 1 5.929705 5.043331 1.026964 0.886374
12 Ce 1 5.843483 5.101782 1.054735 0.741701
13 Ce 1 5.923240 5.049009 1.027751 0.874231
14 O 2 3.083527 3.441415 -0.524942 -0.357887
15 O 2 3.054060 3.465113 -0.519173 -0.411054
16 O 2 3.065016 3.457562 -0.522578 -0.392546
17 O 2 3.060963 3.459794 -0.520757 -0.398831
18 O 2 3.003490 3.496899 -0.500389 -0.493409
19 O 2 3.090392 3.435311 -0.525702 -0.344919
20 O 2 3.033577 3.475558 -0.509134 -0.441981
21 O 2 3.052883 3.463157 -0.516040 -0.410274
22 Ce 1 5.937663 5.038836 1.023501 0.898827
23 Ce 1 5.942712 5.037295 1.019994 0.905417
24 Ce 1 5.932108 5.040732 1.027160 0.891376
25 Ce 1 5.928282 5.046626 1.025092 0.881656
26 O 2 3.189803 3.345601 -0.535405 -0.155798
27 O 2 3.267569 3.260487 -0.528056 0.007082
28 O 2 3.076705 3.451894 -0.528599 -0.375188
29 O 2 3.142700 3.383044 -0.525744 -0.240344
30 O 2 3.166907 3.370405 -0.537313 -0.203498
31 O 2 3.072329 3.449773 -0.522102 -0.377444
32 O 2 3.216010 3.307002 -0.523012 -0.090992
33 O 2 3.106161 3.408006 -0.514167 -0.301846
34 Ce 1 5.852644 5.091949 1.055407 0.760696
35 Ce 1 5.141216 5.784955 1.073829 -0.643738
36 Ce 1 5.844688 5.105313 1.049999 0.739375
37 Ce 1 5.843442 5.109529 1.047029 0.733913
38 O 2 3.112074 3.408249 -0.520323 -0.296175
39 O 2 3.153909 3.372441 -0.526350 -0.218533
40 O 2 3.200189 3.332671 -0.532860 -0.132482
41 O 2 3.141243 3.413129 -0.554371 -0.271886
42 O 2 3.205267 3.336584 -0.541851 -0.131317
43 O 2 3.115105 3.397335 -0.512440 -0.282231
44 O 2 3.066781 3.452644 -0.519425 -0.385864
45 O 2 3.071327 3.452965 -0.524292 -0.381638
46 Ce 1 5.145430 5.778926 1.075643 -0.633496
47 Ce 1 5.848217 5.086592 1.065192 0.761625
48 Ce 1 5.992909 5.066854 0.940237 0.926056
49 Ce 1 5.947589 5.035060 1.017351 0.912529
50 O 2 3.023804 3.482781 -0.506585 -0.458977
51 O 2 3.076431 3.446503 -0.522934 -0.370072
52 O 2 3.037704 3.472376 -0.510080 -0.434672
53 O 2 3.053128 3.464573 -0.517702 -0.411445
54 O 2 3.060543 3.466934 -0.527477 -0.406391
55 O 2 3.065597 3.456395 -0.521992 -0.390798
56 O 2 3.162545 3.366995 -0.529540 -0.204450
57 O 2 3.062563 3.458849 -0.521412 -0.396286
58 Ce 1 5.853327 5.095885 1.050788 0.757442
59 Ce 1 5.844308 5.098391 1.057301 0.745917
60 Ce 1 5.845918 5.098869 1.055213 0.747049
61 Ce 1 5.934049 5.042388 1.023563 0.891660
62 O 2 3.132406 3.385892 -0.518298 -0.253487
63 O 2 3.121266 3.445462 -0.566728 -0.324196
64 O 2 3.180887 3.387071 -0.567958 -0.206184
65 O 2 3.069645 3.481254 -0.550899 -0.411609
66 O 2 3.214655 3.315995 -0.530649 -0.101340
67 O 2 3.035203 3.472770 -0.507973 -0.437567
68 O 2 3.165321 3.360333 -0.525654 -0.195011
69 Ce 1 5.974891 5.087654 0.937455 0.887237
70 Ce 1 5.985005 5.078849 0.936146 0.906156
71 Ce 1 5.928157 5.032080 1.039763 0.896076
72 Ce 1 5.868339 5.068614 1.063047 0.799725
73 O 2 3.034087 3.476603 -0.510690 -0.442515
74 O 2 3.119539 3.396015 -0.515554 -0.276476
75 O 2 3.079436 3.444115 -0.523551 -0.364680
76 O 2 3.144909 3.371889 -0.516798 -0.226981
77 O 2 3.103272 3.413685 -0.516957 -0.310414
78 O 2 3.076073 3.445846 -0.521919 -0.369773
79 O 2 3.163008 3.368379 -0.531387 -0.205371
80 O 2 3.179520 3.356163 -0.535683 -0.176643
81 Ce 1 5.924942 5.050538 1.024519 0.874404
82 Ce 1 5.170921 5.768965 1.060114 -0.598045
83 Ce 1 5.929817 5.030654 1.039529 0.899163
84 Ce 1 5.160558 5.777128 1.062313 -0.616570
85 O 2 3.203367 3.329495 -0.532861 -0.126128
86 O 2 2.994521 3.504574 -0.499095 -0.510052
87 O 2 3.153958 3.372886 -0.526844 -0.218928
88 O 2 3.148466 3.380199 -0.528665 -0.231733
89 O 2 3.146883 3.382595 -0.529478 -0.235713
90 O 2 3.175372 3.354888 -0.530261 -0.179516
91 O 2 3.051463 3.466528 -0.517991 -0.415065
92 O 2 3.088263 3.441253 -0.529516 -0.352990
93 Ce 1 5.149465 5.783815 1.066720 -0.634350
94 Ce 1 5.847416 5.101505 1.051079 0.745911
95 Ce 1 5.838312 5.106598 1.055091 0.731714
96 Ce 1 5.929847 5.050218 1.019934 0.879629
97 O 2 3.083225 3.428419 -0.511644 -0.345194
98 O 2 3.065684 3.455405 -0.521090 -0.389721
99 O 2 3.129615 3.436462 -0.566077 -0.306847
100 O 2 3.044601 3.468768 -0.513368 -0.424167
101 O 2 3.060900 3.462692 -0.523592 -0.401793
102 O 2 3.090767 3.436770 -0.527538 -0.346003
103 O 2 3.084050 3.445029 -0.529079 -0.360980
104 O 2 3.050260 3.457991 -0.508251 -0.407731
105 Ce 1 5.863953 5.072197 1.063850 0.791756
106 Ce 1 5.850835 5.094872 1.054294 0.755963
107 Ce 1 5.849384 5.102237 1.048379 0.747148
108 Ce 1 5.923590 5.050783 1.025627 0.872808
109 O 2 3.171786 3.356222 -0.528008 -0.184435
110 O 2 3.025462 3.480136 -0.505598 -0.454675
111 O 2 3.107452 3.406909 -0.514362 -0.299457
112 O 2 3.047340 3.465770 -0.513110 -0.418430
113 O 2 3.075798 3.452214 -0.528013 -0.376416
114 O 2 3.174640 3.355592 -0.530232 -0.180952
115 O 2 3.071965 3.452485 -0.524450 -0.380521
116 O 2 3.144933 3.384983 -0.529917 -0.240050
117 Ce 1 5.929128 5.043851 1.027021 0.885277
118 Ce 1 5.936500 5.038986 1.024514 0.897514
119 Ce 1 5.852065 5.096301 1.051634 0.755764
120 Ce 1 5.843472 5.103983 1.052545 0.739489
121 O 2 3.038303 3.474996 -0.513298 -0.436693
122 O 2 3.035293 3.477663 -0.512956 -0.442370
123 O 2 3.085397 3.443070 -0.528467 -0.357673
124 O 2 3.070688 3.452464 -0.523152 -0.381777
125 O 2 3.066306 3.453773 -0.520079 -0.387467
126 O 2 3.063442 3.460543 -0.523985 -0.397101
127 O 2 3.070659 3.453734 -0.524393 -0.383075
128 O 2 3.028915 3.481111 -0.510026 -0.452197
129 Ce 1 5.854662 5.096484 1.048854 0.758178
130 Ce 1 5.858132 5.089715 1.052152 0.768417
131 Ce 1 5.857069 5.094052 1.048879 0.763016
132 Ce 1 5.925815 5.047765 1.026420 0.878050
133 O 2 3.057766 3.464817 -0.522583 -0.407051
134 O 2 3.067750 3.457390 -0.525140 -0.389640
135 O 2 3.050538 3.468873 -0.519410 -0.418335
136 O 2 3.041699 3.469225 -0.510924 -0.427526
137 O 2 3.065756 3.452474 -0.518231 -0.386718
138 O 2 3.017922 3.489967 -0.507889 -0.472045
139 O 2 3.046787 3.467865 -0.514652 -0.421078
140 O 2 3.025370 3.482101 -0.507471 -0.456731
141 Ce 1 5.856294 5.097969 1.045737 0.758324
142 Ce 1 5.935486 5.044724 1.019790 0.890762
143 Ce 1 5.938350 5.037825 1.023825 0.900525
144 Ce 1 5.850987 5.085071 1.063942 0.765916
145 O 2 3.176254 3.355100 -0.531355 -0.178846
146 O 2 3.174884 3.354546 -0.529430 -0.179662
147 O 2 2.992733 3.503769 -0.496501 -0.511036
148 O 2 3.028585 3.480688 -0.509272 -0.452103
149 O 2 3.033520 3.475742 -0.509261 -0.442222
150 O 2 3.037874 3.475030 -0.512904 -0.437156
151 O 2 3.179350 3.347300 -0.526650 -0.167950
152 O 2 3.159768 3.370122 -0.529891 -0.210354
153 Ce 1 5.940475 5.039888 1.019636 0.900587
154 Ce 1 5.933001 5.043907 1.023092 0.889094
155 Ce 1 5.851364 5.088069 1.060567 0.763294
156 Ce 1 5.928063 5.049601 1.022336 0.878462
157 O 2 3.039508 3.471301 -0.510810 -0.431793
158 O 2 3.153693 3.373099 -0.526792 -0.219406
159 O 2 3.080133 3.445540 -0.525673 -0.365407
160 O 2 3.138268 3.385379 -0.523646 -0.247111
161 O 2 3.098960 3.415471 -0.514431 -0.316510
162 O 2 3.065194 3.458993 -0.524187 -0.393799
163 O 2 3.169055 3.360872 -0.529927 -0.191816
164 O 2 3.057896 3.463435 -0.521331 -0.405539
165 Ce 1 5.851002 5.098175 1.050823 0.752827
166 Ce 1 5.158133 5.777192 1.064675 -0.619058
167 Ce 1 5.839057 5.111358 1.049585 0.727699
168 Ce 1 5.933254 5.045962 1.020784 0.887292
169 O 2 3.120361 3.405682 -0.526043 -0.285322
170 O 2 3.109551 3.454163 -0.563713 -0.344612
171 O 2 3.059040 3.463078 -0.522118 -0.404038
172 O 2 3.087736 3.441005 -0.528741 -0.353270
173 O 2 3.047589 3.474964 -0.522553 -0.427375
174 O 2 3.054626 3.458617 -0.513243 -0.403991
175 O 2 3.084440 3.439103 -0.523542 -0.354663
176 O 2 3.023054 3.477722 -0.500777 -0.454668
177 Ce 1 5.858845 5.096699 1.044456 0.762147
178 Ce 1 5.864137 5.068558 1.067305 0.795580
179 Ce 1 5.850697 5.100079 1.049225 0.750618
180 Ce 1 5.962582 5.097466 0.939953 0.865116
181 O 2 3.082460 3.429745 -0.512204 -0.347285
182 O 2 3.161997 3.365823 -0.527821 -0.203826
183 O 2 3.045513 3.466429 -0.511942 -0.420916
184 O 2 3.143776 3.377318 -0.521094 -0.233541
185 O 2 3.161422 3.367425 -0.528847 -0.206003
186 O 2 3.077965 3.447296 -0.525260 -0.369331
187 O 2 3.175019 3.352515 -0.527533 -0.177496
188 O 2 3.014611 3.487671 -0.502282 -0.473060
189 Ce 1 5.933237 5.042291 1.024471 0.890946
190 Ce 1 5.166754 5.768587 1.064658 -0.601833
191 Ce 1 5.836290 5.112649 1.051062 0.723641
192 Ce 1 5.918849 5.048399 1.032752 0.870450
193 O 2 3.256117 3.275555 -0.531672 -0.019438
194 O 2 3.166951 3.364459 -0.531410 -0.197507
195 O 2 3.164160 3.368090 -0.532249 -0.203930
196 O 2 3.076760 3.448054 -0.524814 -0.371294
197 O 2 3.052291 3.463256 -0.515547 -0.410965
198 O 2 3.168363 3.360806 -0.529169 -0.192443
199 O 2 3.152365 3.376350 -0.528715 -0.223985
200 O 2 3.260811 3.271293 -0.532105 -0.010482
201 Ce 1 5.860283 5.085227 1.054490 0.775056
202 Ce 1 5.864326 5.085313 1.050361 0.779013
203 Ce 1 5.838242 5.107083 1.054674 0.731159
204 Ce 1 5.861438 5.075020 1.063542 0.786418
205 O 2 3.090881 3.437151 -0.528033 -0.346270
206 O 2 3.077506 3.447483 -0.524989 -0.369977
207 O 2 3.165553 3.361267 -0.526820 -0.195714
208 O 2 3.176951 3.354300 -0.531252 -0.177349
209 O 2 3.171208 3.359191 -0.530399 -0.187982
210 O 2 3.186512 3.349484 -0.535997 -0.162972
211 O 2 3.082377 3.444134 -0.526511 -0.361757
212 O 2 3.038472 3.468887 -0.507360 -0.430415
213 Ce 1 5.157657 5.774720 1.067623 -0.617063
214 Ce 1 5.850571 5.097897 1.051532 0.752674
215 Ce 1 5.836187 5.102387 1.061427 0.733800
216 Ce 1 5.928466 5.042030 1.029504 0.886436
217 O 2 3.081420 3.445957 -0.527377 -0.364537
218 O 2 3.071939 3.450574 -0.522513 -0.378635
219 O 2 3.064806 3.454618 -0.519424 -0.389811
220 O 2 3.064567 3.458397 -0.522964 -0.393831
221 O 2 3.028358 3.480994 -0.509352 -0.452636
222 O 2 3.062093 3.457560 -0.519653 -0.395467
223 O 2 3.035164 3.473555 -0.508719 -0.438391
224 O 2 3.071902 3.451726 -0.523628 -0.379824
225 Ce 1 5.931932 5.039706 1.028362 0.892226
226 Ce 1 5.853448 5.102511 1.044041 0.750936
227 Ce 1 5.848914 5.102113 1.048973 0.746802
228 Ce 1 5.862873 5.088149 1.048978 0.774724
229 O 2 3.028671 3.483423 -0.512093 -0.454752
230 O 2 3.042768 3.470046 -0.512814 -0.427277
231 O 2 3.059885 3.463126 -0.523011 -0.403241
232 O 2 3.051526 3.469185 -0.520711 -0.417659
233 O 2 3.041274 3.470346 -0.511620 -0.429071
234 O 2 3.020170 3.484880 -0.505050 -0.464710
235 O 2 3.025624 3.484394 -0.510018 -0.458770
236 O 2 3.066931 3.457489 -0.524420 -0.390557
237 Ce 1 5.854997 5.099794 1.045209 0.755203
238 Ce 1 5.942410 5.037913 1.019677 0.904497
239 Ce 1 5.854140 5.101899 1.043960 0.752241
240 Ce 1 5.927386 5.047819 1.024795 0.879567
241 O 2 3.038656 3.476013 -0.514669 -0.437356
242 O 2 3.063168 3.456948 -0.520116 -0.393781
243 O 2 3.154779 3.374695 -0.529474 -0.219916
244 O 2 3.174560 3.359125 -0.533686 -0.184565
245 O 2 3.123574 3.392711 -0.516285 -0.269137
246 O 2 3.142328 3.378555 -0.520883 -0.236227
247 O 2 3.078105 3.447554 -0.525658 -0.369449
248 O 2 3.055511 3.460883 -0.516395 -0.405372
249 Ce 1 5.160765 5.776429 1.062806 -0.615664
250 Ce 1 5.930643 5.042092 1.027265 0.888551
251 Ce 1 5.847894 5.100732 1.051374 0.747162
252 Ce 1 5.936022 5.044950 1.019028 0.891072
253 O 2 3.071488 3.452485 -0.523973 -0.380996
254 O 2 3.073761 3.450250 -0.524012 -0.376489
255 O 2 3.035885 3.475454 -0.511339 -0.439569
256 O 2 3.075240 3.449921 -0.525160 -0.374681
257 O 2 3.183049 3.346465 -0.529514 -0.163416
258 O 2 3.034855 3.474130 -0.508985 -0.439275
259 O 2 3.024804 3.484172 -0.508976 -0.459368
260 O 2 3.066063 3.454982 -0.521045 -0.388919
261 Ce 1 5.850778 5.099531 1.049691 0.751247
262 Ce 1 5.851379 5.098183 1.050438 0.753196
263 Ce 1 5.935743 5.039128 1.025129 0.896614
264 Ce 1 5.941664 5.037983 1.020353 0.903681
265 O 2 3.042042 3.470751 -0.512793 -0.428710
266 O 2 3.073326 3.451775 -0.525101 -0.378450
267 O 2 3.036339 3.476152 -0.512491 -0.439814
268 O 2 3.147725 3.378800 -0.526525 -0.231075
269 O 2 3.085367 3.440839 -0.526206 -0.355472
270 O 2 3.043106 3.472511 -0.515618 -0.429405
271 O 2 3.043381 3.469815 -0.513196 -0.426434
272 O 2 3.063508 3.458291 -0.521799 -0.394783
273 Ce 1 5.852165 5.099674 1.048160 0.752491
274 Ce 1 5.856868 5.094291 1.048841 0.762577
275 Ce 1 5.931163 5.041739 1.027098 0.889425
276 Ce 1 5.934851 5.044964 1.020185 0.889887
277 O 2 3.030833 3.479672 -0.510505 -0.448839
278 O 2 3.018892 3.491029 -0.509921 -0.472137
279 O 2 3.070655 3.453138 -0.523793 -0.382484
280 O 2 3.057501 3.459832 -0.517333 -0.402330
281 O 2 3.097272 3.439391 -0.536664 -0.342119
282 O 2 3.047815 3.469151 -0.516966 -0.421336
283 O 2 3.070177 3.456140 -0.526317 -0.385962
284 O 2 3.023584 3.484580 -0.508164 -0.460996
285 Ce 1 5.849395 5.086768 1.063837 0.762628
286 Ce 1 5.852217 5.094530 1.053254 0.757687
287 Ce 1 5.861962 5.090083 1.047955 0.771879
288 Ce 1 5.931764 5.047114 1.021122 0.884650
289 O 2 3.023771 3.484303 -0.508075 -0.460532
290 O 2 3.074804 3.449500 -0.524304 -0.374697
291 O 2 3.147450 3.379554 -0.527004 -0.232103
292 O 2 3.020496 3.485460 -0.505956 -0.464964
293 O 2 3.086516 3.442498 -0.529014 -0.355982
294 O 2 3.066116 3.459304 -0.525421 -0.393188
295 O 2 3.033367 3.477764 -0.511131 -0.444397
296 O 2 3.046887 3.471965 -0.518852 -0.425079
297 Ce 1 5.860561 5.091404 1.048035 0.769157
298 Ce 1 5.855232 5.094473 1.050295 0.760759
299 Ce 1 5.859205 5.094190 1.046605 0.765015
300 Ce 1 5.929651 5.048852 1.021496 0.880799
301 O 2 3.034828 3.479088 -0.513916 -0.444260
302 O 2 3.069290 3.452651 -0.521941 -0.383361
303 O 2 3.033872 3.475167 -0.509039 -0.441295
304 O 2 3.073351 3.451769 -0.525120 -0.378418
305 O 2 3.036754 3.476480 -0.513234 -0.439726
306 O 2 3.099553 3.416575 -0.516128 -0.317022
307 O 2 3.077398 3.449798 -0.527196 -0.372400
308 O 2 3.074992 3.452355 -0.527347 -0.377363
309 Ce 1 5.930412 5.044379 1.025209 0.886033
310 Ce 1 5.934951 5.038196 1.026853 0.896755
311 Ce 1 5.857044 5.091878 1.051078 0.765166
312 Ce 1 5.925029 5.044193 1.030778 0.880835
313 O 2 3.099903 3.413644 -0.513547 -0.313741
314 O 2 3.173718 3.360892 -0.534609 -0.187174
315 O 2 3.074444 3.451016 -0.525460 -0.376573
316 O 2 3.064624 3.454551 -0.519174 -0.389927
317 O 2 3.049194 3.464510 -0.513704 -0.415315
318 O 2 3.063368 3.458294 -0.521662 -0.394925
319 O 2 3.164794 3.362927 -0.527722 -0.198133
320 O 2 3.152996 3.376872 -0.529868 -0.223876
321 Ce 1 5.935532 5.038220 1.026248 0.897312
322 Ce 1 5.848060 5.100607 1.051334 0.747453
323 Ce 1 5.844861 5.105967 1.049172 0.738893
# Total charge and spin 1294.000000 1292.000000 -0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.730 5.946 0.784 -0.676
2 O 2 6.000 2.716 2.947 -0.231 0.337
3 O 2 6.000 2.626 3.033 -0.406 0.341
4 O 2 6.000 2.709 2.953 -0.244 0.337
5 O 2 6.000 2.667 3.004 -0.337 0.330
6 O 2 6.000 2.635 3.029 -0.394 0.336
7 O 2 6.000 2.751 2.922 -0.171 0.327
8 O 2 6.000 2.682 2.994 -0.311 0.324
9 O 2 6.000 2.780 2.899 -0.119 0.321
10 Ce 1 12.000 6.653 6.006 0.647 -0.659
11 Ce 1 12.000 6.731 5.935 0.796 -0.667
12 Ce 1 12.000 6.658 5.990 0.668 -0.648
13 Ce 1 12.000 6.727 5.946 0.781 -0.673
14 O 2 6.000 2.680 2.990 -0.310 0.330
15 O 2 6.000 2.656 3.012 -0.356 0.332
16 O 2 6.000 2.666 3.007 -0.340 0.327
17 O 2 6.000 2.664 3.009 -0.344 0.327
18 O 2 6.000 2.616 3.041 -0.425 0.342
19 O 2 6.000 2.686 2.984 -0.298 0.331
20 O 2 6.000 2.640 3.021 -0.381 0.339
21 O 2 6.000 2.655 3.010 -0.355 0.335
22 Ce 1 12.000 6.732 5.943 0.789 -0.675
23 Ce 1 12.000 6.735 5.943 0.792 -0.678
24 Ce 1 12.000 6.730 5.935 0.796 -0.665
25 Ce 1 12.000 6.726 5.939 0.787 -0.666
26 O 2 6.000 2.769 2.905 -0.136 0.326
27 O 2 6.000 2.840 2.836 0.004 0.324
28 O 2 6.000 2.675 2.999 -0.324 0.326
29 O 2 6.000 2.733 2.941 -0.209 0.326
30 O 2 6.000 2.750 2.927 -0.176 0.323
31 O 2 6.000 2.671 2.998 -0.326 0.331
32 O 2 6.000 2.796 2.874 -0.078 0.331
33 O 2 6.000 2.703 2.962 -0.259 0.335
34 Ce 1 12.000 6.657 5.995 0.663 -0.652
35 Ce 1 12.000 5.973 6.660 -0.686 -0.633
36 Ce 1 12.000 6.651 6.002 0.649 -0.653
37 Ce 1 12.000 6.656 6.005 0.652 -0.661
38 O 2 6.000 2.701 2.957 -0.257 0.342
39 O 2 6.000 2.740 2.929 -0.189 0.330
40 O 2 6.000 2.781 2.897 -0.116 0.321
41 O 2 6.000 2.735 2.971 -0.236 0.294
42 O 2 6.000 2.783 2.898 -0.115 0.319
43 O 2 6.000 2.709 2.951 -0.243 0.340
44 O 2 6.000 2.664 2.999 -0.334 0.337
45 O 2 6.000 2.671 3.002 -0.330 0.327
46 Ce 1 12.000 5.973 6.658 -0.684 -0.631
47 Ce 1 12.000 6.656 5.973 0.683 -0.629
48 Ce 1 12.000 6.735 5.873 0.862 -0.609
49 Ce 1 12.000 6.740 5.940 0.800 -0.681
50 O 2 6.000 2.633 3.029 -0.396 0.338
51 O 2 6.000 2.676 2.996 -0.320 0.329
52 O 2 6.000 2.645 3.020 -0.374 0.335
53 O 2 6.000 2.655 3.009 -0.354 0.336
54 O 2 6.000 2.661 3.012 -0.351 0.327
55 O 2 6.000 2.666 3.005 -0.339 0.329
56 O 2 6.000 2.747 2.925 -0.178 0.327
57 O 2 6.000 2.664 3.007 -0.343 0.328
58 Ce 1 12.000 6.656 5.998 0.658 -0.654
59 Ce 1 12.000 6.659 5.990 0.669 -0.649
60 Ce 1 12.000 6.658 5.991 0.667 -0.648
61 Ce 1 12.000 6.739 5.932 0.806 -0.671
62 O 2 6.000 2.724 2.941 -0.217 0.335
63 O 2 6.000 2.714 2.996 -0.281 0.290
64 O 2 6.000 2.766 2.946 -0.180 0.289
65 O 2 6.000 2.673 3.031 -0.357 0.296
66 O 2 6.000 2.792 2.881 -0.089 0.327
67 O 2 6.000 2.641 3.018 -0.377 0.341
68 O 2 6.000 2.748 2.918 -0.169 0.334
69 Ce 1 12.000 6.717 5.908 0.809 -0.626
70 Ce 1 12.000 6.718 5.906 0.812 -0.624
71 Ce 1 12.000 6.724 5.919 0.806 -0.643
72 Ce 1 12.000 6.666 5.966 0.700 -0.631
73 O 2 6.000 2.641 3.023 -0.382 0.336
74 O 2 6.000 2.714 2.952 -0.238 0.335
75 O 2 6.000 2.678 2.993 -0.315 0.328
76 O 2 6.000 2.737 2.931 -0.194 0.331
77 O 2 6.000 2.700 2.967 -0.267 0.334
78 O 2 6.000 2.675 2.994 -0.319 0.331
79 O 2 6.000 2.750 2.929 -0.179 0.320
80 O 2 6.000 2.760 2.914 -0.154 0.326
81 Ce 1 12.000 6.732 5.939 0.793 -0.671
82 Ce 1 12.000 6.002 6.662 -0.660 -0.664
83 Ce 1 12.000 6.728 5.920 0.808 -0.647
84 Ce 1 12.000 5.991 6.663 -0.672 -0.654
85 O 2 6.000 2.781 2.891 -0.111 0.328
86 O 2 6.000 2.609 3.050 -0.441 0.340
87 O 2 6.000 2.742 2.932 -0.190 0.326
88 O 2 6.000 2.736 2.938 -0.202 0.326
89 O 2 6.000 2.735 2.939 -0.204 0.326
90 O 2 6.000 2.759 2.915 -0.156 0.325
91 O 2 6.000 2.656 3.014 -0.358 0.330
92 O 2 6.000 2.686 2.991 -0.305 0.323
93 Ce 1 12.000 5.986 6.664 -0.677 -0.650
94 Ce 1 12.000 6.650 6.007 0.644 -0.657
95 Ce 1 12.000 6.652 5.994 0.658 -0.646
96 Ce 1 12.000 6.727 5.952 0.775 -0.679
97 O 2 6.000 2.679 2.975 -0.296 0.347
98 O 2 6.000 2.668 3.004 -0.336 0.327
99 O 2 6.000 2.722 2.988 -0.266 0.290
100 O 2 6.000 2.649 3.015 -0.367 0.336
101 O 2 6.000 2.663 3.009 -0.346 0.329
102 O 2 6.000 2.684 2.984 -0.300 0.332
103 O 2 6.000 2.682 2.995 -0.313 0.323
104 O 2 6.000 2.652 3.003 -0.351 0.345
105 Ce 1 12.000 6.660 5.966 0.694 -0.626
106 Ce 1 12.000 6.653 5.994 0.659 -0.647
107 Ce 1 12.000 6.653 6.002 0.650 -0.655
108 Ce 1 12.000 6.730 5.937 0.793 -0.666
109 O 2 6.000 2.755 2.915 -0.160 0.330
110 O 2 6.000 2.634 3.026 -0.393 0.340
111 O 2 6.000 2.704 2.961 -0.258 0.335
112 O 2 6.000 2.653 3.012 -0.360 0.335
113 O 2 6.000 2.675 3.001 -0.326 0.324
114 O 2 6.000 2.759 2.917 -0.158 0.324
115 O 2 6.000 2.670 3.000 -0.330 0.330
116 O 2 6.000 2.732 2.941 -0.209 0.327
117 Ce 1 12.000 6.727 5.937 0.790 -0.665
118 Ce 1 12.000 6.735 5.934 0.801 -0.670
119 Ce 1 12.000 6.656 5.998 0.658 -0.654
120 Ce 1 12.000 6.657 5.995 0.662 -0.652
121 O 2 6.000 2.644 3.021 -0.377 0.335
122 O 2 6.000 2.641 3.023 -0.382 0.336
123 O 2 6.000 2.682 2.992 -0.310 0.326
124 O 2 6.000 2.669 3.000 -0.331 0.331
125 O 2 6.000 2.665 3.001 -0.335 0.334
126 O 2 6.000 2.664 3.008 -0.344 0.328
127 O 2 6.000 2.670 3.002 -0.332 0.327
128 O 2 6.000 2.636 3.026 -0.390 0.338
129 Ce 1 12.000 6.652 6.007 0.645 -0.659
130 Ce 1 12.000 6.655 5.997 0.659 -0.652
131 Ce 1 12.000 6.658 5.998 0.660 -0.656
132 Ce 1 12.000 6.728 5.945 0.783 -0.673
133 O 2 6.000 2.660 3.013 -0.353 0.327
134 O 2 6.000 2.668 3.006 -0.338 0.327
135 O 2 6.000 2.654 3.016 -0.362 0.330
136 O 2 6.000 2.647 3.015 -0.368 0.337
137 O 2 6.000 2.666 3.000 -0.334 0.334
138 O 2 6.000 2.629 3.036 -0.408 0.335
139 O 2 6.000 2.653 3.015 -0.362 0.333
140 O 2 6.000 2.634 3.028 -0.394 0.338
141 Ce 1 12.000 6.650 6.007 0.642 -0.657
142 Ce 1 12.000 6.731 5.945 0.787 -0.676
143 Ce 1 12.000 6.731 5.942 0.789 -0.673
144 Ce 1 12.000 6.655 5.974 0.682 -0.629
145 O 2 6.000 2.758 2.914 -0.156 0.328
146 O 2 6.000 2.760 2.915 -0.156 0.325
147 O 2 6.000 2.608 3.049 -0.440 0.343
148 O 2 6.000 2.638 3.028 -0.390 0.334
149 O 2 6.000 2.640 3.021 -0.381 0.339
150 O 2 6.000 2.644 3.021 -0.377 0.334
151 O 2 6.000 2.761 2.906 -0.146 0.333
152 O 2 6.000 2.746 2.928 -0.182 0.325
153 Ce 1 12.000 6.732 5.948 0.784 -0.680
154 Ce 1 12.000 6.734 5.940 0.794 -0.674
155 Ce 1 12.000 6.651 5.986 0.665 -0.636
156 Ce 1 12.000 6.730 5.948 0.782 -0.678
157 O 2 6.000 2.644 3.016 -0.372 0.339
158 O 2 6.000 2.742 2.933 -0.191 0.325
159 O 2 6.000 2.676 2.993 -0.317 0.331
160 O 2 6.000 2.729 2.944 -0.214 0.327
161 O 2 6.000 2.696 2.968 -0.272 0.335
162 O 2 6.000 2.666 3.007 -0.341 0.328
163 O 2 6.000 2.753 2.919 -0.166 0.328
164 O 2 6.000 2.661 3.012 -0.352 0.327
165 Ce 1 12.000 6.652 6.003 0.649 -0.654
166 Ce 1 12.000 5.996 6.660 -0.664 -0.657
167 Ce 1 12.000 6.645 6.011 0.634 -0.656
168 Ce 1 12.000 6.734 5.941 0.793 -0.674
169 O 2 6.000 2.711 2.956 -0.246 0.333
170 O 2 6.000 2.705 3.003 -0.299 0.292
171 O 2 6.000 2.662 3.012 -0.350 0.326
172 O 2 6.000 2.683 2.989 -0.306 0.327
173 O 2 6.000 2.651 3.021 -0.369 0.328
174 O 2 6.000 2.657 3.005 -0.348 0.338
175 O 2 6.000 2.680 2.988 -0.308 0.333
176 O 2 6.000 2.630 3.021 -0.391 0.350
177 Ce 1 12.000 6.655 6.009 0.645 -0.664
178 Ce 1 12.000 6.668 5.955 0.713 -0.623
179 Ce 1 12.000 6.656 6.000 0.656 -0.655
180 Ce 1 12.000 6.700 5.922 0.778 -0.623
181 O 2 6.000 2.680 2.977 -0.297 0.343
182 O 2 6.000 2.748 2.924 -0.177 0.328
183 O 2 6.000 2.650 3.012 -0.363 0.338
184 O 2 6.000 2.733 2.934 -0.201 0.334
185 O 2 6.000 2.747 2.926 -0.179 0.327
186 O 2 6.000 2.678 2.997 -0.319 0.325
187 O 2 6.000 2.759 2.913 -0.153 0.328
188 O 2 6.000 2.627 3.033 -0.406 0.340
189 Ce 1 12.000 6.732 5.937 0.794 -0.669
190 Ce 1 12.000 5.999 6.657 -0.658 -0.656
191 Ce 1 12.000 6.646 6.007 0.640 -0.653
192 Ce 1 12.000 6.733 5.927 0.806 -0.660
193 O 2 6.000 2.829 2.847 -0.018 0.324
194 O 2 6.000 2.753 2.924 -0.172 0.323
195 O 2 6.000 2.749 2.926 -0.177 0.324
196 O 2 6.000 2.674 2.995 -0.321 0.331
197 O 2 6.000 2.655 3.009 -0.354 0.337
198 O 2 6.000 2.753 2.920 -0.167 0.326
199 O 2 6.000 2.740 2.934 -0.194 0.326
200 O 2 6.000 2.832 2.842 -0.010 0.325
201 Ce 1 12.000 6.667 5.983 0.684 -0.650
202 Ce 1 12.000 6.668 5.984 0.684 -0.652
203 Ce 1 12.000 6.654 5.998 0.656 -0.652
204 Ce 1 12.000 6.669 5.956 0.713 -0.625
205 O 2 6.000 2.685 2.984 -0.299 0.331
206 O 2 6.000 2.676 2.996 -0.321 0.328
207 O 2 6.000 2.752 2.923 -0.170 0.325
208 O 2 6.000 2.759 2.914 -0.155 0.327
209 O 2 6.000 2.754 2.917 -0.163 0.329
210 O 2 6.000 2.769 2.911 -0.142 0.321
211 O 2 6.000 2.680 2.993 -0.313 0.327
212 O 2 6.000 2.643 3.014 -0.371 0.343
213 Ce 1 12.000 5.989 6.661 -0.672 -0.650
214 Ce 1 12.000 6.657 6.001 0.656 -0.658
215 Ce 1 12.000 6.656 5.988 0.668 -0.644
216 Ce 1 12.000 6.735 5.925 0.810 -0.661
217 O 2 6.000 2.679 2.995 -0.316 0.326
218 O 2 6.000 2.671 2.999 -0.328 0.330
219 O 2 6.000 2.665 3.002 -0.337 0.332
220 O 2 6.000 2.666 3.007 -0.342 0.327
221 O 2 6.000 2.635 3.026 -0.391 0.339
222 O 2 6.000 2.663 3.005 -0.342 0.332
223 O 2 6.000 2.641 3.019 -0.378 0.339
224 O 2 6.000 2.671 3.000 -0.329 0.329
225 Ce 1 12.000 6.732 5.933 0.799 -0.665
226 Ce 1 12.000 6.647 6.014 0.633 -0.661
227 Ce 1 12.000 6.651 6.006 0.645 -0.657
228 Ce 1 12.000 6.666 5.987 0.679 -0.654
229 O 2 6.000 2.636 3.029 -0.393 0.335
230 O 2 6.000 2.647 3.016 -0.369 0.337
231 O 2 6.000 2.662 3.012 -0.349 0.326
232 O 2 6.000 2.655 3.017 -0.363 0.328
233 O 2 6.000 2.647 3.017 -0.371 0.336
234 O 2 6.000 2.630 3.031 -0.401 0.339
235 O 2 6.000 2.635 3.031 -0.396 0.335
236 O 2 6.000 2.668 3.006 -0.339 0.326
237 Ce 1 12.000 6.650 6.014 0.637 -0.664
238 Ce 1 12.000 6.735 5.942 0.792 -0.677
239 Ce 1 12.000 6.648 6.016 0.632 -0.664
240 Ce 1 12.000 6.728 5.941 0.787 -0.669
241 O 2 6.000 2.645 3.023 -0.378 0.333
242 O 2 6.000 2.663 3.004 -0.341 0.333
243 O 2 6.000 2.743 2.934 -0.191 0.324
244 O 2 6.000 2.758 2.918 -0.160 0.324
245 O 2 6.000 2.717 2.948 -0.231 0.335
246 O 2 6.000 2.732 2.935 -0.204 0.333
247 O 2 6.000 2.676 2.995 -0.320 0.329
248 O 2 6.000 2.657 3.007 -0.350 0.336
249 Ce 1 12.000 5.998 6.660 -0.662 -0.658
250 Ce 1 12.000 6.731 5.939 0.793 -0.670
251 Ce 1 12.000 6.651 6.006 0.646 -0.657
252 Ce 1 12.000 6.730 5.951 0.779 -0.681
253 O 2 6.000 2.670 3.000 -0.330 0.330
254 O 2 6.000 2.673 2.999 -0.325 0.328
255 O 2 6.000 2.642 3.021 -0.379 0.337
256 O 2 6.000 2.673 2.998 -0.324 0.329
257 O 2 6.000 2.765 2.908 -0.143 0.327
258 O 2 6.000 2.641 3.021 -0.379 0.338
259 O 2 6.000 2.635 3.031 -0.397 0.334
260 O 2 6.000 2.667 3.004 -0.337 0.329
261 Ce 1 12.000 6.655 5.996 0.658 -0.651
262 Ce 1 12.000 6.653 6.003 0.650 -0.656
263 Ce 1 12.000 6.728 5.941 0.787 -0.669
264 Ce 1 12.000 6.736 5.940 0.796 -0.676
265 O 2 6.000 2.647 3.017 -0.370 0.335
266 O 2 6.000 2.672 3.000 -0.328 0.328
267 O 2 6.000 2.642 3.023 -0.381 0.336
268 O 2 6.000 2.736 2.936 -0.200 0.328
269 O 2 6.000 2.681 2.988 -0.307 0.332
270 O 2 6.000 2.648 3.019 -0.370 0.333
271 O 2 6.000 2.648 3.016 -0.367 0.336
272 O 2 6.000 2.664 3.006 -0.342 0.330
273 Ce 1 12.000 6.651 6.002 0.649 -0.654
274 Ce 1 12.000 6.659 5.996 0.662 -0.655
275 Ce 1 12.000 6.732 5.938 0.794 -0.670
276 Ce 1 12.000 6.729 5.946 0.783 -0.675
277 O 2 6.000 2.638 3.026 -0.388 0.336
278 O 2 6.000 2.629 3.037 -0.408 0.334
279 O 2 6.000 2.671 3.002 -0.330 0.327
280 O 2 6.000 2.659 3.008 -0.349 0.333
281 O 2 6.000 2.691 2.987 -0.296 0.322
282 O 2 6.000 2.652 3.016 -0.364 0.333
283 O 2 6.000 2.669 3.004 -0.335 0.327
284 O 2 6.000 2.634 3.032 -0.398 0.335
285 Ce 1 12.000 6.651 5.984 0.667 -0.636
286 Ce 1 12.000 6.655 5.998 0.657 -0.654
287 Ce 1 12.000 6.655 5.996 0.659 -0.651
288 Ce 1 12.000 6.729 5.946 0.783 -0.676
289 O 2 6.000 2.632 3.030 -0.398 0.337
290 O 2 6.000 2.673 2.998 -0.324 0.329
291 O 2 6.000 2.736 2.937 -0.201 0.327
292 O 2 6.000 2.629 3.031 -0.402 0.340
293 O 2 6.000 2.683 2.991 -0.308 0.327
294 O 2 6.000 2.666 3.007 -0.341 0.327
295 O 2 6.000 2.640 3.023 -0.383 0.337
296 O 2 6.000 2.652 3.021 -0.368 0.327
297 Ce 1 12.000 6.669 5.985 0.684 -0.654
298 Ce 1 12.000 6.654 6.003 0.651 -0.658
299 Ce 1 12.000 6.660 5.997 0.663 -0.657
300 Ce 1 12.000 6.730 5.949 0.781 -0.679
301 O 2 6.000 2.641 3.025 -0.384 0.334
302 O 2 6.000 2.670 3.001 -0.331 0.329
303 O 2 6.000 2.641 3.021 -0.380 0.339
304 O 2 6.000 2.674 3.001 -0.327 0.325
305 O 2 6.000 2.645 3.024 -0.379 0.331
306 O 2 6.000 2.697 2.970 -0.273 0.333
307 O 2 6.000 2.675 2.998 -0.323 0.327
308 O 2 6.000 2.674 3.001 -0.327 0.325
309 Ce 1 12.000 6.732 5.943 0.789 -0.674
310 Ce 1 12.000 6.728 5.940 0.787 -0.668
311 Ce 1 12.000 6.659 5.994 0.664 -0.653
312 Ce 1 12.000 6.730 5.929 0.801 -0.660
313 O 2 6.000 2.696 2.967 -0.270 0.337
314 O 2 6.000 2.757 2.920 -0.163 0.322
315 O 2 6.000 2.674 3.000 -0.326 0.327
316 O 2 6.000 2.664 3.001 -0.336 0.335
317 O 2 6.000 2.652 3.010 -0.359 0.338
318 O 2 6.000 2.664 3.006 -0.342 0.329
319 O 2 6.000 2.750 2.922 -0.172 0.329
320 O 2 6.000 2.740 2.934 -0.194 0.326
321 Ce 1 12.000 6.734 5.936 0.798 -0.670
322 Ce 1 12.000 6.655 5.993 0.662 -0.648
323 Ce 1 12.000 6.646 6.013 0.633 -0.659
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7650.167457629631826
-------- Informations at step = 15 ------------
Optimization Method = BFGS
Total Energy = -7650.1674576296
Internal Pressure [bar] = -1136.5645905282
Real energy change = 0.0032317319
Predicted change in energy = -0.0004429343
Scaling factor = 0.0000000000
Step size = 0.0276853560
Trust radius = 1.8897261329
Decrease in energy = NO
Used time = 368.204
Convergence check :
Max. step size = 0.0276853560
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0022541925
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0059216751
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0007046967
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -1137.5778405282
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 16
--------------------------
CELL| Volume [angstrom^3]: 4781.697492
CELL| Vector a [angstrom]: 16.844 0.000 0.000 |a| = 16.844273
CELL| Vector b [angstrom]: -0.013 16.835 0.000 |b| = 16.834979
CELL| Vector c [angstrom]: 0.036 0.031 16.862 |c| = 16.862389
CELL| Angle (b,c), alpha [degree]: 89.894203
CELL| Angle (a,c), beta [degree]: 89.878062
CELL| Angle (a,b), gamma [degree]: 90.045239
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1948317 cutoff [a.u.] 250.00
count for grid 2: 1173450 cutoff [a.u.] 83.33
count for grid 3: 897671 cutoff [a.u.] 27.78
count for grid 4: 573824 cutoff [a.u.] 9.26
total gridlevel count : 4593262
PW_GRID| Information for grid number 65
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.2334E-02 Volume (a.u.^3) 32268.4946
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 600.0 600 600
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 66
PW_GRID| Number of the reference grid 65
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1312E-01 Volume (a.u.^3) 32268.4946
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 67
PW_GRID| Number of the reference grid 65
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7649E-01 Volume (a.u.^3) 32268.4946
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 68
PW_GRID| Number of the reference grid 65
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3541 Volume (a.u.^3) 32268.4946
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 65
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 66
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 67
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 68
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 15.3 0.00017271 -7650.1194024302 -7.65E+03
2 OT DIIS 0.80E-01 25.7 0.00006430 -7650.1492832224 -2.99E-02
3 OT DIIS 0.80E-01 25.7 0.00003127 -7650.1551517543 -5.87E-03
4 OT DIIS 0.80E-01 25.6 0.00002354 -7650.1573821778 -2.23E-03
5 OT DIIS 0.80E-01 25.7 0.00001876 -7650.1598434849 -2.46E-03
6 OT DIIS 0.80E-01 25.7 0.00001514 -7650.1624022967 -2.56E-03
7 OT DIIS 0.80E-01 25.7 0.00001287 -7650.1643914477 -1.99E-03
8 OT DIIS 0.80E-01 25.9 0.00001133 -7650.1659971008 -1.61E-03
9 OT DIIS 0.80E-01 25.7 0.00001044 -7650.1671890257 -1.19E-03
10 OT DIIS 0.80E-01 25.7 0.00000958 -7650.1684962161 -1.31E-03
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -2585.9999999996 0.0000000004
Core density on regular grids: 2586.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000003
Total charge density g-space grids: 0.0000000003
Overlap energy of the core charge distribution: 0.00000000003442
Self energy of the core charge distribution: -17287.76728836410985
Core Hamiltonian energy: 4494.52790522147552
Hartree energy: 6463.49028749523222
Exchange-correlation energy: -1320.41940056871044
Total energy: -7650.16849621607798
outer SCF iter = 1 RMS gradient = 0.96E-05 energy = -7650.1684962161
outer SCF loop converged in 1 iterations or 10 steps
Integrated absolute spin density : 162.7046129627
Ideal and single determinant S**2 : 2.000000 68.896629
The sum of alpha and beta density is written in cube file format to the file:
cp2k-ELECTRON_DENSITY-1_16.cube
The spin density is written in cube file format to the file:
cp2k-SPIN_DENSITY-1_16.cube
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Ce 1 5.928548 5.050531 1.020921 0.878016
2 O 2 3.112186 3.401442 -0.513628 -0.289256
3 O 2 3.014040 3.489401 -0.503441 -0.475361
4 O 2 3.119562 3.395795 -0.515357 -0.276233
5 O 2 3.070699 3.452565 -0.523263 -0.381866
6 O 2 3.020159 3.486085 -0.506243 -0.465926
7 O 2 3.170806 3.357910 -0.528716 -0.187104
8 O 2 3.081136 3.444084 -0.525220 -0.362948
9 O 2 3.198471 3.335363 -0.533834 -0.136893
10 Ce 1 5.847031 5.108096 1.044872 0.738935
11 Ce 1 5.930910 5.042334 1.026755 0.888576
12 Ce 1 5.846748 5.099744 1.053508 0.747005
13 Ce 1 5.926102 5.047692 1.026206 0.878410
14 O 2 3.082793 3.441430 -0.524222 -0.358637
15 O 2 3.054004 3.464731 -0.518735 -0.410728
16 O 2 3.059502 3.460493 -0.519995 -0.400990
17 O 2 3.062461 3.458924 -0.521385 -0.396462
18 O 2 3.007177 3.494147 -0.501324 -0.486970
19 O 2 3.087386 3.437226 -0.524611 -0.349840
20 O 2 3.033028 3.475778 -0.508807 -0.442750
21 O 2 3.050263 3.464418 -0.514680 -0.414155
22 Ce 1 5.935639 5.041274 1.023087 0.894364
23 Ce 1 5.942894 5.037677 1.019429 0.905218
24 Ce 1 5.933302 5.040640 1.026058 0.892662
25 Ce 1 5.930488 5.044169 1.025343 0.886320
26 O 2 3.191883 3.342516 -0.534399 -0.150633
27 O 2 3.273674 3.254563 -0.528237 0.019111
28 O 2 3.075988 3.452191 -0.528179 -0.376204
29 O 2 3.134639 3.388956 -0.523595 -0.254317
30 O 2 3.167188 3.370219 -0.537407 -0.203031
31 O 2 3.079322 3.444790 -0.524111 -0.365468
32 O 2 3.213972 3.308382 -0.522354 -0.094411
33 O 2 3.105003 3.409746 -0.514749 -0.304742
34 Ce 1 5.854232 5.093363 1.052405 0.760869
35 Ce 1 5.142182 5.784251 1.073567 -0.642069
36 Ce 1 5.845091 5.106379 1.048530 0.738713
37 Ce 1 5.841280 5.111232 1.047488 0.730049
38 O 2 3.114738 3.406665 -0.521403 -0.291928
39 O 2 3.159654 3.367510 -0.527164 -0.207856
40 O 2 3.186508 3.342823 -0.529331 -0.156314
41 O 2 3.138470 3.414870 -0.553340 -0.276401
42 O 2 3.210430 3.331469 -0.541898 -0.121039
43 O 2 3.112181 3.399673 -0.511854 -0.287492
44 O 2 3.064488 3.454048 -0.518536 -0.389559
45 O 2 3.073211 3.451384 -0.524595 -0.378173
46 Ce 1 5.145536 5.778834 1.075630 -0.633298
47 Ce 1 5.851454 5.085897 1.062649 0.765557
48 Ce 1 5.989983 5.069845 0.940172 0.920138
49 Ce 1 5.947120 5.035768 1.017112 0.911352
50 O 2 3.022093 3.483809 -0.505902 -0.461715
51 O 2 3.073248 3.447951 -0.521199 -0.374703
52 O 2 3.033152 3.475690 -0.508842 -0.442539
53 O 2 3.052942 3.464519 -0.517461 -0.411577
54 O 2 3.063574 3.465258 -0.528833 -0.401684
55 O 2 3.064703 3.457061 -0.521764 -0.392357
56 O 2 3.159322 3.369654 -0.528976 -0.210332
57 O 2 3.065407 3.457056 -0.522463 -0.391649
58 Ce 1 5.858085 5.093462 1.048452 0.764623
59 Ce 1 5.844292 5.099365 1.056343 0.744928
60 Ce 1 5.843893 5.099950 1.056157 0.743943
61 Ce 1 5.932381 5.044282 1.023337 0.888100
62 O 2 3.132914 3.384566 -0.517480 -0.251652
63 O 2 3.121909 3.443155 -0.565063 -0.321246
64 O 2 3.181689 3.385717 -0.567406 -0.204028
65 O 2 3.061120 3.486435 -0.547555 -0.425315
66 O 2 3.209998 3.320699 -0.530696 -0.110701
67 O 2 3.036421 3.471368 -0.507790 -0.434947
68 O 2 3.165199 3.360467 -0.525666 -0.195269
69 Ce 1 5.973085 5.089475 0.937440 0.883610
70 Ce 1 5.980911 5.081166 0.937923 0.899745
71 Ce 1 5.930107 5.030442 1.039451 0.899665
72 Ce 1 5.871874 5.066593 1.061533 0.805281
73 O 2 3.030711 3.478465 -0.509175 -0.447754
74 O 2 3.117697 3.395999 -0.513696 -0.278302
75 O 2 3.078431 3.444640 -0.523071 -0.366209
76 O 2 3.141823 3.374116 -0.515939 -0.232292
77 O 2 3.101769 3.414910 -0.516679 -0.313140
78 O 2 3.074252 3.447758 -0.522010 -0.373506
79 O 2 3.159850 3.370981 -0.530830 -0.211131
80 O 2 3.177396 3.357517 -0.534913 -0.180120
81 Ce 1 5.926190 5.051109 1.022700 0.875081
82 Ce 1 5.173532 5.767532 1.058936 -0.594001
83 Ce 1 5.932099 5.030373 1.037528 0.901726
84 Ce 1 5.160695 5.777082 1.062223 -0.616388
85 O 2 3.203175 3.330057 -0.533232 -0.126881
86 O 2 2.998346 3.501732 -0.500079 -0.503386
87 O 2 3.148241 3.377362 -0.525603 -0.229121
88 O 2 3.147599 3.380394 -0.527993 -0.232795
89 O 2 3.158672 3.372828 -0.531500 -0.214157
90 O 2 3.171018 3.358731 -0.529748 -0.187713
91 O 2 3.051272 3.466260 -0.517531 -0.414988
92 O 2 3.082881 3.444319 -0.527201 -0.361438
93 Ce 1 5.150366 5.783626 1.066008 -0.633261
94 Ce 1 5.849528 5.101841 1.048631 0.747687
95 Ce 1 5.839931 5.106546 1.053524 0.733385
96 Ce 1 5.928822 5.050966 1.020212 0.877856
97 O 2 3.089831 3.424301 -0.514131 -0.334470
98 O 2 3.061691 3.458250 -0.519941 -0.396558
99 O 2 3.126274 3.437759 -0.564032 -0.311485
100 O 2 3.039253 3.471883 -0.511136 -0.432630
101 O 2 3.057705 3.465672 -0.523377 -0.407967
102 O 2 3.092597 3.436192 -0.528789 -0.343595
103 O 2 3.081168 3.446197 -0.527365 -0.365029
104 O 2 3.051765 3.456331 -0.508096 -0.404565
105 Ce 1 5.865392 5.071440 1.063167 0.793952
106 Ce 1 5.852787 5.093082 1.054131 0.759704
107 Ce 1 5.851677 5.100535 1.047788 0.751142
108 Ce 1 5.925082 5.049059 1.025859 0.876023
109 O 2 3.165698 3.360980 -0.526679 -0.195282
110 O 2 3.025131 3.480104 -0.505235 -0.454973
111 O 2 3.109346 3.406007 -0.515352 -0.296661
112 O 2 3.042501 3.468412 -0.510913 -0.425911
113 O 2 3.069231 3.456251 -0.525482 -0.387020
114 O 2 3.184322 3.347411 -0.531733 -0.163090
115 O 2 3.081929 3.445333 -0.527262 -0.363405
116 O 2 3.142829 3.385624 -0.528453 -0.242795
117 Ce 1 5.930624 5.043655 1.025721 0.886969
118 Ce 1 5.935665 5.040194 1.024140 0.895471
119 Ce 1 5.853894 5.095437 1.050669 0.758457
120 Ce 1 5.845139 5.102756 1.052105 0.742382
121 O 2 3.037219 3.475456 -0.512675 -0.438237
122 O 2 3.045727 3.469261 -0.514988 -0.423534
123 O 2 3.084695 3.442000 -0.526695 -0.357305
124 O 2 3.069256 3.453188 -0.522444 -0.383932
125 O 2 3.068364 3.452810 -0.521174 -0.384445
126 O 2 3.063124 3.459619 -0.522743 -0.396495
127 O 2 3.073610 3.451295 -0.524905 -0.377684
128 O 2 3.036255 3.475646 -0.511901 -0.439391
129 Ce 1 5.856581 5.097206 1.046213 0.759374
130 Ce 1 5.861259 5.089668 1.049073 0.771591
131 Ce 1 5.857354 5.095334 1.047312 0.762020
132 Ce 1 5.924059 5.050415 1.025526 0.873645
133 O 2 3.060792 3.461977 -0.522770 -0.401185
134 O 2 3.073171 3.453617 -0.526788 -0.380446
135 O 2 3.053612 3.466653 -0.520265 -0.413040
136 O 2 3.035656 3.472933 -0.508589 -0.437277
137 O 2 3.058000 3.457170 -0.515170 -0.399170
138 O 2 3.019812 3.487966 -0.507778 -0.468154
139 O 2 3.042554 3.469493 -0.512047 -0.426938
140 O 2 3.020335 3.485436 -0.505772 -0.465101
141 Ce 1 5.861587 5.095589 1.042824 0.765998
142 Ce 1 5.936652 5.045334 1.018014 0.891319
143 Ce 1 5.937397 5.038962 1.023640 0.898435
144 Ce 1 5.852097 5.085606 1.062297 0.766491
145 O 2 3.178620 3.351250 -0.529871 -0.172630
146 O 2 3.177499 3.352076 -0.529575 -0.174577
147 O 2 2.997260 3.500538 -0.497798 -0.503278
148 O 2 3.027987 3.480198 -0.508186 -0.452211
149 O 2 3.034312 3.474627 -0.508940 -0.440315
150 O 2 3.042052 3.472059 -0.514111 -0.430007
151 O 2 3.180215 3.346012 -0.526228 -0.165797
152 O 2 3.160902 3.370281 -0.531183 -0.209379
153 Ce 1 5.939263 5.040960 1.019777 0.898303
154 Ce 1 5.933314 5.043339 1.023347 0.889974
155 Ce 1 5.851355 5.088381 1.060264 0.762974
156 Ce 1 5.927793 5.050410 1.021797 0.877383
157 O 2 3.040750 3.469476 -0.510226 -0.428725
158 O 2 3.149680 3.376172 -0.525852 -0.226492
159 O 2 3.080879 3.445256 -0.526135 -0.364377
160 O 2 3.137996 3.384706 -0.522701 -0.246710
161 O 2 3.091696 3.421171 -0.512867 -0.329475
162 O 2 3.060152 3.460973 -0.521125 -0.400821
163 O 2 3.173863 3.355595 -0.529458 -0.181732
164 O 2 3.054592 3.464931 -0.519523 -0.410339
165 Ce 1 5.854983 5.095632 1.049384 0.759351
166 Ce 1 5.159191 5.776854 1.063956 -0.617663
167 Ce 1 5.841519 5.110341 1.048139 0.731178
168 Ce 1 5.934644 5.044968 1.020389 0.889676
169 O 2 3.116205 3.408606 -0.524810 -0.292401
170 O 2 3.113127 3.451105 -0.564232 -0.337978
171 O 2 3.054696 3.465416 -0.520112 -0.410720
172 O 2 3.087852 3.441121 -0.528973 -0.353269
173 O 2 3.045071 3.476283 -0.521354 -0.431211
174 O 2 3.048378 3.462279 -0.510658 -0.413901
175 O 2 3.083077 3.440120 -0.523197 -0.357043
176 O 2 3.026420 3.474875 -0.501295 -0.448455
177 Ce 1 5.862742 5.095541 1.041718 0.767201
178 Ce 1 5.864928 5.068108 1.066964 0.796820
179 Ce 1 5.853096 5.098674 1.048230 0.754423
180 Ce 1 5.961425 5.099196 0.939379 0.862230
181 O 2 3.077419 3.434298 -0.511717 -0.356879
182 O 2 3.164430 3.362371 -0.526801 -0.197941
183 O 2 3.047090 3.465557 -0.512647 -0.418466
184 O 2 3.145285 3.376658 -0.521943 -0.231373
185 O 2 3.162992 3.366077 -0.529069 -0.203085
186 O 2 3.073422 3.450172 -0.523593 -0.376750
187 O 2 3.168699 3.358388 -0.527086 -0.189689
188 O 2 3.010881 3.489999 -0.500879 -0.479118
189 Ce 1 5.933140 5.044112 1.022747 0.889028
190 Ce 1 5.165801 5.769689 1.064510 -0.603888
191 Ce 1 5.836760 5.113114 1.050126 0.723646
192 Ce 1 5.919975 5.048009 1.032015 0.871966
193 O 2 3.263389 3.269737 -0.533126 -0.006348
194 O 2 3.161256 3.367833 -0.529089 -0.206577
195 O 2 3.166279 3.365246 -0.531526 -0.198967
196 O 2 3.080351 3.444833 -0.525184 -0.364482
197 O 2 3.055054 3.461292 -0.516345 -0.406238
198 O 2 3.171914 3.356275 -0.528189 -0.184362
199 O 2 3.153557 3.374933 -0.528490 -0.221376
200 O 2 3.258942 3.274312 -0.533254 -0.015371
201 Ce 1 5.860960 5.086878 1.052162 0.774082
202 Ce 1 5.863519 5.086726 1.049755 0.776793
203 Ce 1 5.838207 5.107809 1.053984 0.730398
204 Ce 1 5.862947 5.073901 1.063152 0.789046
205 O 2 3.089373 3.437983 -0.527356 -0.348610
206 O 2 3.071405 3.451658 -0.523063 -0.380253
207 O 2 3.168360 3.359395 -0.527754 -0.191035
208 O 2 3.180206 3.352167 -0.532373 -0.171961
209 O 2 3.161457 3.367279 -0.528736 -0.205822
210 O 2 3.186320 3.349011 -0.535331 -0.162691
211 O 2 3.082684 3.444221 -0.526906 -0.361537
212 O 2 3.039301 3.467943 -0.507244 -0.428643
213 Ce 1 5.157059 5.775683 1.067258 -0.618623
214 Ce 1 5.851600 5.098994 1.049406 0.752606
215 Ce 1 5.834612 5.103976 1.061411 0.730636
216 Ce 1 5.931286 5.039747 1.028968 0.891539
217 O 2 3.072508 3.451120 -0.523628 -0.378612
218 O 2 3.068718 3.452601 -0.521319 -0.383883
219 O 2 3.062144 3.455821 -0.517964 -0.393677
220 O 2 3.064783 3.457175 -0.521958 -0.392392
221 O 2 3.033261 3.477343 -0.510604 -0.444082
222 O 2 3.066367 3.455047 -0.521414 -0.388680
223 O 2 3.038438 3.471223 -0.509661 -0.432785
224 O 2 3.069235 3.453593 -0.522828 -0.384357
225 Ce 1 5.933471 5.039918 1.026611 0.893553
226 Ce 1 5.852716 5.103328 1.043956 0.749388
227 Ce 1 5.848315 5.103605 1.048080 0.744709
228 Ce 1 5.865497 5.086505 1.047998 0.778992
229 O 2 3.028851 3.482556 -0.511407 -0.453705
230 O 2 3.040394 3.471175 -0.511568 -0.430781
231 O 2 3.062357 3.461083 -0.523441 -0.398726
232 O 2 3.052766 3.468342 -0.521108 -0.415575
233 O 2 3.038582 3.471867 -0.510448 -0.433285
234 O 2 3.013631 3.488817 -0.502447 -0.475186
235 O 2 3.018315 3.489115 -0.507431 -0.470800
236 O 2 3.066364 3.456004 -0.522368 -0.389639
237 Ce 1 5.855985 5.099500 1.044515 0.756484
238 Ce 1 5.942648 5.038945 1.018407 0.903703
239 Ce 1 5.858998 5.100468 1.040534 0.758529
240 Ce 1 5.930978 5.045056 1.023966 0.885922
241 O 2 3.034117 3.478243 -0.512360 -0.444126
242 O 2 3.064124 3.455563 -0.519687 -0.391440
243 O 2 3.148632 3.379885 -0.528518 -0.231253
244 O 2 3.179919 3.354624 -0.534543 -0.174706
245 O 2 3.129201 3.387768 -0.516969 -0.258567
246 O 2 3.142320 3.377397 -0.519717 -0.235077
247 O 2 3.079545 3.445905 -0.525450 -0.366360
248 O 2 3.051400 3.463236 -0.514636 -0.411836
249 Ce 1 5.159819 5.778615 1.061565 -0.618796
250 Ce 1 5.930159 5.044073 1.025768 0.886086
251 Ce 1 5.848700 5.101709 1.049592 0.746991
252 Ce 1 5.936918 5.044894 1.018187 0.892024
253 O 2 3.077329 3.448594 -0.525924 -0.371265
254 O 2 3.077979 3.446501 -0.524481 -0.368522
255 O 2 3.034756 3.475889 -0.510645 -0.441133
256 O 2 3.071844 3.452719 -0.524563 -0.380875
257 O 2 3.181614 3.347561 -0.529175 -0.165947
258 O 2 3.036481 3.472778 -0.509259 -0.436297
259 O 2 3.021308 3.485368 -0.506677 -0.464060
260 O 2 3.066053 3.454439 -0.520492 -0.388386
261 Ce 1 5.849403 5.101748 1.048849 0.747656
262 Ce 1 5.855887 5.094452 1.049661 0.761435
263 Ce 1 5.936743 5.038650 1.024607 0.898093
264 Ce 1 5.942869 5.036760 1.020371 0.906109
265 O 2 3.041515 3.471343 -0.512858 -0.429828
266 O 2 3.075059 3.450928 -0.525987 -0.375870
267 O 2 3.038889 3.473732 -0.512622 -0.434843
268 O 2 3.145195 3.381149 -0.526343 -0.235954
269 O 2 3.085827 3.439764 -0.525591 -0.353938
270 O 2 3.039291 3.474096 -0.513387 -0.434804
271 O 2 3.044608 3.468910 -0.513518 -0.424302
272 O 2 3.069129 3.454785 -0.523915 -0.385656
273 Ce 1 5.850107 5.101540 1.048353 0.748567
274 Ce 1 5.861049 5.092435 1.046515 0.768614
275 Ce 1 5.931477 5.042414 1.026109 0.889063
276 Ce 1 5.933455 5.045820 1.020724 0.887635
277 O 2 3.030205 3.479705 -0.509909 -0.449500
278 O 2 3.020602 3.489774 -0.510376 -0.469171
279 O 2 3.065089 3.456888 -0.521977 -0.391799
280 O 2 3.059040 3.458653 -0.517693 -0.399613
281 O 2 3.098869 3.438375 -0.537244 -0.339506
282 O 2 3.050912 3.467034 -0.517947 -0.416122
283 O 2 3.070053 3.455714 -0.525767 -0.385660
284 O 2 3.018864 3.487574 -0.506439 -0.468710
285 Ce 1 5.851659 5.086839 1.061502 0.764821
286 Ce 1 5.853967 5.093728 1.052306 0.760239
287 Ce 1 5.862828 5.090476 1.046697 0.772352
288 Ce 1 5.934269 5.045621 1.020111 0.888648
289 O 2 3.023729 3.483444 -0.507173 -0.459714
290 O 2 3.072003 3.451862 -0.523866 -0.379859
291 O 2 3.147426 3.378652 -0.526078 -0.231226
292 O 2 3.024094 3.483679 -0.507773 -0.459585
293 O 2 3.078676 3.447265 -0.525941 -0.368589
294 O 2 3.067925 3.457669 -0.525594 -0.389744
295 O 2 3.034138 3.477688 -0.511827 -0.443550
296 O 2 3.053322 3.467223 -0.520545 -0.413901
297 Ce 1 5.865162 5.087984 1.046854 0.777179
298 Ce 1 5.859644 5.090538 1.049818 0.769105
299 Ce 1 5.861123 5.094001 1.044876 0.767122
300 Ce 1 5.930701 5.048245 1.021055 0.882456
301 O 2 3.036285 3.477238 -0.513523 -0.440953
302 O 2 3.063462 3.456488 -0.519950 -0.393026
303 O 2 3.032035 3.475517 -0.507552 -0.443482
304 O 2 3.069717 3.454860 -0.524577 -0.385143
305 O 2 3.037959 3.475220 -0.513179 -0.437261
306 O 2 3.101709 3.414046 -0.515755 -0.312337
307 O 2 3.066256 3.456245 -0.522501 -0.389990
308 O 2 3.064838 3.458467 -0.523306 -0.393629
309 Ce 1 5.930675 5.045872 1.023453 0.884803
310 Ce 1 5.937317 5.036967 1.025716 0.900351
311 Ce 1 5.863189 5.088927 1.047884 0.774262
312 Ce 1 5.925420 5.044223 1.030357 0.881197
313 O 2 3.103150 3.411210 -0.514361 -0.308060
314 O 2 3.164993 3.366861 -0.531854 -0.201868
315 O 2 3.077232 3.448574 -0.525806 -0.371342
316 O 2 3.064222 3.454808 -0.519029 -0.390586
317 O 2 3.043002 3.468106 -0.511108 -0.425105
318 O 2 3.066104 3.456467 -0.522571 -0.390363
319 O 2 3.161789 3.366378 -0.528167 -0.204588
320 O 2 3.164334 3.366724 -0.531058 -0.202390
321 Ce 1 5.933781 5.040043 1.026176 0.893738
322 Ce 1 5.851627 5.099304 1.049069 0.752323
323 Ce 1 5.848216 5.104424 1.047361 0.743792
# Total charge and spin 1294.000000 1292.000000 -0.000000 2.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Ce 1 12.000 6.732 5.946 0.787 -0.678
2 O 2 6.000 2.707 2.955 -0.248 0.339
3 O 2 6.000 2.625 3.034 -0.409 0.342
4 O 2 6.000 2.712 2.950 -0.238 0.338
5 O 2 6.000 2.671 3.001 -0.331 0.328
6 O 2 6.000 2.630 3.032 -0.402 0.337
7 O 2 6.000 2.755 2.918 -0.163 0.327
8 O 2 6.000 2.681 2.994 -0.314 0.325
9 O 2 6.000 2.779 2.899 -0.119 0.322
10 Ce 1 12.000 6.655 6.007 0.648 -0.662
11 Ce 1 12.000 6.732 5.934 0.798 -0.667
12 Ce 1 12.000 6.661 5.987 0.674 -0.649
13 Ce 1 12.000 6.729 5.945 0.784 -0.674
14 O 2 6.000 2.679 2.990 -0.310 0.331
15 O 2 6.000 2.656 3.011 -0.355 0.333
16 O 2 6.000 2.662 3.009 -0.347 0.329
17 O 2 6.000 2.666 3.008 -0.342 0.326
18 O 2 6.000 2.620 3.039 -0.419 0.341
19 O 2 6.000 2.683 2.985 -0.302 0.332
20 O 2 6.000 2.639 3.021 -0.382 0.339
21 O 2 6.000 2.652 3.011 -0.359 0.337
22 Ce 1 12.000 6.731 5.946 0.785 -0.677
23 Ce 1 12.000 6.735 5.944 0.791 -0.679
24 Ce 1 12.000 6.731 5.934 0.796 -0.665
25 Ce 1 12.000 6.729 5.936 0.792 -0.665
26 O 2 6.000 2.771 2.902 -0.131 0.327
27 O 2 6.000 2.845 2.831 0.014 0.324
28 O 2 6.000 2.674 2.999 -0.325 0.327
29 O 2 6.000 2.725 2.946 -0.220 0.329
30 O 2 6.000 2.751 2.926 -0.176 0.323
31 O 2 6.000 2.677 2.993 -0.316 0.330
32 O 2 6.000 2.794 2.874 -0.081 0.332
33 O 2 6.000 2.702 2.963 -0.262 0.335
34 Ce 1 12.000 6.657 5.996 0.661 -0.653
35 Ce 1 12.000 5.975 6.659 -0.685 -0.634
36 Ce 1 12.000 6.651 6.003 0.647 -0.654
37 Ce 1 12.000 6.654 6.006 0.648 -0.660
38 O 2 6.000 2.703 2.956 -0.253 0.341
39 O 2 6.000 2.745 2.925 -0.180 0.329
40 O 2 6.000 2.769 2.905 -0.136 0.326
41 O 2 6.000 2.733 2.973 -0.240 0.294
42 O 2 6.000 2.787 2.893 -0.106 0.320
43 O 2 6.000 2.706 2.953 -0.247 0.341
44 O 2 6.000 2.662 3.000 -0.338 0.338
45 O 2 6.000 2.673 3.000 -0.327 0.327
46 Ce 1 12.000 5.973 6.657 -0.684 -0.630
47 Ce 1 12.000 6.660 5.972 0.688 -0.632
48 Ce 1 12.000 6.732 5.877 0.856 -0.609
49 Ce 1 12.000 6.739 5.941 0.798 -0.680
50 O 2 6.000 2.631 3.030 -0.399 0.339
51 O 2 6.000 2.673 2.997 -0.324 0.329
52 O 2 6.000 2.641 3.022 -0.381 0.336
53 O 2 6.000 2.655 3.009 -0.354 0.336
54 O 2 6.000 2.664 3.011 -0.347 0.326
55 O 2 6.000 2.665 3.005 -0.340 0.330
56 O 2 6.000 2.745 2.928 -0.183 0.328
57 O 2 6.000 2.667 3.006 -0.339 0.327
58 Ce 1 12.000 6.661 5.995 0.666 -0.656
59 Ce 1 12.000 6.658 5.991 0.666 -0.649
60 Ce 1 12.000 6.654 5.992 0.663 -0.646
61 Ce 1 12.000 6.738 5.934 0.803 -0.672
62 O 2 6.000 2.724 2.940 -0.216 0.336
63 O 2 6.000 2.714 2.993 -0.279 0.293
64 O 2 6.000 2.766 2.944 -0.178 0.289
65 O 2 6.000 2.666 3.035 -0.369 0.299
66 O 2 6.000 2.787 2.885 -0.098 0.328
67 O 2 6.000 2.642 3.017 -0.375 0.342
68 O 2 6.000 2.748 2.917 -0.170 0.335
69 Ce 1 12.000 6.714 5.911 0.803 -0.625
70 Ce 1 12.000 6.713 5.908 0.804 -0.621
71 Ce 1 12.000 6.727 5.917 0.810 -0.644
72 Ce 1 12.000 6.670 5.963 0.706 -0.633
73 O 2 6.000 2.638 3.024 -0.386 0.338
74 O 2 6.000 2.712 2.951 -0.240 0.337
75 O 2 6.000 2.677 2.994 -0.317 0.329
76 O 2 6.000 2.734 2.933 -0.199 0.333
77 O 2 6.000 2.698 2.968 -0.269 0.334
78 O 2 6.000 2.673 2.996 -0.323 0.332
79 O 2 6.000 2.747 2.931 -0.184 0.322
80 O 2 6.000 2.758 2.915 -0.157 0.327
81 Ce 1 12.000 6.733 5.940 0.793 -0.674
82 Ce 1 12.000 6.004 6.661 -0.657 -0.665
83 Ce 1 12.000 6.729 5.920 0.810 -0.649
84 Ce 1 12.000 5.992 6.663 -0.671 -0.655
85 O 2 6.000 2.781 2.892 -0.111 0.328
86 O 2 6.000 2.613 3.047 -0.435 0.340
87 O 2 6.000 2.737 2.936 -0.199 0.327
88 O 2 6.000 2.736 2.938 -0.202 0.326
89 O 2 6.000 2.745 2.932 -0.186 0.323
90 O 2 6.000 2.756 2.919 -0.163 0.326
91 O 2 6.000 2.656 3.014 -0.358 0.330
92 O 2 6.000 2.681 2.993 -0.312 0.326
93 Ce 1 12.000 5.987 6.663 -0.676 -0.651
94 Ce 1 12.000 6.652 6.007 0.646 -0.659
95 Ce 1 12.000 6.653 5.995 0.659 -0.648
96 Ce 1 12.000 6.726 5.953 0.773 -0.678
97 O 2 6.000 2.684 2.971 -0.287 0.345
98 O 2 6.000 2.665 3.007 -0.342 0.329
99 O 2 6.000 2.719 2.989 -0.270 0.291
100 O 2 6.000 2.644 3.018 -0.374 0.338
101 O 2 6.000 2.659 3.011 -0.352 0.329
102 O 2 6.000 2.685 2.984 -0.298 0.331
103 O 2 6.000 2.680 2.996 -0.316 0.325
104 O 2 6.000 2.653 3.002 -0.348 0.345
105 Ce 1 12.000 6.661 5.966 0.695 -0.627
106 Ce 1 12.000 6.656 5.992 0.663 -0.648
107 Ce 1 12.000 6.656 6.001 0.655 -0.656
108 Ce 1 12.000 6.730 5.935 0.795 -0.665
109 O 2 6.000 2.750 2.919 -0.169 0.332
110 O 2 6.000 2.633 3.026 -0.393 0.340
111 O 2 6.000 2.705 2.960 -0.255 0.335
112 O 2 6.000 2.648 3.015 -0.366 0.337
113 O 2 6.000 2.669 3.004 -0.336 0.327
114 O 2 6.000 2.767 2.910 -0.143 0.323
115 O 2 6.000 2.680 2.994 -0.314 0.326
116 O 2 6.000 2.731 2.941 -0.211 0.328
117 Ce 1 12.000 6.729 5.938 0.792 -0.667
118 Ce 1 12.000 6.735 5.936 0.799 -0.671
119 Ce 1 12.000 6.659 5.997 0.662 -0.656
120 Ce 1 12.000 6.658 5.993 0.665 -0.652
121 O 2 6.000 2.643 3.021 -0.378 0.336
122 O 2 6.000 2.651 3.016 -0.365 0.333
123 O 2 6.000 2.681 2.991 -0.310 0.328
124 O 2 6.000 2.668 3.001 -0.333 0.331
125 O 2 6.000 2.668 3.000 -0.332 0.332
126 O 2 6.000 2.664 3.007 -0.344 0.329
127 O 2 6.000 2.673 3.000 -0.327 0.327
128 O 2 6.000 2.643 3.022 -0.378 0.335
129 Ce 1 12.000 6.653 6.008 0.645 -0.660
130 Ce 1 12.000 6.658 5.996 0.662 -0.655
131 Ce 1 12.000 6.658 5.999 0.659 -0.657
132 Ce 1 12.000 6.726 5.947 0.779 -0.673
133 O 2 6.000 2.663 3.011 -0.348 0.326
134 O 2 6.000 2.673 3.003 -0.329 0.324
135 O 2 6.000 2.656 3.014 -0.358 0.329
136 O 2 6.000 2.642 3.018 -0.377 0.340
137 O 2 6.000 2.659 3.004 -0.345 0.338
138 O 2 6.000 2.630 3.035 -0.404 0.335
139 O 2 6.000 2.649 3.016 -0.368 0.335
140 O 2 6.000 2.629 3.031 -0.402 0.340
141 Ce 1 12.000 6.655 6.005 0.650 -0.659
142 Ce 1 12.000 6.731 5.945 0.786 -0.676
143 Ce 1 12.000 6.731 5.943 0.788 -0.674
144 Ce 1 12.000 6.658 5.974 0.684 -0.632
145 O 2 6.000 2.760 2.911 -0.150 0.329
146 O 2 6.000 2.762 2.913 -0.151 0.325
147 O 2 6.000 2.612 3.046 -0.434 0.343
148 O 2 6.000 2.637 3.027 -0.390 0.336
149 O 2 6.000 2.641 3.020 -0.379 0.339
150 O 2 6.000 2.648 3.019 -0.370 0.333
151 O 2 6.000 2.761 2.905 -0.144 0.333
152 O 2 6.000 2.747 2.928 -0.181 0.326
153 Ce 1 12.000 6.732 5.949 0.783 -0.681
154 Ce 1 12.000 6.734 5.939 0.795 -0.673
155 Ce 1 12.000 6.651 5.986 0.665 -0.637
156 Ce 1 12.000 6.729 5.949 0.780 -0.678
157 O 2 6.000 2.645 3.015 -0.369 0.340
158 O 2 6.000 2.739 2.936 -0.197 0.326
159 O 2 6.000 2.677 2.993 -0.316 0.330
160 O 2 6.000 2.729 2.943 -0.214 0.328
161 O 2 6.000 2.690 2.973 -0.284 0.337
162 O 2 6.000 2.661 3.009 -0.347 0.330
163 O 2 6.000 2.757 2.915 -0.157 0.328
164 O 2 6.000 2.658 3.014 -0.356 0.328
165 Ce 1 12.000 6.657 6.000 0.657 -0.657
166 Ce 1 12.000 5.997 6.660 -0.662 -0.657
167 Ce 1 12.000 6.649 6.009 0.639 -0.658
168 Ce 1 12.000 6.734 5.939 0.795 -0.674
169 O 2 6.000 2.707 2.959 -0.252 0.334
170 O 2 6.000 2.707 3.000 -0.293 0.292
171 O 2 6.000 2.658 3.014 -0.356 0.328
172 O 2 6.000 2.683 2.989 -0.306 0.328
173 O 2 6.000 2.649 3.022 -0.373 0.330
174 O 2 6.000 2.651 3.008 -0.357 0.340
175 O 2 6.000 2.678 2.988 -0.310 0.333
176 O 2 6.000 2.633 3.018 -0.386 0.349
177 Ce 1 12.000 6.658 6.008 0.650 -0.666
178 Ce 1 12.000 6.668 5.954 0.714 -0.622
179 Ce 1 12.000 6.658 5.999 0.659 -0.657
180 Ce 1 12.000 6.700 5.926 0.774 -0.625
181 O 2 6.000 2.675 2.981 -0.306 0.344
182 O 2 6.000 2.750 2.922 -0.172 0.329
183 O 2 6.000 2.651 3.012 -0.360 0.337
184 O 2 6.000 2.734 2.933 -0.199 0.333
185 O 2 6.000 2.748 2.925 -0.176 0.327
186 O 2 6.000 2.674 2.999 -0.325 0.327
187 O 2 6.000 2.754 2.918 -0.164 0.329
188 O 2 6.000 2.624 3.035 -0.411 0.341
189 Ce 1 12.000 6.732 5.941 0.791 -0.673
190 Ce 1 12.000 5.998 6.658 -0.660 -0.656
191 Ce 1 12.000 6.646 6.008 0.638 -0.654
192 Ce 1 12.000 6.734 5.926 0.808 -0.660
193 O 2 6.000 2.836 2.842 -0.006 0.322
194 O 2 6.000 2.748 2.927 -0.179 0.325
195 O 2 6.000 2.751 2.924 -0.173 0.325
196 O 2 6.000 2.677 2.992 -0.315 0.331
197 O 2 6.000 2.657 3.007 -0.350 0.336
198 O 2 6.000 2.757 2.917 -0.160 0.327
199 O 2 6.000 2.741 2.933 -0.192 0.327
200 O 2 6.000 2.830 2.845 -0.015 0.325
201 Ce 1 12.000 6.666 5.985 0.681 -0.650
202 Ce 1 12.000 6.668 5.985 0.683 -0.653
203 Ce 1 12.000 6.655 5.998 0.657 -0.654
204 Ce 1 12.000 6.670 5.955 0.715 -0.625
205 O 2 6.000 2.684 2.985 -0.301 0.332
206 O 2 6.000 2.670 3.000 -0.330 0.331
207 O 2 6.000 2.755 2.921 -0.166 0.324
208 O 2 6.000 2.762 2.912 -0.150 0.326
209 O 2 6.000 2.746 2.924 -0.178 0.331
210 O 2 6.000 2.768 2.910 -0.142 0.321
211 O 2 6.000 2.680 2.993 -0.313 0.327
212 O 2 6.000 2.644 3.013 -0.369 0.343
213 Ce 1 12.000 5.988 6.662 -0.674 -0.650
214 Ce 1 12.000 6.657 6.003 0.654 -0.659
215 Ce 1 12.000 6.655 5.990 0.665 -0.645
216 Ce 1 12.000 6.738 5.923 0.815 -0.662
217 O 2 6.000 2.671 2.999 -0.328 0.329
218 O 2 6.000 2.668 3.001 -0.333 0.331
219 O 2 6.000 2.663 3.003 -0.340 0.334
220 O 2 6.000 2.665 3.006 -0.340 0.329
221 O 2 6.000 2.640 3.023 -0.383 0.337
222 O 2 6.000 2.666 3.002 -0.336 0.331
223 O 2 6.000 2.644 3.017 -0.373 0.338
224 O 2 6.000 2.668 3.001 -0.333 0.331
225 Ce 1 12.000 6.734 5.934 0.800 -0.668
226 Ce 1 12.000 6.647 6.015 0.632 -0.662
227 Ce 1 12.000 6.650 6.008 0.642 -0.658
228 Ce 1 12.000 6.669 5.986 0.683 -0.654
229 O 2 6.000 2.636 3.028 -0.392 0.336
230 O 2 6.000 2.646 3.017 -0.372 0.337
231 O 2 6.000 2.664 3.010 -0.346 0.326
232 O 2 6.000 2.656 3.016 -0.361 0.328
233 O 2 6.000 2.644 3.018 -0.374 0.337
234 O 2 6.000 2.624 3.034 -0.410 0.342
235 O 2 6.000 2.629 3.035 -0.407 0.336
236 O 2 6.000 2.667 3.005 -0.338 0.329
237 Ce 1 12.000 6.652 6.014 0.638 -0.666
238 Ce 1 12.000 6.736 5.944 0.792 -0.680
239 Ce 1 12.000 6.651 6.014 0.636 -0.665
240 Ce 1 12.000 6.732 5.938 0.794 -0.670
241 O 2 6.000 2.641 3.024 -0.384 0.335
242 O 2 6.000 2.664 3.003 -0.339 0.333
243 O 2 6.000 2.737 2.938 -0.201 0.325
244 O 2 6.000 2.763 2.914 -0.151 0.323
245 O 2 6.000 2.721 2.944 -0.222 0.335
246 O 2 6.000 2.732 2.935 -0.203 0.333
247 O 2 6.000 2.677 2.994 -0.317 0.329
248 O 2 6.000 2.654 3.009 -0.355 0.337
249 Ce 1 12.000 5.996 6.661 -0.665 -0.658
250 Ce 1 12.000 6.731 5.940 0.790 -0.671
251 Ce 1 12.000 6.652 6.007 0.646 -0.659
252 Ce 1 12.000 6.731 5.952 0.780 -0.683
253 O 2 6.000 2.676 2.997 -0.321 0.328
254 O 2 6.000 2.677 2.995 -0.318 0.328
255 O 2 6.000 2.641 3.021 -0.381 0.338
256 O 2 6.000 2.670 3.000 -0.330 0.330
257 O 2 6.000 2.764 2.909 -0.145 0.328
258 O 2 6.000 2.643 3.019 -0.377 0.338
259 O 2 6.000 2.632 3.032 -0.401 0.336
260 O 2 6.000 2.667 3.003 -0.336 0.330
261 Ce 1 12.000 6.654 5.999 0.655 -0.653
262 Ce 1 12.000 6.660 5.999 0.661 -0.659
263 Ce 1 12.000 6.729 5.941 0.789 -0.670
264 Ce 1 12.000 6.736 5.938 0.797 -0.674
265 O 2 6.000 2.647 3.018 -0.371 0.336
266 O 2 6.000 2.673 2.999 -0.326 0.327
267 O 2 6.000 2.645 3.021 -0.376 0.334
268 O 2 6.000 2.734 2.938 -0.204 0.328
269 O 2 6.000 2.681 2.987 -0.306 0.332
270 O 2 6.000 2.645 3.020 -0.375 0.335
271 O 2 6.000 2.649 3.014 -0.366 0.337
272 O 2 6.000 2.669 3.003 -0.334 0.329
273 Ce 1 12.000 6.650 6.005 0.645 -0.655
274 Ce 1 12.000 6.662 5.994 0.668 -0.656
275 Ce 1 12.000 6.732 5.939 0.793 -0.671
276 Ce 1 12.000 6.728 5.948 0.780 -0.675
277 O 2 6.000 2.637 3.026 -0.388 0.337
278 O 2 6.000 2.630 3.036 -0.405 0.334
279 O 2 6.000 2.667 3.005 -0.338 0.328
280 O 2 6.000 2.661 3.007 -0.346 0.332
281 O 2 6.000 2.693 2.987 -0.294 0.321
282 O 2 6.000 2.655 3.015 -0.360 0.330
283 O 2 6.000 2.669 3.004 -0.335 0.327
284 O 2 6.000 2.630 3.035 -0.405 0.336
285 Ce 1 12.000 6.654 5.985 0.669 -0.638
286 Ce 1 12.000 6.658 5.997 0.661 -0.655
287 Ce 1 12.000 6.658 5.997 0.661 -0.654
288 Ce 1 12.000 6.733 5.944 0.788 -0.677
289 O 2 6.000 2.632 3.029 -0.397 0.339
290 O 2 6.000 2.671 3.000 -0.329 0.329
291 O 2 6.000 2.736 2.937 -0.201 0.327
292 O 2 6.000 2.632 3.029 -0.397 0.339
293 O 2 6.000 2.676 2.995 -0.319 0.329
294 O 2 6.000 2.668 3.006 -0.337 0.326
295 O 2 6.000 2.641 3.023 -0.382 0.337
296 O 2 6.000 2.657 3.016 -0.359 0.326
297 Ce 1 12.000 6.674 5.982 0.692 -0.656
298 Ce 1 12.000 6.659 6.000 0.659 -0.658
299 Ce 1 12.000 6.662 5.996 0.665 -0.658
300 Ce 1 12.000 6.732 5.948 0.784 -0.679
301 O 2 6.000 2.642 3.023 -0.381 0.334
302 O 2 6.000 2.664 3.004 -0.340 0.332
303 O 2 6.000 2.639 3.021 -0.382 0.340
304 O 2 6.000 2.671 3.004 -0.333 0.325
305 O 2 6.000 2.645 3.023 -0.377 0.332
306 O 2 6.000 2.699 2.968 -0.269 0.333
307 O 2 6.000 2.666 3.004 -0.338 0.330
308 O 2 6.000 2.665 3.006 -0.341 0.329
309 Ce 1 12.000 6.731 5.945 0.787 -0.676
310 Ce 1 12.000 6.729 5.939 0.790 -0.668
311 Ce 1 12.000 6.665 5.992 0.673 -0.656
312 Ce 1 12.000 6.731 5.930 0.800 -0.661
313 O 2 6.000 2.700 2.965 -0.265 0.336
314 O 2 6.000 2.749 2.926 -0.176 0.325
315 O 2 6.000 2.677 2.998 -0.321 0.326
316 O 2 6.000 2.664 3.001 -0.337 0.335
317 O 2 6.000 2.646 3.013 -0.367 0.340
318 O 2 6.000 2.667 3.005 -0.338 0.328
319 O 2 6.000 2.747 2.924 -0.178 0.329
320 O 2 6.000 2.749 2.926 -0.176 0.325
321 Ce 1 12.000 6.732 5.938 0.794 -0.670
322 Ce 1 12.000 6.658 5.993 0.665 -0.651
323 Ce 1 12.000 6.650 6.012 0.638 -0.662
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7650.169746906620276
-------- Informations at step = 16 ------------
Optimization Method = BFGS
Total Energy = -7650.1697469066
Internal Pressure [bar] = 178.7646705756
Real energy change = -0.0022892770
Predicted change in energy = -0.0005573924
Scaling factor = 0.0000000000
Step size = 0.0243798980
Trust radius = 1.8897261329
Decrease in energy = NO
Used time = 342.842
Convergence check :
Max. step size = 0.0243798980
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0028244779
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0041273611
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0007041291
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 177.7514205756
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 17
--------------------------
CELL| Volume [angstrom^3]: 4781.507243
CELL| Vector a [angstrom]: 16.842 0.000 0.000 |a| = 16.842021
CELL| Vector b [angstrom]: -0.011 16.837 0.000 |b| = 16.837502
CELL| Vector c [angstrom]: 0.039 0.032 16.861 |c| = 16.861452
CELL| Angle (b,c), alpha [degree]: 89.891974
CELL| Angle (a,c), beta [degree]: 89.868416
CELL| Angle (a,b), gamma [degree]: 90.037231
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 1948542 cutoff [a.u.] 250.00
count for grid 2: 1173577 cutoff [a.u.] 83.33
count for grid 3: 897814 cutoff [a.u.] 27.78
count for grid 4: 573913 cutoff [a.u.] 9.26
total gridlevel count : 4593846
PW_GRID| Information for grid number 69
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.2334E-02 Volume (a.u.^3) 32267.2107
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144000 144000
PW_GRID| G-Rays 600.0 600 600
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 70
PW_GRID| Number of the reference grid 69
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1311E-01 Volume (a.u.^3) 32267.2107
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 71
PW_GRID| Number of the reference grid 69
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -37 37 Points: 75
PW_GRID| Bounds 2 -37 37 Points: 75
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.7649E-01 Volume (a.u.^3) 32267.2107
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4394.5 4500 4275
PW_GRID| G-Rays 58.6 60 57
PW_GRID| Real Space Points 4394.5 5250 4050
PW_GRID| Information for grid number 72
PW_GRID| Number of the reference grid 69
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.3541 Volume (a.u.^3) 32267.2107
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 949.2 1080 855
PW_GRID| G-Rays 21.1 24 19
PW_GRID| Real Space Points 949.2 1080 675
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 69
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 35
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 35
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 35
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 130.0 130 130
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 110.0 110 110
RS_GRID| Information for grid number 70
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 32
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 32
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 32
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 97.8 98 97
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 86.5 87 86
RS_GRID| Information for grid number 71
RS_GRID| Bounds 1 -37 37 Points: 75
RS_GRID| Bounds 2 -37 37 Points: 75
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 72
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1294
Number of occupied orbitals: 1294
Number of molecular orbitals: 1294
Spin 2
Number of electrons: 1292
Number of occupied orbitals: 1292
Number of molecular orbitals: 1292
Number of orbital functions: 7331
Number of independent orbital functions: 7331
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 15.2 0.00017848 -7650.1197651131 -7.65E+03
2 OT DIIS 0.80E-01 25.7 0.00006543 -7650.1515316578 -3.18E-02
3 OT DIIS 0.80E-01 25.7 0.00003170 -7650.1575582681 -6.03E-03
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