[CP2K-user] [CP2K:17003] Re: SCF Run Not Converged for CELL_OPT of Cu2O
Faye Guo
uriveru at gmail.com
Thu May 19 12:20:08 UTC 2022
Dear all
The problem has been solved, the Diagonalisation rather than OT would
converge the scf cycle and CEL-OPT.
However, a new one occurred in the following GEO-OPT which could hardly
converge with an increasing total force and DFT+U energy. I've attached the
input and output and I would really appreciate the suggestions.
Thanks in advance.
Bests
Chelsea
在2022年5月10日星期二 UTC+8 10:23:59<Faye Guo> 写道：
> Dear Marcella
>
> Thank you very much for your help. I've watched some of your lectures on
> youtube which are of great help to me as a very beginner in cp2k and
> computaional method.
>
> As to my case:
> 1. Smaller U-J value from 5-6.8 still failed to converge the scf cycle
> 2. I'm confused about whether DFT+U method is right for Cu2O optimization
> as the magnetic moment is only about 0.012uB( data from material project).
> And I do read some papers discussing Cu2O modeling without +U information
> 3. I've tried the DIIS minimizer method which did converge the scf cycle
> but brought about an abnormal GEO-optimization result. I guess this might
> related to that DIIS method is likely to give an unstable solution
> I'll try the other options to see if there's anyone could make it.
>
> I've uploaded the input and output files for both DIIS and CG methods and
> I really appreciated your help.
>
> Bests
> Chelsea
> 在2022年5月9日星期一 UTC+8 16:38:08<Marcella Iannuzzi> 写道：
>
>> Dear Chelsea
>>
>> Some things that you can try are:
>> -use diagonalisation instead of OT
>> - use tighter EPS_DEFAULT
>> - higher PW-cutoff
>> - change the U_MINUS_J value
>>
>> Without having the output it is hard to guess what is going on.
>>
>> Regards
>> Marcella
>>
>> On Sunday, May 8, 2022 at 5:16:12 PM UTC+2 uri... at gmail.com wrote:
>>
>>> Dear All,
>>>
>>> I've been trying to perform a CELL_OPT for Cu2O but the calculation
>>> sadly cannot converge the SCF cycles.
>>>
>>> I tried all possible OT preconditioners with CG as minimizer by cp2k
>>> 6.1 edition which all failed and spin contamination even occurred under
>>> full_all condition.
>>>
>>> I also tried the increase of max_scf from 100 to 400 as well as the
>>> energy gap from 1*10-4 to 1*10-2, yet neither of them worked.
>>>
>>> So I'm wondering if any else had these issues and found ways to overcome
>>> them? And the input file is attached as follows.
>>>
>>> Any help would be much appreciated. Thanks in advance.
>>> Bests
>>>
>>> Chelsea
>>>
>>
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DBCSR| CPU Multiplication driver SMM
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 2022-05-19 08:03:08.570
***** ** *** *** ** PROGRAM STARTED ON c10r1n14
** **** ****** PROGRAM STARTED BY zdhg08
***** ** ** ** ** PROGRAM PROCESS ID 94983
**** ** ******* ** PROGRAM STARTED IN /public/home/zdhg08/cp2k/GEO/Cu2O-DIA
G
CP2K| version string: CP2K version 9.1
CP2K| source code revision number: git:d8d7100
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack cosma smm_dnn s
CP2K| mm plumed2 spglib libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Feb 10 11:30:59 CST 2022
CP2K| Program compiled on login07
CP2K| Program compiled for local
CP2K| Data directory path /public/software/luyh_install/package/cp2k/data
CP2K| Input file name Cu2O-1.restart
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /public/home/zdhg08/CP2K_basis/BASIS_MOL
GLOBAL| Potential file name /public/home/zdhg08/CP2K_basis/GTH_POTEN
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name Cu2O
GLOBAL| Run type GEO_OPT
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library COSMA
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| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Hygon C86 7185 32-core Processor
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 261684452 261684448 261684452 261684450
MEMORY| MemFree 237127728 226492736 239216412 234635678
MEMORY| Buffers 492692 28832 492692 247243
MEMORY| Cached 5401048 1216880 11170564 5290318
MEMORY| Slab 1253248 1121688 1942972 1488895
MEMORY| SReclaimable 475896 163736 718692 438790
MEMORY| MemLikelyFree 243497364 237115284 243497364 240612029
*** 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]: 5137.965935
CELL_TOP| Vector a [angstrom 17.896 0.000 0.000 |a| = 17.896122
CELL_TOP| Vector b [angstrom 8.948 15.498 0.000 |b| = 17.896024
CELL_TOP| Vector c [angstrom 0.000 0.000 18.524 |c| = 18.524422
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]: 60.000100
CELL_TOP| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 5137.965935
CELL| Vector a [angstrom]: 17.896 0.000 0.000 |a| = 17.896122
CELL| Vector b [angstrom]: 8.948 15.498 0.000 |b| = 17.896024
CELL| Vector c [angstrom]: 0.000 0.000 18.524 |c| = 18.524422
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 60.000100
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 5137.965935
CELL_REF| Vector a [angstrom 17.896 0.000 0.000 |a| = 17.896122
CELL_REF| Vector b [angstrom 8.948 15.498 0.000 |b| = 17.896024
CELL_REF| Vector c [angstrom 0.000 0.000 18.524 |c| = 18.524422
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]: 60.000100
CELL_REF| Numerically orthorhombic: NO
*******************************************************************************
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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 1
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
DFT+U| Method MULLIKEN
DFT+U| Check atomic kind information for details
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}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| Zero Damping
vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 1.2170
vdW POTENTIAL| s8 Scaling Factor: 0.7220
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 200.0
QS| Multi grid cutoff [a.u.]: 1) grid level 200.0
QS| 2) grid level 66.7
QS| 3) grid level 22.2
QS| 4) grid level 7.4
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-04
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-10
QS| eps_rho_gspace: 1.0E-08
QS| eps_rho_rspace: 1.0E-08
QS| eps_gvg_rspace: 1.0E-04
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-06
ATOMIC KIND INFORMATION
1. Atomic kind: Cu Number of atoms: 144
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 30
Number of spherical basis functions: 25
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.804051 0.045596
2.947778 -0.139279
1.271621 0.214572
0.517174 0.085605
0.198007 -0.138200
0.061684 -0.053295
1 2 3s 5.804051 0.130403
2.947778 -0.161341
1.271621 -0.101039
0.517174 -0.345250
0.198007 0.499925
0.061684 -0.162382
1 3 3px 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3py 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3pz 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 4 4px 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4py 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4pz 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 5 4dx2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dxy 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dxz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dy2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dyz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dz2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 6 5dx2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dxy 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dxz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dy2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dyz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dz2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 7 5fx3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fx2y 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fx2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxy2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxyz 5.804051 -4.583137
2.947778 3.330483
1.271621 -2.611108
0.517174 -0.604431
0.198007 -0.070608
0.061684 0.006861
1 7 5fxz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fy3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fy2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fyz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fz3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.400
GTH Potential information for GTH-PBE-q11
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: 1.779993
Electronic configuration (s p d ...): 1 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.530000
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.431355 9.693805 -6.470165 1.935952
-6.470165 11.501774 -4.998607
1.935952 -4.998607 3.967521
1 0.561392 2.545473 -0.784636
-0.784636 0.928394
2 0.264555 -12.828614
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 2
U(eff) = (U - J) value in [eV]: 6.800
An initial orbital occupation is requested:
Number of alpha electrons: 4.78
Number of beta electrons: 4.78
Preferred (initial) orbital occupation order (orbital M values): 2
-2
1
-1
0
Threshold value for the SCF convergence criterion: 1.000E-05
Number of initial SCF iterations: 200
A smearing of the orbital occupations will be performed
2. Atomic kind: O Number of atoms: 72
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-q6
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: 216
- Shell sets: 216
- Shells: 1368
- Primitive Cartesian functions: 1224
- Cartesian basis functions: 5328
- Spherical basis functions: 4536
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Cu 29 9.544472 11.021227 6.044512 11.0000 63.5460
2 2 O 8 9.544472 11.021227 4.217821 6.0000 15.9994
3 2 O 8 12.526670 12.743100 6.653779 6.0000 15.9994
4 1 Cu 29 9.544391 9.299199 3.609109 11.0000 63.5460
5 1 Cu 29 5.070469 6.716079 3.609109 11.0000 63.5460
6 1 Cu 29 8.053212 6.716079 3.609109 11.0000 63.5460
7 2 O 8 9.544489 7.577171 3.000397 6.0000 15.9994
8 1 Cu 29 6.561827 9.299199 3.609109 11.0000 63.5460
9 1 Cu 29 6.561729 11.021227 6.044512 11.0000 63.5460
10 1 Cu 29 8.053203 8.438262 6.044512 11.0000 63.5460
11 1 Cu 29 5.070460 8.438262 6.044512 11.0000 63.5460
12 2 O 8 6.561738 9.299044 5.435429 6.0000 15.9994
13 1 Cu 29 21.475274 9.299044 3.609109 11.0000 63.5460
14 1 Cu 29 19.984005 6.716079 3.609109 11.0000 63.5460
15 2 O 8 21.475372 7.577016 3.000397 6.0000 15.9994
16 1 Cu 29 15.509877 9.299199 3.609109 11.0000 63.5460
17 1 Cu 29 17.001262 6.716079 3.609109 11.0000 63.5460
18 1 Cu 29 14.018519 6.716079 3.609109 11.0000 63.5460
19 2 O 8 15.509617 7.577171 3.000212 6.0000 15.9994
20 1 Cu 29 18.492620 9.299199 3.609109 11.0000 63.5460
21 1 Cu 29 18.492522 11.021227 6.044512 11.0000 63.5460
22 1 Cu 29 19.983907 8.438107 6.044512 11.0000 63.5460
23 1 Cu 29 17.001164 8.438107 6.044512 11.0000 63.5460
24 2 O 8 18.492531 9.299044 5.435800 6.0000 15.9994
25 1 Cu 29 21.475265 11.021227 6.044326 11.0000 63.5460
26 2 O 8 21.475176 11.021072 4.217821 6.0000 15.9994
27 2 O 8 24.457642 12.743410 6.653224 6.0000 15.9994
28 1 Cu 29 12.527045 9.299044 3.609109 11.0000 63.5460
29 1 Cu 29 12.527126 11.021072 6.044512 11.0000 63.5460
30 1 Cu 29 14.018600 8.438107 6.044512 11.0000 63.5460
31 1 Cu 29 11.035857 8.438107 6.044512 11.0000 63.5460
32 2 O 8 12.527045 9.299044 5.435800 6.0000 15.9994
33 1 Cu 29 15.509958 11.021227 6.044512 11.0000 63.5460
34 2 O 8 15.509869 11.021072 4.218191 6.0000 15.9994
35 2 O 8 18.492514 12.743410 6.653409 6.0000 15.9994
36 1 Cu 29 11.035865 6.716234 3.609109 11.0000 63.5460
37 2 O 8 9.544579 7.577326 6.653409 6.0000 15.9994
38 1 Cu 29 6.561942 4.133115 3.609109 11.0000 63.5460
39 1 Cu 29 2.087841 1.549996 3.609109 11.0000 63.5460
40 1 Cu 29 5.070584 1.549996 3.609109 11.0000 63.5460
41 2 O 8 6.561683 2.411087 3.000212 6.0000 15.9994
42 1 Cu 29 3.579199 4.133115 3.609109 11.0000 63.5460
43 1 Cu 29 3.579101 5.855143 6.044512 11.0000 63.5460
44 1 Cu 29 5.070486 3.272024 6.044512 11.0000 63.5460
45 1 Cu 29 2.087743 3.272024 6.044512 11.0000 63.5460
46 2 O 8 3.579110 4.132960 5.435800 6.0000 15.9994
47 1 Cu 29 6.561844 5.855143 6.044512 11.0000 63.5460
48 2 O 8 6.561844 5.855453 4.218191 6.0000 15.9994
49 1 Cu 29 18.492556 4.132805 3.609109 11.0000 63.5460
50 1 Cu 29 17.001377 1.549996 3.609109 11.0000 63.5460
51 2 O 8 18.492476 2.410777 3.000212 6.0000 15.9994
52 1 Cu 29 15.509903 4.132960 3.609109 11.0000 63.5460
53 1 Cu 29 15.509894 5.854833 6.044512 11.0000 63.5460
54 1 Cu 29 17.001279 3.272024 6.044512 11.0000 63.5460
55 1 Cu 29 14.018536 3.272024 6.044512 11.0000 63.5460
56 2 O 8 15.509456 4.132805 5.435615 6.0000 15.9994
57 1 Cu 29 18.492548 5.854988 6.044326 11.0000 63.5460
58 2 O 8 18.492637 5.854833 4.217821 6.0000 15.9994
59 2 O 8 21.475372 7.577016 6.653594 6.0000 15.9994
60 1 Cu 29 12.527249 4.133115 3.609109 11.0000 63.5460
61 1 Cu 29 14.018544 1.550151 3.609109 11.0000 63.5460
62 1 Cu 29 11.035891 1.549996 3.609109 11.0000 63.5460
63 2 O 8 12.527079 2.411242 3.000212 6.0000 15.9994
64 1 Cu 29 12.527241 5.854988 6.044512 11.0000 63.5460
65 2 O 8 12.527330 5.855143 4.218191 6.0000 15.9994
66 2 O 8 15.510154 7.576861 6.653224 6.0000 15.9994
67 1 Cu 29 8.053148 1.549996 3.609109 11.0000 63.5460
68 1 Cu 29 9.544506 4.133115 3.609109 11.0000 63.5460
69 1 Cu 29 9.544408 5.855143 6.044512 11.0000 63.5460
70 1 Cu 29 11.035793 3.272024 6.044512 11.0000 63.5460
71 1 Cu 29 8.053229 3.272024 6.044512 11.0000 63.5460
72 2 O 8 9.544685 4.133115 5.435615 6.0000 15.9994
73 1 Cu 29 0.596563 0.688904 6.044512 11.0000 63.5460
74 1 Cu 29 3.579217 0.689059 6.044326 11.0000 63.5460
75 2 O 8 3.579306 0.688904 4.217635 6.0000 15.9994
76 2 O 8 6.561683 2.411087 6.653594 6.0000 15.9994
77 1 Cu 29 15.509920 0.688904 6.044512 11.0000 63.5460
78 2 O 8 15.509831 0.689059 4.217821 6.0000 15.9994
79 2 O 8 18.492565 2.410932 6.653409 6.0000 15.9994
80 1 Cu 29 12.527267 0.689059 6.044512 11.0000 63.5460
81 2 O 8 12.527258 2.411242 6.653409 6.0000 15.9994
82 1 Cu 29 6.561960 0.689059 6.044512 11.0000 63.5460
83 1 Cu 29 9.544524 0.689059 6.044512 11.0000 63.5460
84 2 O 8 9.544345 0.689059 4.218006 6.0000 15.9994
85 1 Cu 29 9.544455 14.465282 3.609109 11.0000 63.5460
86 1 Cu 29 11.035831 13.604346 6.044512 11.0000 63.5460
87 1 Cu 29 8.053267 13.604346 6.044512 11.0000 63.5460
88 2 O 8 9.544724 14.465437 5.435429 6.0000 15.9994
89 1 Cu 29 12.527109 14.465437 3.609109 11.0000 63.5460
90 1 Cu 29 8.053365 11.882318 3.609294 11.0000 63.5460
91 1 Cu 29 11.035929 11.882318 3.609109 11.0000 63.5460
92 2 O 8 12.527475 12.743255 3.000397 6.0000 15.9994
93 1 Cu 29 24.457902 14.465437 3.609109 11.0000 63.5460
94 1 Cu 29 22.966543 11.882318 3.609109 11.0000 63.5460
95 2 O 8 24.457821 12.743410 3.000212 6.0000 15.9994
96 1 Cu 29 18.492595 14.465437 3.609109 11.0000 63.5460
97 1 Cu 29 19.983979 11.882318 3.609109 11.0000 63.5460
98 1 Cu 29 17.001236 11.882318 3.609294 11.0000 63.5460
99 2 O 8 18.492424 12.743255 3.000582 6.0000 15.9994
100 1 Cu 29 21.475338 14.465437 3.609109 11.0000 63.5460
101 1 Cu 29 22.966445 13.604346 6.044512 11.0000 63.5460
102 1 Cu 29 19.983881 13.604346 6.044512 11.0000 63.5460
103 2 O 8 21.475159 14.465437 5.435429 6.0000 15.9994
104 1 Cu 29 14.018761 11.882163 3.609294 11.0000 63.5460
105 1 Cu 29 15.509941 14.465282 3.609109 11.0000 63.5460
106 1 Cu 29 17.001138 13.604346 6.044512 11.0000 63.5460
107 1 Cu 29 14.018305 13.604191 6.044512 11.0000 63.5460
108 2 O 8 15.509852 14.465437 5.435800 6.0000 15.9994
109 1 Cu 29 9.610793 12.825878 8.465147 11.0000 63.5460
110 1 Cu 29 11.056820 10.184702 8.454113 11.0000 63.5460
111 1 Cu 29 8.063294 10.138467 8.473396 11.0000 63.5460
112 2 O 8 9.540406 11.063453 7.864309 6.0000 15.9994
113 1 Cu 29 12.461851 12.788491 8.498614 11.0000 63.5460
114 1 Cu 29 12.586539 14.601548 10.569582 11.0000 63.5460
115 1 Cu 29 14.152045 11.823229 10.476864 11.0000 63.5460
116 1 Cu 29 10.952756 11.807315 10.577675 11.0000 63.5460
117 2 O 8 12.539807 12.762329 10.341490 6.0000 15.9994
118 1 Cu 29 14.917786 13.957774 10.862540 11.0000 63.5460
119 2 O 8 15.510010 14.507962 9.182298 6.0000 15.9994
120 1 Cu 29 8.164342 11.788850 10.477784 11.0000 63.5460
121 1 Cu 29 8.840281 13.982330 10.833370 11.0000 63.5460
122 2 O 8 9.563475 14.521210 9.229136 6.0000 15.9994
123 1 Cu 29 21.512908 12.812460 8.466683 11.0000 63.5460
124 1 Cu 29 22.946833 10.122890 8.446804 11.0000 63.5460
125 1 Cu 29 19.992993 10.142381 8.474209 11.0000 63.5460
126 2 O 8 21.473974 11.064780 7.854302 6.0000 15.9994
127 1 Cu 29 24.472572 12.751014 8.497962 11.0000 63.5460
128 1 Cu 29 24.442369 14.610179 10.594528 11.0000 63.5460
129 1 Cu 29 22.877980 11.817185 10.568038 11.0000 63.5460
130 2 O 8 24.466796 12.769662 10.344368 6.0000 15.9994
131 1 Cu 29 15.715332 12.801930 8.482934 11.0000 63.5460
132 1 Cu 29 16.979461 10.076612 8.420825 11.0000 63.5460
133 1 Cu 29 14.024961 10.140040 8.460695 11.0000 63.5460
134 2 O 8 15.514041 11.063910 7.865517 6.0000 15.9994
135 1 Cu 29 18.539514 12.811929 8.502834 11.0000 63.5460
136 1 Cu 29 18.525616 14.585691 10.612082 11.0000 63.5460
137 1 Cu 29 20.133091 11.835612 10.481797 11.0000 63.5460
138 1 Cu 29 16.915092 11.806311 10.584640 11.0000 63.5460
139 2 O 8 18.509739 12.751764 10.357126 6.0000 15.9994
140 1 Cu 29 20.729562 14.161630 10.855243 11.0000 63.5460
141 2 O 8 21.472054 14.520518 9.183015 6.0000 15.9994
142 1 Cu 29 9.518932 7.670207 8.496300 11.0000 63.5460
143 1 Cu 29 9.619607 9.433407 10.574264 11.0000 63.5460
144 1 Cu 29 11.206013 6.768927 10.489706 11.0000 63.5460
145 1 Cu 29 7.963550 6.651489 10.555342 11.0000 63.5460
146 2 O 8 9.543944 7.607403 10.328535 6.0000 15.9994
147 1 Cu 29 12.167647 8.957548 10.960781 11.0000 63.5460
148 2 O 8 12.530128 9.335540 9.184917 6.0000 15.9994
149 2 O 8 15.492215 11.045698 11.460579 6.0000 15.9994
150 1 Cu 29 6.608678 7.655163 8.459898 11.0000 63.5460
151 1 Cu 29 8.034733 4.953789 8.461019 11.0000 63.5460
152 1 Cu 29 5.080159 4.977759 8.466463 11.0000 63.5460
153 2 O 8 6.566561 5.904873 7.858813 6.0000 15.9994
154 1 Cu 29 5.923367 8.794273 10.827173 11.0000 63.5460
155 2 O 8 6.567167 9.370457 9.187880 6.0000 15.9994
156 2 O 8 9.528050 11.044680 11.439495 6.0000 15.9994
157 1 Cu 29 5.163413 6.568705 10.482822 11.0000 63.5460
158 1 Cu 29 18.699929 7.625652 8.493636 11.0000 63.5460
159 1 Cu 29 19.947217 4.914918 8.452235 11.0000 63.5460
160 1 Cu 29 17.003154 4.971749 8.479713 11.0000 63.5460
161 2 O 8 18.482828 5.887564 7.857067 6.0000 15.9994
162 1 Cu 29 21.495553 7.628119 8.495468 11.0000 63.5460
163 1 Cu 29 21.504584 9.432789 10.613736 11.0000 63.5460
164 1 Cu 29 19.912704 6.646059 10.583081 11.0000 63.5460
165 2 O 8 21.507160 7.593912 10.342051 6.0000 15.9994
166 1 Cu 29 12.581390 7.627626 8.472936 11.0000 63.5460
167 1 Cu 29 14.062642 5.020218 8.448087 11.0000 63.5460
168 1 Cu 29 11.035447 4.965534 8.476529 11.0000 63.5460
169 2 O 8 12.528366 5.872296 7.865406 6.0000 15.9994
170 1 Cu 29 15.429175 7.563611 8.495169 11.0000 63.5460
171 1 Cu 29 15.519381 9.433076 10.604812 11.0000 63.5460
172 1 Cu 29 17.206118 6.779392 10.478809 11.0000 63.5460
173 1 Cu 29 13.908876 6.695728 10.573147 11.0000 63.5460
174 2 O 8 15.519079 7.601450 10.332064 6.0000 15.9994
175 1 Cu 29 17.741155 9.113250 10.865574 11.0000 63.5460
176 2 O 8 18.489195 9.336909 9.180732 6.0000 15.9994
177 2 O 8 21.466215 11.045708 11.458522 6.0000 15.9994
178 1 Cu 29 8.834901 3.655024 10.833909 11.0000 63.5460
179 2 O 8 9.550268 4.200776 9.222126 6.0000 15.9994
180 2 O 8 12.503958 5.881758 11.438332 6.0000 15.9994
181 1 Cu 29 3.780742 2.458792 8.489832 11.0000 63.5460
182 2 O 8 3.570307 0.718940 7.858673 6.0000 15.9994
183 1 Cu 29 6.597261 2.482652 8.501032 11.0000 63.5460
184 1 Cu 29 6.571031 4.266157 10.605208 11.0000 63.5460
185 1 Cu 29 8.171664 1.417443 10.470648 11.0000 63.5460
186 1 Cu 29 4.982388 1.503846 10.579029 11.0000 63.5460
187 2 O 8 6.590016 2.428596 10.354856 6.0000 15.9994
188 2 O 8 6.550984 5.880401 11.469166 6.0000 15.9994
189 1 Cu 29 2.272784 1.570312 10.479876 11.0000 63.5460
190 1 Cu 29 3.078428 3.769335 10.938830 11.0000 63.5460
191 2 O 8 3.578063 4.169655 9.177430 6.0000 15.9994
192 1 Cu 29 15.591836 2.490963 8.466797 11.0000 63.5460
193 2 O 8 15.519129 0.724052 7.866574 6.0000 15.9994
194 1 Cu 29 18.399777 2.399111 8.493925 11.0000 63.5460
195 1 Cu 29 18.630543 4.261545 10.587807 11.0000 63.5460
196 1 Cu 29 16.912352 1.508032 10.567788 11.0000 63.5460
197 2 O 8 18.520204 2.430816 10.322050 6.0000 15.9994
198 1 Cu 29 12.491202 2.505181 8.500641 11.0000 63.5460
199 1 Cu 29 12.503888 4.261937 10.590731 11.0000 63.5460
200 1 Cu 29 14.090734 1.372857 10.467271 11.0000 63.5460
201 1 Cu 29 10.957268 1.455143 10.580336 11.0000 63.5460
202 2 O 8 12.539050 2.427735 10.350932 6.0000 15.9994
203 1 Cu 29 14.777878 3.595117 10.811655 11.0000 63.5460
204 2 O 8 15.524465 4.182200 9.232951 6.0000 15.9994
205 2 O 8 18.481689 5.879109 11.418270 6.0000 15.9994
206 1 Cu 29 9.595011 2.498842 8.456124 11.0000 63.5460
207 2 O 8 9.543300 0.746244 7.863752 6.0000 15.9994
208 1 Cu 29 13.993004 15.266510 8.454957 11.0000 63.5460
209 1 Cu 29 11.036943 15.304822 8.477152 11.0000 63.5460
210 1 Cu 29 26.001072 15.366620 8.435362 11.0000 63.5460
211 1 Cu 29 22.977673 15.303479 8.468048 11.0000 63.5460
212 1 Cu 29 19.960043 15.282373 8.436593 11.0000 63.5460
213 1 Cu 29 17.008706 15.308920 8.466949 11.0000 63.5460
214 2 O 8 9.536723 0.699006 11.464816 6.0000 15.9994
215 2 O 8 3.566669 0.706622 11.444934 6.0000 15.9994
216 2 O 8 15.495653 0.714770 11.441086 6.0000 15.9994
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
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.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -108 107 Points: 216
PW_GRID| Bounds 3 -112 112 Points: 225
PW_GRID| Volume element (a.u.^3) 0.3303E-02 Volume (a.u.^3) 34672.7132
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 109350.0 109512 109296
PW_GRID| G-Rays 506.2 507 506
PW_GRID| Real Space Points 109350.0 145800 97200
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.] 66.7
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 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.1644E-01 Volume (a.u.^3) 34672.7132
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 21972.7 22375 21375
PW_GRID| G-Rays 175.8 179 171
PW_GRID| Real Space Points 21972.7 33750 16875
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.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.8918E-01 Volume (a.u.^3) 34672.7132
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4050.0 4176 3960
PW_GRID| G-Rays 56.2 58 55
PW_GRID| Real Space Points 4050.0 4050 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.] 7.4
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) 0.3805 Volume (a.u.^3) 34672.7132
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 -108 107 Points: 216
RS_GRID| Bounds 2 -108 107 Points: 216
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 37
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 37
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 37
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 128.0 128 128
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 128.0 128 128
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 111.5 112 111
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 -67 67 Points: 135
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 99.2 100 99
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 99.2 100 99
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 90.5 91 90
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
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
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.189
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.10E+00 9.1 0.00352371 -8065.6137558648 -8.07E+03
2 Broy./Diag. 0.10E+00 11.0 0.00046373 -8065.7670344821 -1.53E-01
3 Broy./Diag. 0.10E+00 10.7 0.00157805 -8065.6982907442 6.87E-02
4 Broy./Diag. 0.10E+00 11.5 0.00020377 -8065.6083717919 8.99E-02
5 Broy./Diag. 0.10E+00 10.8 0.00034904 -8065.5942996547 1.41E-02
6 Broy./Diag. 0.10E+00 10.8 0.00009391 -8065.5863585011 7.94E-03
7 Broy./Diag. 0.10E+00 10.4 0.00013467 -8065.6030854421 -1.67E-02
8 Broy./Diag. 0.10E+00 10.9 0.00003847 -8065.6154208508 -1.23E-02
9 Broy./Diag. 0.10E+00 10.5 0.00002531 -8065.6122975492 3.12E-03
10 Broy./Diag. 0.10E+00 10.6 0.00002299 -8065.6087271350 3.57E-03
11 Broy./Diag. 0.10E+00 11.0 0.00001263 -8065.6065507992 2.18E-03
12 Broy./Diag. 0.10E+00 10.6 0.00001221 -8065.6062440218 3.07E-04
13 Broy./Diag. 0.10E+00 11.1 0.00000468 -8065.6077817357 -1.54E-03
14 Broy./Diag. 0.10E+00 11.4 0.00000488 -8065.6083499210 -5.68E-04
15 Broy./Diag. 0.10E+00 11.1 0.00000240 -8065.6083593365 -9.42E-06
16 Broy./Diag. 0.10E+00 11.3 0.00000495 -8065.6083544686 4.87E-06
17 Broy./Diag. 0.10E+00 11.1 0.00000093 -8065.6083208005 3.37E-05
*** SCF run converged in 17 steps ***
Electronic density on regular grids: -2015.9997262834 0.0002737166
Core density on regular grids: 2015.9999819643 -0.0000180357
Total charge density on r-space grids: 0.0002556809
Total charge density g-space grids: 0.0002556809
Overlap energy of the core charge distribution: 0.00001605118864
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.71523829413763
Hartree energy: 1542.57802408631483
Exchange-correlation energy: -1374.68425682799716
Dispersion energy: -1.52942966757310
DFT+U energy: 11.19834009857612
Total energy: -8065.60832080054115
Integrated absolute spin density : 0.0000266349
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.373912 5.373912 0.252176 0.000000
2 O 2 3.240087 3.240087 -0.480173 -0.000000
3 O 2 3.236104 3.236104 -0.472207 0.000000
4 Cu 1 5.413147 5.413147 0.173705 0.000000
5 Cu 1 5.412756 5.412756 0.174489 0.000000
6 Cu 1 5.412786 5.412786 0.174428 0.000000
7 O 2 3.242346 3.242346 -0.484692 -0.000000
8 Cu 1 5.293072 5.293072 0.413855 0.000000
9 Cu 1 5.382088 5.382088 0.235824 0.000000
10 Cu 1 5.384417 5.384417 0.231165 -0.000000
11 Cu 1 5.384255 5.384255 0.231490 -0.000000
12 O 2 3.236087 3.236087 -0.472173 -0.000000
13 Cu 1 5.413060 5.413060 0.173880 0.000000
14 Cu 1 5.412905 5.412905 0.174190 0.000000
15 O 2 3.242353 3.242354 -0.484707 -0.000000
16 Cu 1 5.412946 5.412946 0.174107 0.000000
17 Cu 1 5.412913 5.412913 0.174174 0.000000
18 Cu 1 5.412967 5.412967 0.174066 0.000000
19 O 2 3.242411 3.242411 -0.484822 -0.000000
20 Cu 1 5.293064 5.293064 0.413872 -0.000000
21 Cu 1 5.382549 5.382549 0.234902 0.000000
22 Cu 1 5.384758 5.384758 0.230483 -0.000000
23 Cu 1 5.382938 5.382938 0.234124 0.000000
24 O 2 3.236269 3.236269 -0.472538 -0.000000
25 Cu 1 5.374867 5.374867 0.250267 -0.000000
26 O 2 3.240362 3.240362 -0.480724 -0.000000
27 O 2 3.236645 3.236645 -0.473291 -0.000000
28 Cu 1 5.292881 5.292881 0.414238 -0.000000
29 Cu 1 5.383260 5.383260 0.233481 -0.000000
30 Cu 1 5.385833 5.385833 0.228335 -0.000000
31 Cu 1 5.383602 5.383603 0.232795 -0.000000
32 O 2 3.236044 3.236044 -0.472088 0.000000
33 Cu 1 5.372519 5.372519 0.254962 0.000000
34 O 2 3.240155 3.240155 -0.480310 -0.000000
35 O 2 3.235129 3.235129 -0.470257 0.000000
36 Cu 1 5.412925 5.412925 0.174150 0.000000
37 O 2 3.236653 3.236653 -0.473306 0.000000
38 Cu 1 5.413097 5.413097 0.173806 0.000000
39 Cu 1 5.412875 5.412875 0.174249 0.000000
40 Cu 1 5.412951 5.412951 0.174098 0.000000
41 O 2 3.242354 3.242354 -0.484708 -0.000000
42 Cu 1 5.293079 5.293079 0.413842 -0.000000
43 Cu 1 5.382759 5.382759 0.234481 0.000000
44 Cu 1 5.385370 5.385370 0.229259 -0.000000
45 Cu 1 5.382226 5.382226 0.235549 -0.000000
46 O 2 3.236392 3.236392 -0.472785 0.000000
47 Cu 1 5.374406 5.374406 0.251187 -0.000000
48 O 2 3.240287 3.240287 -0.480575 -0.000000
49 Cu 1 5.412851 5.412851 0.174298 0.000000
50 Cu 1 5.412861 5.412861 0.174278 0.000000
51 O 2 3.242378 3.242378 -0.484755 -0.000000
52 Cu 1 5.293118 5.293118 0.413763 0.000000
53 Cu 1 5.382660 5.382660 0.234680 -0.000000
54 Cu 1 5.385124 5.385124 0.229753 -0.000000
55 Cu 1 5.384496 5.384496 0.231007 -0.000000
56 O 2 3.235989 3.235989 -0.471979 0.000000
57 Cu 1 5.374805 5.374805 0.250390 0.000000
58 O 2 3.240165 3.240165 -0.480330 -0.000000
59 O 2 3.234938 3.234938 -0.469876 0.000000
60 Cu 1 5.413026 5.413026 0.173948 0.000000
61 Cu 1 5.412832 5.412832 0.174335 0.000000
62 Cu 1 5.412772 5.412772 0.174456 0.000000
63 O 2 3.242387 3.242387 -0.484773 -0.000000
64 Cu 1 5.373764 5.373764 0.252471 0.000000
65 O 2 3.240096 3.240096 -0.480193 -0.000000
66 O 2 3.235805 3.235805 -0.471610 0.000000
67 Cu 1 5.412971 5.412971 0.174057 0.000000
68 Cu 1 5.292842 5.292842 0.414317 -0.000000
69 Cu 1 5.382265 5.382265 0.235469 0.000000
70 Cu 1 5.384969 5.384969 0.230063 -0.000000
71 Cu 1 5.385127 5.385127 0.229745 -0.000000
72 O 2 3.235977 3.235977 -0.471954 0.000000
73 Cu 1 5.383315 5.383315 0.233370 0.000000
74 Cu 1 5.373996 5.373996 0.252009 0.000000
75 O 2 3.240176 3.240176 -0.480352 -0.000000
76 O 2 3.235053 3.235053 -0.470106 0.000000
77 Cu 1 5.373780 5.373780 0.252439 0.000000
78 O 2 3.240078 3.240078 -0.480156 -0.000000
79 O 2 3.235627 3.235627 -0.471253 0.000000
80 Cu 1 5.382802 5.382802 0.234397 0.000000
81 O 2 3.236691 3.236691 -0.473383 -0.000000
82 Cu 1 5.382879 5.382879 0.234242 0.000000
83 Cu 1 5.373323 5.373322 0.253355 0.000000
84 O 2 3.240206 3.240206 -0.480411 -0.000000
85 Cu 1 5.293058 5.293058 0.413884 0.000000
86 Cu 1 5.385163 5.385163 0.229675 -0.000000
87 Cu 1 5.384440 5.384440 0.231119 -0.000000
88 O 2 3.235836 3.235836 -0.471672 0.000000
89 Cu 1 5.412986 5.412986 0.174027 0.000000
90 Cu 1 5.412730 5.412730 0.174540 0.000000
91 Cu 1 5.412850 5.412850 0.174301 0.000000
92 O 2 3.242400 3.242400 -0.484801 -0.000000
93 Cu 1 5.413066 5.413066 0.173869 0.000000
94 Cu 1 5.412732 5.412732 0.174536 0.000000
95 O 2 3.242398 3.242398 -0.484796 -0.000000
96 Cu 1 5.413219 5.413219 0.173561 0.000000
97 Cu 1 5.412843 5.412843 0.174313 0.000000
98 Cu 1 5.412899 5.412899 0.174202 0.000000
99 O 2 3.242364 3.242364 -0.484727 -0.000000
100 Cu 1 5.292930 5.292930 0.414141 -0.000000
101 Cu 1 5.384619 5.384619 0.230761 -0.000000
102 Cu 1 5.384798 5.384798 0.230405 -0.000000
103 O 2 3.235923 3.235923 -0.471847 0.000000
104 Cu 1 5.413045 5.413045 0.173909 0.000000
105 Cu 1 5.292849 5.292849 0.414301 -0.000000
106 Cu 1 5.385941 5.385941 0.228118 -0.000000
107 Cu 1 5.383042 5.383042 0.233916 -0.000000
108 O 2 3.236278 3.236277 -0.472555 0.000000
109 Cu 1 5.382596 5.382596 0.234808 -0.000000
110 Cu 1 5.383405 5.383405 0.233189 0.000000
111 Cu 1 5.395283 5.395283 0.209435 0.000000
112 O 2 3.228028 3.228028 -0.456056 -0.000000
113 Cu 1 5.390862 5.390862 0.218276 0.000000
114 Cu 1 5.409969 5.409969 0.180063 -0.000000
115 Cu 1 5.405115 5.405114 0.189771 0.000000
116 Cu 1 5.400681 5.400681 0.198637 -0.000000
117 O 2 3.244875 3.244875 -0.489750 -0.000000
118 Cu 1 5.283873 5.283873 0.432254 -0.000000
119 O 2 3.231145 3.231146 -0.462291 -0.000000
120 Cu 1 5.401011 5.401011 0.197978 0.000000
121 Cu 1 5.283727 5.283727 0.432546 -0.000000
122 O 2 3.230471 3.230471 -0.460943 0.000000
123 Cu 1 5.385721 5.385721 0.228558 0.000000
124 Cu 1 5.384444 5.384445 0.231111 -0.000000
125 Cu 1 5.391614 5.391614 0.216773 -0.000000
126 O 2 3.227509 3.227509 -0.455018 0.000000
127 Cu 1 5.390672 5.390671 0.218657 0.000000
128 Cu 1 5.415861 5.415861 0.168278 -0.000000
129 Cu 1 5.395336 5.395336 0.209328 0.000000
130 O 2 3.247498 3.247498 -0.494996 -0.000000
131 Cu 1 5.382118 5.382118 0.235763 0.000000
132 Cu 1 5.384998 5.384998 0.230005 0.000000
133 Cu 1 5.392663 5.392663 0.214674 -0.000000
134 O 2 3.230793 3.230793 -0.461586 -0.000000
135 Cu 1 5.389099 5.389099 0.221801 -0.000000
136 Cu 1 5.418775 5.418776 0.162449 -0.000000
137 Cu 1 5.404218 5.404218 0.191564 0.000000
138 Cu 1 5.404173 5.404173 0.191654 -0.000000
139 O 2 3.243429 3.243429 -0.486858 0.000000
140 Cu 1 5.284504 5.284504 0.430991 0.000000
141 O 2 3.229512 3.229512 -0.459023 -0.000000
142 Cu 1 5.391519 5.391519 0.216963 -0.000000
143 Cu 1 5.410444 5.410444 0.179112 0.000000
144 Cu 1 5.403039 5.403039 0.193922 0.000000
145 Cu 1 5.395702 5.395702 0.208595 0.000000
146 O 2 3.243491 3.243491 -0.486981 -0.000000
147 Cu 1 5.291659 5.291659 0.416681 0.000000
148 O 2 3.229161 3.229161 -0.458322 0.000000
149 O 2 3.228004 3.228004 -0.456009 0.000000
150 Cu 1 5.383254 5.383254 0.233492 -0.000000
151 Cu 1 5.383080 5.383080 0.233841 -0.000000
152 Cu 1 5.392744 5.392744 0.214511 -0.000000
153 O 2 3.227921 3.227921 -0.455842 0.000000
154 Cu 1 5.283896 5.283896 0.432208 -0.000000
155 O 2 3.229808 3.229808 -0.459615 0.000000
156 O 2 3.232744 3.232744 -0.465488 -0.000000
157 Cu 1 5.405644 5.405644 0.188711 0.000000
158 Cu 1 5.379887 5.379887 0.240226 0.000000
159 Cu 1 5.382669 5.382669 0.234662 0.000000
160 Cu 1 5.391462 5.391462 0.217076 -0.000000
161 O 2 3.230107 3.230107 -0.460214 -0.000000
162 Cu 1 5.391417 5.391417 0.217166 -0.000000
163 Cu 1 5.415436 5.415436 0.169129 -0.000000
164 Cu 1 5.400907 5.400907 0.198185 0.000000
165 O 2 3.245673 3.245673 -0.491345 -0.000000
166 Cu 1 5.382758 5.382758 0.234484 -0.000000
167 Cu 1 5.385964 5.385964 0.228072 -0.000000
168 Cu 1 5.392820 5.392820 0.214360 -0.000000
169 O 2 3.228547 3.228547 -0.457094 0.000000
170 Cu 1 5.391129 5.391129 0.217741 0.000000
171 Cu 1 5.419300 5.419300 0.161400 -0.000000
172 Cu 1 5.399702 5.399702 0.200595 0.000000
173 Cu 1 5.400395 5.400395 0.199211 -0.000000
174 O 2 3.244287 3.244287 -0.488574 -0.000000
175 Cu 1 5.283861 5.283861 0.432279 -0.000000
176 O 2 3.231290 3.231290 -0.462580 0.000000
177 O 2 3.232484 3.232484 -0.464968 -0.000000
178 Cu 1 5.285335 5.285335 0.429330 -0.000000
179 O 2 3.230018 3.230018 -0.460036 0.000000
180 O 2 3.233203 3.233203 -0.466406 0.000000
181 Cu 1 5.380726 5.380725 0.238549 0.000000
182 O 2 3.229516 3.229516 -0.459031 -0.000000
183 Cu 1 5.390426 5.390426 0.219148 -0.000000
184 Cu 1 5.417694 5.417694 0.164613 -0.000000
185 Cu 1 5.400117 5.400117 0.199766 0.000000
186 Cu 1 5.400738 5.400738 0.198524 0.000000
187 O 2 3.244899 3.244899 -0.489798 0.000000
188 O 2 3.231983 3.231983 -0.463965 -0.000000
189 Cu 1 5.404632 5.404632 0.190737 0.000000
190 Cu 1 5.285906 5.285906 0.428188 0.000000
191 O 2 3.230162 3.230162 -0.460324 -0.000000
192 Cu 1 5.382633 5.382634 0.234733 -0.000000
193 O 2 3.228836 3.228836 -0.457673 -0.000000
194 Cu 1 5.392599 5.392599 0.214802 0.000000
195 Cu 1 5.413148 5.413148 0.173704 0.000000
196 Cu 1 5.394757 5.394757 0.210485 -0.000000
197 O 2 3.244247 3.244247 -0.488494 -0.000000
198 Cu 1 5.388516 5.388516 0.222967 0.000000
199 Cu 1 5.411203 5.411203 0.177595 -0.000000
200 Cu 1 5.400104 5.400104 0.199792 0.000000
201 Cu 1 5.401124 5.401124 0.197752 0.000000
202 O 2 3.247709 3.247709 -0.495418 -0.000000
203 Cu 1 5.282801 5.282801 0.434399 -0.000000
204 O 2 3.231572 3.231572 -0.463144 0.000000
205 O 2 3.231254 3.231254 -0.462508 0.000000
206 Cu 1 5.384542 5.384543 0.230915 -0.000000
207 O 2 3.228337 3.228337 -0.456675 0.000000
208 Cu 1 5.386016 5.386016 0.227968 0.000000
209 Cu 1 5.393942 5.393942 0.212117 -0.000000
210 Cu 1 5.383481 5.383482 0.233037 -0.000000
211 Cu 1 5.391080 5.391080 0.217841 0.000000
212 Cu 1 5.385020 5.385020 0.229960 -0.000000
213 Cu 1 5.394471 5.394471 0.211058 0.000000
214 O 2 3.230120 3.230120 -0.460240 0.000000
215 O 2 3.231406 3.231406 -0.462812 0.000000
216 O 2 3.232127 3.232126 -0.464253 0.000000
# Total charge and spin 1008.000000 1008.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.692 5.692 0.000 -0.384
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.626 2.626 0.000 0.748
4 Cu 1 11.000 5.714 5.714 0.000 -0.429
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.428
7 O 2 6.000 2.735 2.735 -0.000 0.529
8 Cu 1 11.000 5.499 5.499 0.000 0.001
9 Cu 1 11.000 5.690 5.690 0.000 -0.379
10 Cu 1 11.000 5.689 5.689 -0.000 -0.379
11 Cu 1 11.000 5.690 5.690 -0.000 -0.379
12 O 2 6.000 2.621 2.621 -0.000 0.758
13 Cu 1 11.000 5.714 5.714 0.000 -0.429
14 Cu 1 11.000 5.714 5.714 0.000 -0.428
15 O 2 6.000 2.735 2.735 -0.000 0.529
16 Cu 1 11.000 5.714 5.714 0.000 -0.429
17 Cu 1 11.000 5.714 5.714 0.000 -0.428
18 Cu 1 11.000 5.714 5.714 0.000 -0.429
19 O 2 6.000 2.736 2.736 -0.000 0.529
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.690 5.690 0.000 -0.380
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.690 5.690 0.000 -0.380
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.694 5.694 -0.000 -0.388
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.626 2.626 -0.000 0.749
28 Cu 1 11.000 5.499 5.499 0.000 0.002
29 Cu 1 11.000 5.690 5.690 -0.000 -0.380
30 Cu 1 11.000 5.690 5.690 -0.000 -0.379
31 Cu 1 11.000 5.690 5.690 0.000 -0.380
32 O 2 6.000 2.621 2.621 0.000 0.758
33 Cu 1 11.000 5.691 5.691 0.000 -0.382
34 O 2 6.000 2.620 2.620 -0.000 0.760
35 O 2 6.000 2.627 2.627 0.000 0.747
36 Cu 1 11.000 5.714 5.714 0.000 -0.428
37 O 2 6.000 2.626 2.626 0.000 0.748
38 Cu 1 11.000 5.714 5.714 0.000 -0.429
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.429
41 O 2 6.000 2.735 2.735 -0.000 0.529
42 Cu 1 11.000 5.499 5.499 0.000 0.002
43 Cu 1 11.000 5.690 5.690 0.000 -0.380
44 Cu 1 11.000 5.690 5.690 -0.000 -0.379
45 Cu 1 11.000 5.690 5.690 0.000 -0.380
46 O 2 6.000 2.621 2.621 0.000 0.758
47 Cu 1 11.000 5.693 5.693 0.000 -0.386
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.428
50 Cu 1 11.000 5.714 5.714 0.000 -0.429
51 O 2 6.000 2.735 2.735 -0.000 0.529
52 Cu 1 11.000 5.499 5.499 0.000 0.001
53 Cu 1 11.000 5.689 5.689 -0.000 -0.379
54 Cu 1 11.000 5.689 5.689 -0.000 -0.379
55 Cu 1 11.000 5.690 5.690 -0.000 -0.380
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.695 5.695 0.000 -0.389
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.625 2.625 0.000 0.750
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.736 2.736 -0.000 0.529
64 Cu 1 11.000 5.692 5.692 0.000 -0.384
65 O 2 6.000 2.620 2.620 -0.000 0.760
66 O 2 6.000 2.625 2.625 0.000 0.749
67 Cu 1 11.000 5.714 5.714 0.000 -0.428
68 Cu 1 11.000 5.499 5.499 0.000 0.002
69 Cu 1 11.000 5.690 5.690 0.000 -0.381
70 Cu 1 11.000 5.690 5.690 -0.000 -0.379
71 Cu 1 11.000 5.690 5.690 -0.000 -0.379
72 O 2 6.000 2.621 2.621 0.000 0.758
73 Cu 1 11.000 5.690 5.690 0.000 -0.379
74 Cu 1 11.000 5.694 5.694 0.000 -0.388
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.626 2.626 0.000 0.748
77 Cu 1 11.000 5.692 5.692 0.000 -0.383
78 O 2 6.000 2.620 2.620 -0.000 0.760
79 O 2 6.000 2.625 2.625 0.000 0.749
80 Cu 1 11.000 5.691 5.691 0.000 -0.381
81 O 2 6.000 2.627 2.627 -0.000 0.747
82 Cu 1 11.000 5.690 5.690 0.000 -0.381
83 Cu 1 11.000 5.691 5.691 0.000 -0.383
84 O 2 6.000 2.620 2.620 -0.000 0.760
85 Cu 1 11.000 5.499 5.499 0.000 0.001
86 Cu 1 11.000 5.689 5.689 -0.000 -0.379
87 Cu 1 11.000 5.690 5.690 -0.000 -0.380
88 O 2 6.000 2.621 2.621 0.000 0.758
89 Cu 1 11.000 5.714 5.714 0.000 -0.429
90 Cu 1 11.000 5.714 5.714 0.000 -0.428
91 Cu 1 11.000 5.714 5.714 0.000 -0.428
92 O 2 6.000 2.736 2.736 -0.000 0.529
93 Cu 1 11.000 5.714 5.714 0.000 -0.429
94 Cu 1 11.000 5.714 5.714 0.000 -0.428
95 O 2 6.000 2.736 2.736 -0.000 0.529
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.529
100 Cu 1 11.000 5.499 5.499 0.000 0.002
101 Cu 1 11.000 5.690 5.690 -0.000 -0.380
102 Cu 1 11.000 5.690 5.690 -0.000 -0.379
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.429
105 Cu 1 11.000 5.499 5.499 0.000 0.002
106 Cu 1 11.000 5.690 5.690 -0.000 -0.380
107 Cu 1 11.000 5.690 5.690 0.000 -0.380
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.669 5.669 -0.000 -0.339
110 Cu 1 11.000 5.679 5.679 -0.000 -0.357
111 Cu 1 11.000 5.689 5.689 0.000 -0.378
112 O 2 6.000 2.634 2.634 -0.000 0.733
113 Cu 1 11.000 5.676 5.676 -0.000 -0.351
114 Cu 1 11.000 5.700 5.700 -0.000 -0.401
115 Cu 1 11.000 5.691 5.691 0.000 -0.381
116 Cu 1 11.000 5.703 5.703 -0.000 -0.407
117 O 2 6.000 2.649 2.649 -0.000 0.702
118 Cu 1 11.000 5.508 5.508 -0.000 -0.015
119 O 2 6.000 2.646 2.646 -0.000 0.708
120 Cu 1 11.000 5.692 5.692 0.000 -0.383
121 Cu 1 11.000 5.518 5.518 -0.000 -0.037
122 O 2 6.000 2.645 2.645 0.000 0.710
123 Cu 1 11.000 5.675 5.675 0.000 -0.351
124 Cu 1 11.000 5.679 5.679 -0.000 -0.357
125 Cu 1 11.000 5.683 5.683 -0.000 -0.365
126 O 2 6.000 2.631 2.631 0.000 0.739
127 Cu 1 11.000 5.676 5.676 0.000 -0.352
128 Cu 1 11.000 5.701 5.701 -0.000 -0.402
129 Cu 1 11.000 5.702 5.702 0.000 -0.405
130 O 2 6.000 2.649 2.649 -0.000 0.702
131 Cu 1 11.000 5.674 5.674 -0.000 -0.348
132 Cu 1 11.000 5.677 5.677 0.000 -0.354
133 Cu 1 11.000 5.683 5.683 -0.000 -0.367
134 O 2 6.000 2.635 2.635 -0.000 0.731
135 Cu 1 11.000 5.672 5.672 -0.000 -0.343
136 Cu 1 11.000 5.696 5.696 -0.000 -0.392
137 Cu 1 11.000 5.697 5.697 0.000 -0.394
138 Cu 1 11.000 5.698 5.698 -0.000 -0.397
139 O 2 6.000 2.649 2.649 0.000 0.702
140 Cu 1 11.000 5.510 5.510 0.000 -0.020
141 O 2 6.000 2.646 2.646 -0.000 0.709
142 Cu 1 11.000 5.679 5.679 -0.000 -0.358
143 Cu 1 11.000 5.705 5.705 0.000 -0.410
144 Cu 1 11.000 5.696 5.696 0.000 -0.392
145 Cu 1 11.000 5.700 5.700 -0.000 -0.401
146 O 2 6.000 2.646 2.646 -0.000 0.708
147 Cu 1 11.000 5.496 5.496 0.000 0.008
148 O 2 6.000 2.640 2.640 0.000 0.720
149 O 2 6.000 2.750 2.750 0.000 0.499
150 Cu 1 11.000 5.671 5.671 -0.000 -0.341
151 Cu 1 11.000 5.675 5.675 -0.000 -0.349
152 Cu 1 11.000 5.681 5.681 -0.000 -0.363
153 O 2 6.000 2.632 2.632 0.000 0.735
154 Cu 1 11.000 5.512 5.512 -0.000 -0.024
155 O 2 6.000 2.644 2.644 0.000 0.713
156 O 2 6.000 2.751 2.751 0.000 0.499
157 Cu 1 11.000 5.694 5.694 0.000 -0.388
158 Cu 1 11.000 5.674 5.674 -0.000 -0.348
159 Cu 1 11.000 5.678 5.678 0.000 -0.356
160 Cu 1 11.000 5.687 5.687 -0.000 -0.374
161 O 2 6.000 2.635 2.635 -0.000 0.731
162 Cu 1 11.000 5.676 5.676 -0.000 -0.351
163 Cu 1 11.000 5.701 5.701 -0.000 -0.401
164 Cu 1 11.000 5.703 5.703 0.000 -0.406
165 O 2 6.000 2.648 2.648 -0.000 0.704
166 Cu 1 11.000 5.673 5.673 -0.000 -0.347
167 Cu 1 11.000 5.675 5.675 -0.000 -0.351
168 Cu 1 11.000 5.688 5.688 0.000 -0.376
169 O 2 6.000 2.634 2.634 0.000 0.733
170 Cu 1 11.000 5.678 5.678 -0.000 -0.355
171 Cu 1 11.000 5.696 5.696 -0.000 -0.393
172 Cu 1 11.000 5.697 5.697 -0.000 -0.393
173 Cu 1 11.000 5.701 5.701 0.000 -0.402
174 O 2 6.000 2.649 2.649 -0.000 0.702
175 Cu 1 11.000 5.509 5.509 -0.000 -0.019
176 O 2 6.000 2.645 2.645 0.000 0.711
177 O 2 6.000 2.752 2.752 -0.000 0.497
178 Cu 1 11.000 5.516 5.516 -0.000 -0.033
179 O 2 6.000 2.646 2.646 0.000 0.709
180 O 2 6.000 2.753 2.753 -0.000 0.495
181 Cu 1 11.000 5.673 5.673 -0.000 -0.346
182 O 2 6.000 2.634 2.634 -0.000 0.732
183 Cu 1 11.000 5.672 5.672 -0.000 -0.344
184 Cu 1 11.000 5.697 5.697 -0.000 -0.394
185 Cu 1 11.000 5.689 5.689 0.000 -0.378
186 Cu 1 11.000 5.700 5.700 0.000 -0.400
187 O 2 6.000 2.650 2.650 0.000 0.699
188 O 2 6.000 2.757 2.757 -0.000 0.487
189 Cu 1 11.000 5.697 5.697 0.000 -0.394
190 Cu 1 11.000 5.498 5.498 0.000 0.003
191 O 2 6.000 2.646 2.646 -0.000 0.708
192 Cu 1 11.000 5.668 5.668 -0.000 -0.336
193 O 2 6.000 2.635 2.635 -0.000 0.730
194 Cu 1 11.000 5.680 5.680 -0.000 -0.359
195 Cu 1 11.000 5.702 5.702 -0.000 -0.405
196 Cu 1 11.000 5.698 5.698 -0.000 -0.397
197 O 2 6.000 2.648 2.648 -0.000 0.705
198 Cu 1 11.000 5.673 5.673 0.000 -0.346
199 Cu 1 11.000 5.699 5.699 -0.000 -0.398
200 Cu 1 11.000 5.690 5.690 0.000 -0.379
201 Cu 1 11.000 5.700 5.700 0.000 -0.399
202 O 2 6.000 2.649 2.649 -0.000 0.702
203 Cu 1 11.000 5.521 5.521 -0.000 -0.042
204 O 2 6.000 2.646 2.646 0.000 0.707
205 O 2 6.000 2.747 2.747 0.000 0.507
206 Cu 1 11.000 5.671 5.671 -0.000 -0.341
207 O 2 6.000 2.633 2.633 0.000 0.735
208 Cu 1 11.000 5.679 5.679 0.000 -0.358
209 Cu 1 11.000 5.688 5.688 -0.000 -0.377
210 Cu 1 11.000 5.674 5.674 -0.000 -0.349
211 Cu 1 11.000 5.684 5.684 0.000 -0.369
212 Cu 1 11.000 5.677 5.677 -0.000 -0.353
213 Cu 1 11.000 5.682 5.682 0.000 -0.364
214 O 2 6.000 2.751 2.751 0.000 0.497
215 O 2 6.000 2.753 2.753 -0.000 0.494
216 O 2 6.000 2.750 2.750 0.000 0.500
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.724
47 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.736
118 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.735
121 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.722
125 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.725
128 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.722
133 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.734
140 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.726
144 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.741
147 2 0.008 0.008 0.008 0.008 0.008 0.042
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.721
152 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.736
154 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.723
157 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.722
160 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.730
164 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.945 0.945 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.734
175 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.735
178 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.945 0.945 0.945 0.945 0.945 4.723
185 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.945 0.945 0.945 0.944 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.735
203 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.721
209 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.721
211 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.721
213 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.724
47 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.736
118 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.735
121 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.722
125 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.725
128 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.722
133 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.734
140 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.726
144 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.741
147 2 0.008 0.008 0.008 0.008 0.008 0.042
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.721
152 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.736
154 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.723
157 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.722
160 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.730
164 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.945 0.945 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.734
175 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.735
178 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.945 0.945 0.945 0.945 0.945 4.723
185 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.945 0.945 0.945 0.944 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.735
203 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.721
209 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.721
211 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.721
213 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.608060809878225
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -8065.6080608099
Used time = 201.959
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.6 0.00333110 -8065.6104687528 -8.07E+03
2 Broy./Diag. 0.10E+00 10.6 0.00056699 -8065.6157365844 -5.27E-03
3 Broy./Diag. 0.10E+00 11.6 0.00168458 -8065.6150051307 7.31E-04
4 Broy./Diag. 0.10E+00 10.8 0.00015411 -8065.6124815671 2.52E-03
5 Broy./Diag. 0.10E+00 10.6 0.00033235 -8065.6150173554 -2.54E-03
6 Broy./Diag. 0.10E+00 10.6 0.00006949 -8065.6163409387 -1.32E-03
7 Broy./Diag. 0.10E+00 10.5 0.00010538 -8065.6155460130 7.95E-04
8 Broy./Diag. 0.10E+00 10.9 0.00004154 -8065.6143766874 1.17E-03
9 Broy./Diag. 0.10E+00 11.7 0.00003521 -8065.6133697139 1.01E-03
10 Broy./Diag. 0.10E+00 11.1 0.00001821 -8065.6129170438 4.53E-04
11 Broy./Diag. 0.10E+00 11.6 0.00000978 -8065.6132371647 -3.20E-04
12 Broy./Diag. 0.10E+00 10.8 0.00000720 -8065.6133454154 -1.08E-04
13 Broy./Diag. 0.10E+00 10.8 0.00000285 -8065.6131496913 1.96E-04
14 Broy./Diag. 0.10E+00 11.2 0.00000384 -8065.6130265641 1.23E-04
15 Broy./Diag. 0.10E+00 11.4 0.00000218 -8065.6129362690 9.03E-05
16 Broy./Diag. 0.10E+00 11.1 0.00000365 -8065.6128928586 4.34E-05
17 Broy./Diag. 0.10E+00 11.5 0.00000117 -8065.6128607256 3.21E-05
18 Broy./Diag. 0.10E+00 11.9 0.00000300 -8065.6129136022 -5.29E-05
19 Broy./Diag. 0.10E+00 11.9 0.00000047 -8065.6129740795 -6.05E-05
*** SCF run converged in 19 steps ***
Electronic density on regular grids: -2015.9997264439 0.0002735561
Core density on regular grids: 2015.9999819636 -0.0000180364
Total charge density on r-space grids: 0.0002555197
Total charge density g-space grids: 0.0002555197
Overlap energy of the core charge distribution: 0.00001590235573
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.69695604414346
Hartree energy: 1542.58721010278009
Exchange-correlation energy: -1374.67868168866107
Dispersion energy: -1.52938890405242
DFT+U energy: 11.19716729914518
Total energy: -8065.61297407947859
Integrated absolute spin density : 0.0000146048
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.373744 5.373744 0.252513 -0.000000
2 O 2 3.240081 3.240081 -0.480162 0.000000
3 O 2 3.236001 3.236001 -0.472001 0.000000
4 Cu 1 5.413147 5.413147 0.173706 0.000000
5 Cu 1 5.412761 5.412761 0.174478 -0.000000
6 Cu 1 5.412791 5.412791 0.174418 0.000000
7 O 2 3.242346 3.242346 -0.484691 -0.000000
8 Cu 1 5.293064 5.293064 0.413872 0.000000
9 Cu 1 5.382143 5.382143 0.235715 -0.000000
10 Cu 1 5.384456 5.384456 0.231089 -0.000000
11 Cu 1 5.384341 5.384341 0.231319 -0.000000
12 O 2 3.236087 3.236087 -0.472173 0.000000
13 Cu 1 5.413056 5.413056 0.173887 -0.000000
14 Cu 1 5.412896 5.412896 0.174208 -0.000000
15 O 2 3.242350 3.242350 -0.484701 0.000000
16 Cu 1 5.412947 5.412947 0.174107 -0.000000
17 Cu 1 5.412909 5.412909 0.174182 -0.000000
18 Cu 1 5.412959 5.412959 0.174081 -0.000000
19 O 2 3.242409 3.242409 -0.484819 0.000000
20 Cu 1 5.293067 5.293067 0.413866 0.000000
21 Cu 1 5.382572 5.382572 0.234855 -0.000000
22 Cu 1 5.384655 5.384655 0.230690 0.000000
23 Cu 1 5.383043 5.383043 0.233914 -0.000000
24 O 2 3.236273 3.236273 -0.472545 -0.000000
25 Cu 1 5.374666 5.374666 0.250668 -0.000000
26 O 2 3.240339 3.240339 -0.480677 0.000000
27 O 2 3.236595 3.236595 -0.473190 0.000000
28 Cu 1 5.292878 5.292878 0.414244 -0.000000
29 Cu 1 5.383246 5.383246 0.233508 0.000000
30 Cu 1 5.385814 5.385814 0.228371 0.000000
31 Cu 1 5.383654 5.383654 0.232693 -0.000000
32 O 2 3.236064 3.236064 -0.472129 -0.000000
33 Cu 1 5.372307 5.372307 0.255385 -0.000000
34 O 2 3.240132 3.240132 -0.480265 0.000000
35 O 2 3.235080 3.235080 -0.470160 0.000000
36 Cu 1 5.412918 5.412918 0.174163 0.000000
37 O 2 3.236503 3.236503 -0.473005 0.000000
38 Cu 1 5.413092 5.413092 0.173816 -0.000000
39 Cu 1 5.412875 5.412875 0.174251 -0.000000
40 Cu 1 5.412940 5.412940 0.174119 -0.000000
41 O 2 3.242353 3.242353 -0.484706 0.000000
42 Cu 1 5.293072 5.293072 0.413856 0.000000
43 Cu 1 5.382778 5.382778 0.234444 -0.000000
44 Cu 1 5.385304 5.385304 0.229393 0.000000
45 Cu 1 5.382341 5.382341 0.235317 -0.000000
46 O 2 3.236395 3.236395 -0.472791 -0.000000
47 Cu 1 5.374193 5.374193 0.251613 -0.000000
48 O 2 3.240261 3.240261 -0.480521 0.000000
49 Cu 1 5.412850 5.412850 0.174300 -0.000000
50 Cu 1 5.412854 5.412854 0.174293 -0.000000
51 O 2 3.242377 3.242377 -0.484754 0.000000
52 Cu 1 5.293116 5.293116 0.413768 -0.000000
53 Cu 1 5.382618 5.382618 0.234764 0.000000
54 Cu 1 5.385069 5.385069 0.229861 0.000000
55 Cu 1 5.384533 5.384533 0.230933 -0.000000
56 O 2 3.236020 3.236020 -0.472039 -0.000000
57 Cu 1 5.374560 5.374560 0.250881 -0.000000
58 O 2 3.240146 3.240146 -0.480291 0.000000
59 O 2 3.234943 3.234943 -0.469886 0.000000
60 Cu 1 5.413020 5.413020 0.173960 -0.000000
61 Cu 1 5.412828 5.412828 0.174345 -0.000000
62 Cu 1 5.412777 5.412777 0.174446 0.000000
63 O 2 3.242387 3.242387 -0.484774 0.000000
64 Cu 1 5.373588 5.373588 0.252825 -0.000000
65 O 2 3.240085 3.240085 -0.480170 0.000000
66 O 2 3.235715 3.235715 -0.471430 0.000000
67 Cu 1 5.412970 5.412970 0.174061 -0.000000
68 Cu 1 5.292858 5.292858 0.414284 0.000000
69 Cu 1 5.382264 5.382264 0.235471 -0.000000
70 Cu 1 5.384932 5.384932 0.230136 -0.000000
71 Cu 1 5.385144 5.385144 0.229712 -0.000000
72 O 2 3.235999 3.235999 -0.471998 -0.000000
73 Cu 1 5.383324 5.383324 0.233353 -0.000000
74 Cu 1 5.373769 5.373769 0.252462 -0.000000
75 O 2 3.240157 3.240157 -0.480313 0.000000
76 O 2 3.235048 3.235048 -0.470096 -0.000000
77 Cu 1 5.373583 5.373583 0.252835 -0.000000
78 O 2 3.240064 3.240064 -0.480128 0.000000
79 O 2 3.235486 3.235486 -0.470973 0.000000
80 Cu 1 5.382836 5.382836 0.234328 -0.000000
81 O 2 3.236610 3.236610 -0.473219 0.000000
82 Cu 1 5.382903 5.382903 0.234194 -0.000000
83 Cu 1 5.373186 5.373186 0.253628 -0.000000
84 O 2 3.240183 3.240183 -0.480367 -0.000000
85 Cu 1 5.293066 5.293066 0.413869 -0.000000
86 Cu 1 5.385124 5.385124 0.229752 0.000000
87 Cu 1 5.384452 5.384452 0.231097 0.000000
88 O 2 3.235858 3.235858 -0.471716 -0.000000
89 Cu 1 5.412986 5.412986 0.174028 -0.000000
90 Cu 1 5.412727 5.412727 0.174546 -0.000000
91 Cu 1 5.412842 5.412842 0.174317 -0.000000
92 O 2 3.242397 3.242397 -0.484795 0.000000
93 Cu 1 5.413068 5.413068 0.173863 -0.000000
94 Cu 1 5.412739 5.412739 0.174521 -0.000000
95 O 2 3.242394 3.242394 -0.484788 0.000000
96 Cu 1 5.413223 5.413223 0.173553 -0.000000
97 Cu 1 5.412845 5.412845 0.174311 -0.000000
98 Cu 1 5.412896 5.412896 0.174209 -0.000000
99 O 2 3.242362 3.242362 -0.484724 0.000000
100 Cu 1 5.292921 5.292921 0.414158 0.000000
101 Cu 1 5.384608 5.384608 0.230785 -0.000000
102 Cu 1 5.384861 5.384861 0.230278 -0.000000
103 O 2 3.235927 3.235927 -0.471854 0.000000
104 Cu 1 5.413048 5.413048 0.173905 -0.000000
105 Cu 1 5.292843 5.292843 0.414314 0.000000
106 Cu 1 5.385931 5.385931 0.228139 0.000000
107 Cu 1 5.383174 5.383174 0.233652 -0.000000
108 O 2 3.236271 3.236271 -0.472542 0.000000
109 Cu 1 5.383023 5.383023 0.233954 0.000000
110 Cu 1 5.383526 5.383526 0.232948 -0.000000
111 Cu 1 5.395693 5.395693 0.208615 0.000000
112 O 2 3.227800 3.227800 -0.455600 0.000000
113 Cu 1 5.390497 5.390497 0.219006 -0.000000
114 Cu 1 5.409693 5.409693 0.180614 -0.000000
115 Cu 1 5.405107 5.405107 0.189786 0.000000
116 Cu 1 5.400828 5.400828 0.198343 -0.000000
117 O 2 3.244994 3.244994 -0.489989 -0.000000
118 Cu 1 5.283984 5.283984 0.432031 0.000000
119 O 2 3.231330 3.231330 -0.462659 -0.000000
120 Cu 1 5.400945 5.400945 0.198111 -0.000000
121 Cu 1 5.283083 5.283083 0.433834 -0.000000
122 O 2 3.230685 3.230685 -0.461370 -0.000000
123 Cu 1 5.385700 5.385700 0.228601 -0.000000
124 Cu 1 5.384364 5.384364 0.231272 0.000000
125 Cu 1 5.392352 5.392352 0.215296 0.000000
126 O 2 3.227375 3.227375 -0.454750 0.000000
127 Cu 1 5.390281 5.390281 0.219438 -0.000000
128 Cu 1 5.415318 5.415318 0.169363 -0.000000
129 Cu 1 5.395597 5.395597 0.208806 -0.000000
130 O 2 3.247228 3.247227 -0.494455 0.000000
131 Cu 1 5.381944 5.381944 0.236111 -0.000000
132 Cu 1 5.384690 5.384690 0.230620 -0.000000
133 Cu 1 5.393051 5.393051 0.213898 -0.000000
134 O 2 3.230434 3.230434 -0.460867 0.000000
135 Cu 1 5.388912 5.388911 0.222177 0.000000
136 Cu 1 5.418716 5.418716 0.162567 0.000000
137 Cu 1 5.404262 5.404262 0.191477 0.000000
138 Cu 1 5.404408 5.404408 0.191184 0.000000
139 O 2 3.243628 3.243628 -0.487255 -0.000000
140 Cu 1 5.284582 5.284582 0.430836 0.000000
141 O 2 3.229707 3.229707 -0.459413 -0.000000
142 Cu 1 5.391325 5.391325 0.217350 -0.000000
143 Cu 1 5.410187 5.410187 0.179627 -0.000000
144 Cu 1 5.403165 5.403165 0.193669 0.000000
145 Cu 1 5.396073 5.396073 0.207854 0.000000
146 O 2 3.243831 3.243831 -0.487662 -0.000000
147 Cu 1 5.291097 5.291097 0.417805 -0.000000
148 O 2 3.229268 3.229268 -0.458535 0.000000
149 O 2 3.228075 3.228075 -0.456149 -0.000000
150 Cu 1 5.383118 5.383118 0.233765 0.000000
151 Cu 1 5.383098 5.383098 0.233804 0.000000
152 Cu 1 5.393355 5.393354 0.213291 0.000000
153 O 2 3.227934 3.227934 -0.455869 -0.000000
154 Cu 1 5.283485 5.283485 0.433031 -0.000000
155 O 2 3.230138 3.230138 -0.460276 -0.000000
156 O 2 3.232841 3.232841 -0.465683 0.000000
157 Cu 1 5.405731 5.405731 0.188538 -0.000000
158 Cu 1 5.380374 5.380374 0.239253 0.000000
159 Cu 1 5.382473 5.382473 0.235055 -0.000000
160 Cu 1 5.392101 5.392101 0.215799 0.000000
161 O 2 3.229854 3.229854 -0.459708 0.000000
162 Cu 1 5.391026 5.391026 0.217948 0.000000
163 Cu 1 5.415241 5.415241 0.169517 0.000000
164 Cu 1 5.400764 5.400764 0.198473 0.000000
165 O 2 3.245685 3.245685 -0.491370 -0.000000
166 Cu 1 5.382895 5.382895 0.234210 0.000000
167 Cu 1 5.386198 5.386198 0.227604 0.000000
168 Cu 1 5.393391 5.393391 0.213218 0.000000
169 O 2 3.228435 3.228435 -0.456870 -0.000000
170 Cu 1 5.390619 5.390620 0.218761 -0.000000
171 Cu 1 5.419429 5.419429 0.161143 -0.000000
172 Cu 1 5.399427 5.399427 0.201147 -0.000000
173 Cu 1 5.400686 5.400686 0.198627 0.000000
174 O 2 3.244282 3.244282 -0.488564 -0.000000
175 Cu 1 5.283645 5.283645 0.432710 0.000000
176 O 2 3.231674 3.231675 -0.463349 -0.000000
177 O 2 3.232407 3.232408 -0.464815 -0.000000
178 Cu 1 5.284714 5.284714 0.430572 -0.000000
179 O 2 3.230209 3.230209 -0.460418 -0.000000
180 O 2 3.233119 3.233119 -0.466239 -0.000000
181 Cu 1 5.380872 5.380872 0.238256 0.000000
182 O 2 3.229239 3.229239 -0.458478 0.000000
183 Cu 1 5.390057 5.390057 0.219886 0.000000
184 Cu 1 5.417521 5.417521 0.164958 -0.000000
185 Cu 1 5.400339 5.400339 0.199322 0.000000
186 Cu 1 5.400861 5.400861 0.198277 0.000000
187 O 2 3.245217 3.245217 -0.490433 -0.000000
188 O 2 3.231612 3.231612 -0.463225 0.000000
189 Cu 1 5.404710 5.404710 0.190580 0.000000
190 Cu 1 5.286088 5.286088 0.427824 0.000000
191 O 2 3.230382 3.230382 -0.460764 -0.000000
192 Cu 1 5.383052 5.383052 0.233896 0.000000
193 O 2 3.228658 3.228658 -0.457316 0.000000
194 Cu 1 5.392258 5.392258 0.215485 -0.000000
195 Cu 1 5.413031 5.413031 0.173937 -0.000000
196 Cu 1 5.395038 5.395038 0.209925 0.000000
197 O 2 3.244321 3.244321 -0.488642 -0.000000
198 Cu 1 5.388154 5.388154 0.223692 -0.000000
199 Cu 1 5.410829 5.410830 0.178341 -0.000000
200 Cu 1 5.400260 5.400260 0.199479 0.000000
201 Cu 1 5.401569 5.401569 0.196863 0.000000
202 O 2 3.247624 3.247624 -0.495249 0.000000
203 Cu 1 5.281966 5.281966 0.436068 0.000000
204 O 2 3.231816 3.231816 -0.463631 -0.000000
205 O 2 3.231841 3.231841 -0.463682 0.000000
206 Cu 1 5.384553 5.384553 0.230894 0.000000
207 O 2 3.228357 3.228357 -0.456713 -0.000000
208 Cu 1 5.385820 5.385820 0.228361 -0.000000
209 Cu 1 5.394442 5.394442 0.211117 -0.000000
210 Cu 1 5.383639 5.383639 0.232722 0.000000
211 Cu 1 5.391735 5.391735 0.216531 -0.000000
212 Cu 1 5.384715 5.384715 0.230570 0.000000
213 Cu 1 5.394855 5.394854 0.210291 0.000000
214 O 2 3.230222 3.230223 -0.460445 -0.000000
215 O 2 3.231418 3.231418 -0.462837 0.000000
216 O 2 3.232566 3.232566 -0.465132 -0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.692 5.692 -0.000 -0.384
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.626 2.626 0.000 0.748
4 Cu 1 11.000 5.714 5.714 -0.000 -0.429
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.428
7 O 2 6.000 2.735 2.735 -0.000 0.529
8 Cu 1 11.000 5.499 5.499 -0.000 0.001
9 Cu 1 11.000 5.690 5.690 -0.000 -0.379
10 Cu 1 11.000 5.689 5.689 -0.000 -0.379
11 Cu 1 11.000 5.690 5.690 -0.000 -0.379
12 O 2 6.000 2.621 2.621 0.000 0.758
13 Cu 1 11.000 5.714 5.714 -0.000 -0.429
14 Cu 1 11.000 5.714 5.714 -0.000 -0.428
15 O 2 6.000 2.735 2.735 0.000 0.529
16 Cu 1 11.000 5.714 5.714 -0.000 -0.429
17 Cu 1 11.000 5.714 5.714 -0.000 -0.428
18 Cu 1 11.000 5.714 5.714 -0.000 -0.429
19 O 2 6.000 2.736 2.736 0.000 0.529
20 Cu 1 11.000 5.499 5.499 -0.000 0.001
21 Cu 1 11.000 5.690 5.690 -0.000 -0.380
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.690 5.690 -0.000 -0.380
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.694 5.694 -0.000 -0.388
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.626 2.626 0.000 0.749
28 Cu 1 11.000 5.499 5.499 -0.000 0.002
29 Cu 1 11.000 5.690 5.690 -0.000 -0.380
30 Cu 1 11.000 5.690 5.690 -0.000 -0.379
31 Cu 1 11.000 5.690 5.690 -0.000 -0.380
32 O 2 6.000 2.621 2.621 -0.000 0.758
33 Cu 1 11.000 5.691 5.691 -0.000 -0.381
34 O 2 6.000 2.620 2.620 0.000 0.760
35 O 2 6.000 2.627 2.627 0.000 0.747
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.626 2.626 0.000 0.749
38 Cu 1 11.000 5.714 5.714 -0.000 -0.429
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.429
41 O 2 6.000 2.735 2.735 -0.000 0.529
42 Cu 1 11.000 5.499 5.499 -0.000 0.002
43 Cu 1 11.000 5.690 5.690 -0.000 -0.380
44 Cu 1 11.000 5.690 5.690 0.000 -0.379
45 Cu 1 11.000 5.690 5.690 -0.000 -0.380
46 O 2 6.000 2.621 2.621 0.000 0.758
47 Cu 1 11.000 5.693 5.693 -0.000 -0.386
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.428
50 Cu 1 11.000 5.714 5.714 -0.000 -0.429
51 O 2 6.000 2.735 2.735 0.000 0.529
52 Cu 1 11.000 5.499 5.499 -0.000 0.001
53 Cu 1 11.000 5.689 5.689 0.000 -0.379
54 Cu 1 11.000 5.689 5.689 0.000 -0.378
55 Cu 1 11.000 5.690 5.690 0.000 -0.380
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.694 5.694 -0.000 -0.389
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.625 2.625 0.000 0.750
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.736 2.736 0.000 0.529
64 Cu 1 11.000 5.692 5.692 -0.000 -0.384
65 O 2 6.000 2.620 2.620 0.000 0.760
66 O 2 6.000 2.625 2.625 0.000 0.750
67 Cu 1 11.000 5.714 5.714 -0.000 -0.428
68 Cu 1 11.000 5.499 5.499 -0.000 0.002
69 Cu 1 11.000 5.690 5.690 -0.000 -0.381
70 Cu 1 11.000 5.690 5.690 -0.000 -0.379
71 Cu 1 11.000 5.690 5.690 0.000 -0.379
72 O 2 6.000 2.621 2.621 -0.000 0.758
73 Cu 1 11.000 5.690 5.690 -0.000 -0.379
74 Cu 1 11.000 5.693 5.693 -0.000 -0.387
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.626 2.626 0.000 0.748
77 Cu 1 11.000 5.691 5.691 -0.000 -0.382
78 O 2 6.000 2.620 2.620 0.000 0.760
79 O 2 6.000 2.625 2.625 0.000 0.750
80 Cu 1 11.000 5.690 5.690 -0.000 -0.381
81 O 2 6.000 2.626 2.626 0.000 0.747
82 Cu 1 11.000 5.690 5.690 -0.000 -0.381
83 Cu 1 11.000 5.691 5.691 -0.000 -0.382
84 O 2 6.000 2.620 2.620 0.000 0.760
85 Cu 1 11.000 5.499 5.499 -0.000 0.001
86 Cu 1 11.000 5.689 5.689 -0.000 -0.379
87 Cu 1 11.000 5.690 5.690 0.000 -0.380
88 O 2 6.000 2.621 2.621 -0.000 0.758
89 Cu 1 11.000 5.714 5.714 -0.000 -0.429
90 Cu 1 11.000 5.714 5.714 -0.000 -0.428
91 Cu 1 11.000 5.714 5.714 -0.000 -0.428
92 O 2 6.000 2.736 2.736 0.000 0.529
93 Cu 1 11.000 5.714 5.714 -0.000 -0.429
94 Cu 1 11.000 5.714 5.714 -0.000 -0.428
95 O 2 6.000 2.736 2.736 0.000 0.529
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.529
100 Cu 1 11.000 5.499 5.499 -0.000 0.002
101 Cu 1 11.000 5.690 5.690 -0.000 -0.380
102 Cu 1 11.000 5.690 5.690 -0.000 -0.379
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.429
105 Cu 1 11.000 5.499 5.499 -0.000 0.002
106 Cu 1 11.000 5.690 5.690 -0.000 -0.380
107 Cu 1 11.000 5.690 5.690 -0.000 -0.380
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.670 5.670 0.000 -0.340
110 Cu 1 11.000 5.679 5.679 -0.000 -0.357
111 Cu 1 11.000 5.690 5.690 0.000 -0.379
112 O 2 6.000 2.633 2.633 0.000 0.734
113 Cu 1 11.000 5.675 5.675 -0.000 -0.350
114 Cu 1 11.000 5.700 5.700 -0.000 -0.399
115 Cu 1 11.000 5.691 5.691 -0.000 -0.382
116 Cu 1 11.000 5.704 5.704 0.000 -0.407
117 O 2 6.000 2.649 2.649 -0.000 0.702
118 Cu 1 11.000 5.508 5.508 0.000 -0.015
119 O 2 6.000 2.646 2.646 -0.000 0.708
120 Cu 1 11.000 5.692 5.692 -0.000 -0.383
121 Cu 1 11.000 5.517 5.517 -0.000 -0.033
122 O 2 6.000 2.646 2.646 -0.000 0.709
123 Cu 1 11.000 5.675 5.675 -0.000 -0.351
124 Cu 1 11.000 5.678 5.678 -0.000 -0.357
125 Cu 1 11.000 5.684 5.684 0.000 -0.368
126 O 2 6.000 2.630 2.630 0.000 0.739
127 Cu 1 11.000 5.675 5.675 -0.000 -0.351
128 Cu 1 11.000 5.700 5.700 0.000 -0.401
129 Cu 1 11.000 5.702 5.702 -0.000 -0.405
130 O 2 6.000 2.648 2.648 0.000 0.704
131 Cu 1 11.000 5.674 5.674 0.000 -0.347
132 Cu 1 11.000 5.677 5.677 -0.000 -0.353
133 Cu 1 11.000 5.684 5.684 -0.000 -0.368
134 O 2 6.000 2.634 2.634 0.000 0.732
135 Cu 1 11.000 5.672 5.672 0.000 -0.343
136 Cu 1 11.000 5.696 5.696 0.000 -0.392
137 Cu 1 11.000 5.697 5.697 0.000 -0.394
138 Cu 1 11.000 5.699 5.699 0.000 -0.398
139 O 2 6.000 2.649 2.649 -0.000 0.701
140 Cu 1 11.000 5.510 5.510 0.000 -0.020
141 O 2 6.000 2.646 2.646 0.000 0.708
142 Cu 1 11.000 5.679 5.679 0.000 -0.358
143 Cu 1 11.000 5.705 5.705 0.000 -0.409
144 Cu 1 11.000 5.696 5.696 0.000 -0.393
145 Cu 1 11.000 5.701 5.701 0.000 -0.402
146 O 2 6.000 2.647 2.647 -0.000 0.707
147 Cu 1 11.000 5.495 5.495 -0.000 0.009
148 O 2 6.000 2.641 2.641 -0.000 0.719
149 O 2 6.000 2.750 2.750 -0.000 0.499
150 Cu 1 11.000 5.670 5.670 0.000 -0.341
151 Cu 1 11.000 5.675 5.675 0.000 -0.350
152 Cu 1 11.000 5.682 5.682 0.000 -0.365
153 O 2 6.000 2.632 2.632 -0.000 0.736
154 Cu 1 11.000 5.512 5.512 -0.000 -0.023
155 O 2 6.000 2.645 2.645 -0.000 0.711
156 O 2 6.000 2.751 2.751 0.000 0.497
157 Cu 1 11.000 5.694 5.694 -0.000 -0.388
158 Cu 1 11.000 5.675 5.675 0.000 -0.349
159 Cu 1 11.000 5.678 5.678 -0.000 -0.355
160 Cu 1 11.000 5.688 5.688 0.000 -0.376
161 O 2 6.000 2.634 2.634 0.000 0.732
162 Cu 1 11.000 5.675 5.675 0.000 -0.351
163 Cu 1 11.000 5.700 5.700 0.000 -0.401
164 Cu 1 11.000 5.703 5.703 0.000 -0.406
165 O 2 6.000 2.648 2.648 -0.000 0.704
166 Cu 1 11.000 5.674 5.674 0.000 -0.347
167 Cu 1 11.000 5.676 5.676 0.000 -0.351
168 Cu 1 11.000 5.689 5.689 -0.000 -0.378
169 O 2 6.000 2.633 2.633 0.000 0.733
170 Cu 1 11.000 5.677 5.677 -0.000 -0.355
171 Cu 1 11.000 5.697 5.697 -0.000 -0.393
172 Cu 1 11.000 5.697 5.697 0.000 -0.393
173 Cu 1 11.000 5.701 5.701 0.000 -0.402
174 O 2 6.000 2.649 2.649 -0.000 0.703
175 Cu 1 11.000 5.509 5.509 0.000 -0.018
176 O 2 6.000 2.645 2.645 -0.000 0.710
177 O 2 6.000 2.751 2.751 0.000 0.498
178 Cu 1 11.000 5.515 5.515 -0.000 -0.031
179 O 2 6.000 2.646 2.646 -0.000 0.708
180 O 2 6.000 2.753 2.753 -0.000 0.495
181 Cu 1 11.000 5.673 5.673 0.000 -0.347
182 O 2 6.000 2.633 2.633 0.000 0.734
183 Cu 1 11.000 5.672 5.672 0.000 -0.344
184 Cu 1 11.000 5.697 5.697 0.000 -0.393
185 Cu 1 11.000 5.690 5.690 0.000 -0.380
186 Cu 1 11.000 5.700 5.700 0.000 -0.401
187 O 2 6.000 2.651 2.651 -0.000 0.699
188 O 2 6.000 2.755 2.755 0.000 0.490
189 Cu 1 11.000 5.698 5.698 0.000 -0.395
190 Cu 1 11.000 5.499 5.499 0.000 0.002
191 O 2 6.000 2.646 2.646 -0.000 0.708
192 Cu 1 11.000 5.669 5.669 0.000 -0.338
193 O 2 6.000 2.634 2.634 0.000 0.731
194 Cu 1 11.000 5.679 5.679 -0.000 -0.359
195 Cu 1 11.000 5.703 5.703 0.000 -0.405
196 Cu 1 11.000 5.699 5.699 0.000 -0.397
197 O 2 6.000 2.648 2.648 -0.000 0.704
198 Cu 1 11.000 5.673 5.673 -0.000 -0.345
199 Cu 1 11.000 5.698 5.698 -0.000 -0.397
200 Cu 1 11.000 5.690 5.690 0.000 -0.380
201 Cu 1 11.000 5.700 5.700 0.000 -0.400
202 O 2 6.000 2.649 2.649 0.000 0.702
203 Cu 1 11.000 5.519 5.519 -0.000 -0.038
204 O 2 6.000 2.647 2.647 -0.000 0.705
205 O 2 6.000 2.749 2.749 -0.000 0.503
206 Cu 1 11.000 5.671 5.671 0.000 -0.342
207 O 2 6.000 2.633 2.633 -0.000 0.735
208 Cu 1 11.000 5.678 5.678 -0.000 -0.357
209 Cu 1 11.000 5.689 5.689 -0.000 -0.378
210 Cu 1 11.000 5.675 5.675 0.000 -0.349
211 Cu 1 11.000 5.685 5.685 -0.000 -0.370
212 Cu 1 11.000 5.676 5.676 0.000 -0.352
213 Cu 1 11.000 5.683 5.683 0.000 -0.366
214 O 2 6.000 2.751 2.751 -0.000 0.497
215 O 2 6.000 2.753 2.753 0.000 0.495
216 O 2 6.000 2.751 2.751 -0.000 0.498
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.724
47 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.736
118 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.735
121 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.721
125 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.722
133 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.734
140 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.726
144 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.742
147 2 0.008 0.008 0.008 0.008 0.008 0.041
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.721
152 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.737
154 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.723
157 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.722
160 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.730
164 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.735
175 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.735
178 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.945 0.945 0.945 0.945 0.945 4.723
185 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.945 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.735
203 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.721
209 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.720
211 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.721
213 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.724
47 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.736
118 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.735
121 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.721
125 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.722
133 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.734
140 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.726
144 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.742
147 2 0.008 0.008 0.008 0.008 0.008 0.041
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.721
152 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.737
154 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.945 0.945 0.945 0.945 0.945 4.723
157 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.722
160 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.730
164 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.735
175 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.735
178 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.945 0.945 0.945 0.945 0.945 4.723
185 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.945 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.735
203 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.721
209 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.720
211 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.721
213 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.612878234112941
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -8065.6128782341
Real energy change = -0.0048174242
Predicted change in energy = -0.0011491756
Scaling factor = 0.0000000000
Step size = 0.0131223615
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 225.723
Convergence check :
Max. step size = 0.0131223615
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0018833051
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0119717520
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0015324296
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.5 0.01067754 -8065.6196741925 -8.07E+03
2 Broy./Diag. 0.10E+00 10.6 0.00171584 -8065.6215314160 -1.86E-03
3 Broy./Diag. 0.10E+00 10.6 0.00527712 -8065.6257842786 -4.25E-03
4 Broy./Diag. 0.10E+00 10.4 0.00058722 -8065.6257334171 5.09E-05
5 Broy./Diag. 0.10E+00 11.0 0.00123042 -8065.6361901593 -1.05E-02
6 Broy./Diag. 0.10E+00 10.6 0.00027385 -8065.6427143061 -6.52E-03
7 Broy./Diag. 0.10E+00 11.1 0.00038816 -8065.6373951784 5.32E-03
8 Broy./Diag. 0.10E+00 11.1 0.00013473 -8065.6316502853 5.74E-03
9 Broy./Diag. 0.10E+00 10.7 0.00010108 -8065.6291838534 2.47E-03
10 Broy./Diag. 0.10E+00 11.7 0.00008394 -8065.6284959493 6.88E-04
11 Broy./Diag. 0.10E+00 10.9 0.00003999 -8065.6295659782 -1.07E-03
12 Broy./Diag. 0.10E+00 10.7 0.00003143 -8065.6299176126 -3.52E-04
13 Broy./Diag. 0.10E+00 11.4 0.00001022 -8065.6293077388 6.10E-04
14 Broy./Diag. 0.10E+00 11.4 0.00002091 -8065.6288931010 4.15E-04
15 Broy./Diag. 0.10E+00 11.2 0.00000934 -8065.6284671708 4.26E-04
16 Broy./Diag. 0.10E+00 11.2 0.00001965 -8065.6283474895 1.20E-04
17 Broy./Diag. 0.10E+00 11.1 0.00000284 -8065.6284219016 -7.44E-05
18 Broy./Diag. 0.10E+00 11.1 0.00001330 -8065.6285953339 -1.73E-04
19 Broy./Diag. 0.10E+00 11.2 0.00000138 -8065.6286661803 -7.08E-05
20 Broy./Diag. 0.10E+00 10.8 0.00000915 -8065.6287245090 -5.83E-05
21 Broy./Diag. 0.10E+00 11.4 0.00000186 -8065.6287513790 -2.69E-05
22 Broy./Diag. 0.10E+00 11.1 0.00000338 -8065.6285654799 1.86E-04
23 Broy./Diag. 0.10E+00 11.7 0.00000177 -8065.6283940752 1.71E-04
24 Broy./Diag. 0.10E+00 11.3 0.00000151 -8065.6284139646 -1.99E-05
25 Broy./Diag. 0.10E+00 11.5 0.00000106 -8065.6284679546 -5.40E-05
26 Broy./Diag. 0.10E+00 11.9 0.00000076 -8065.6285356752 -6.77E-05
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -2015.9997261895 0.0002738105
Core density on regular grids: 2015.9999819621 -0.0000180379
Total charge density on r-space grids: 0.0002557726
Total charge density g-space grids: 0.0002557726
Overlap energy of the core charge distribution: 0.00001548390953
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.63778574549633
Hartree energy: 1542.61544824626799
Exchange-correlation energy: -1374.65887451717867
Dispersion energy: -1.52921909461307
DFT+U energy: 11.19256129610004
Total energy: -8065.62853567520779
Integrated absolute spin density : 0.0000987389
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.373000 5.373000 0.254000 0.000000
2 O 2 3.240055 3.240055 -0.480111 -0.000000
3 O 2 3.235638 3.235638 -0.471275 -0.000000
4 Cu 1 5.413132 5.413132 0.173736 -0.000000
5 Cu 1 5.412794 5.412795 0.174411 -0.000000
6 Cu 1 5.412818 5.412818 0.174365 -0.000000
7 O 2 3.242342 3.242341 -0.484683 0.000000
8 Cu 1 5.293043 5.293043 0.413914 -0.000000
9 Cu 1 5.382406 5.382406 0.235187 0.000000
10 Cu 1 5.384654 5.384654 0.230692 0.000000
11 Cu 1 5.384716 5.384716 0.230568 0.000000
12 O 2 3.236089 3.236089 -0.472178 0.000000
13 Cu 1 5.413039 5.413039 0.173922 -0.000000
14 Cu 1 5.412855 5.412855 0.174290 -0.000000
15 O 2 3.242349 3.242349 -0.484698 0.000000
16 Cu 1 5.412957 5.412957 0.174087 -0.000000
17 Cu 1 5.412883 5.412883 0.174235 -0.000000
18 Cu 1 5.412921 5.412921 0.174158 -0.000000
19 O 2 3.242411 3.242411 -0.484822 -0.000000
20 Cu 1 5.293091 5.293091 0.413819 -0.000000
21 Cu 1 5.382671 5.382671 0.234657 0.000000
22 Cu 1 5.384207 5.384207 0.231586 -0.000000
23 Cu 1 5.383558 5.383557 0.232885 0.000000
24 O 2 3.236274 3.236274 -0.472548 0.000000
25 Cu 1 5.373744 5.373744 0.252513 0.000000
26 O 2 3.240230 3.240230 -0.480460 0.000000
27 O 2 3.236446 3.236447 -0.472893 -0.000000
28 Cu 1 5.292874 5.292874 0.414253 -0.000000
29 Cu 1 5.383168 5.383168 0.233665 -0.000000
30 Cu 1 5.385685 5.385685 0.228629 -0.000000
31 Cu 1 5.383862 5.383862 0.232276 -0.000000
32 O 2 3.236163 3.236163 -0.472326 0.000000
33 Cu 1 5.371382 5.371381 0.257237 0.000000
34 O 2 3.240028 3.240028 -0.480055 0.000000
35 O 2 3.234894 3.234894 -0.469788 -0.000000
36 Cu 1 5.412891 5.412891 0.174219 -0.000000
37 O 2 3.235877 3.235877 -0.471754 -0.000000
38 Cu 1 5.413074 5.413074 0.173852 -0.000000
39 Cu 1 5.412882 5.412882 0.174237 -0.000000
40 Cu 1 5.412907 5.412907 0.174186 -0.000000
41 O 2 3.242360 3.242359 -0.484719 0.000000
42 Cu 1 5.293034 5.293034 0.413931 -0.000000
43 Cu 1 5.382832 5.382832 0.234336 -0.000000
44 Cu 1 5.384983 5.384984 0.230033 -0.000000
45 Cu 1 5.382891 5.382891 0.234217 -0.000000
46 O 2 3.236408 3.236407 -0.472815 0.000000
47 Cu 1 5.373147 5.373146 0.253707 0.000000
48 O 2 3.240123 3.240123 -0.480246 -0.000000
49 Cu 1 5.412856 5.412856 0.174288 -0.000000
50 Cu 1 5.412822 5.412822 0.174356 0.000000
51 O 2 3.242372 3.242372 -0.484744 -0.000000
52 Cu 1 5.293113 5.293113 0.413774 0.000000
53 Cu 1 5.382507 5.382507 0.234986 -0.000000
54 Cu 1 5.384896 5.384896 0.230207 -0.000000
55 Cu 1 5.384688 5.384688 0.230624 0.000000
56 O 2 3.236143 3.236142 -0.472285 0.000000
57 Cu 1 5.373422 5.373422 0.253155 0.000000
58 O 2 3.240065 3.240065 -0.480129 0.000000
59 O 2 3.235043 3.235043 -0.470085 0.000000
60 Cu 1 5.413001 5.413001 0.173998 -0.000000
61 Cu 1 5.412821 5.412821 0.174358 -0.000000
62 Cu 1 5.412800 5.412800 0.174400 -0.000000
63 O 2 3.242390 3.242390 -0.484781 0.000000
64 Cu 1 5.372769 5.372769 0.254462 0.000000
65 O 2 3.240028 3.240028 -0.480057 -0.000000
66 O 2 3.235391 3.235391 -0.470781 -0.000000
67 Cu 1 5.412970 5.412970 0.174061 -0.000000
68 Cu 1 5.292919 5.292919 0.414162 -0.000000
69 Cu 1 5.382286 5.382285 0.235429 0.000000
70 Cu 1 5.384821 5.384821 0.230359 -0.000000
71 Cu 1 5.385206 5.385206 0.229587 0.000000
72 O 2 3.236091 3.236091 -0.472182 0.000000
73 Cu 1 5.383395 5.383395 0.233209 0.000000
74 Cu 1 5.372749 5.372749 0.254502 0.000000
75 O 2 3.240074 3.240074 -0.480148 0.000000
76 O 2 3.235088 3.235088 -0.470175 -0.000000
77 Cu 1 5.372670 5.372670 0.254660 0.000000
78 O 2 3.239996 3.239996 -0.479992 -0.000000
79 O 2 3.234893 3.234893 -0.469786 -0.000000
80 Cu 1 5.382988 5.382988 0.234024 0.000000
81 O 2 3.236292 3.236292 -0.472584 -0.000000
82 Cu 1 5.383020 5.383020 0.233961 0.000000
83 Cu 1 5.372469 5.372469 0.255061 0.000000
84 O 2 3.240076 3.240076 -0.480152 0.000000
85 Cu 1 5.293089 5.293089 0.413823 0.000000
86 Cu 1 5.384984 5.384984 0.230032 0.000000
87 Cu 1 5.384484 5.384484 0.231032 0.000000
88 O 2 3.235944 3.235944 -0.471889 -0.000000
89 Cu 1 5.412989 5.412989 0.174022 -0.000000
90 Cu 1 5.412711 5.412711 0.174579 -0.000000
91 Cu 1 5.412795 5.412795 0.174409 0.000000
92 O 2 3.242394 3.242394 -0.484789 0.000000
93 Cu 1 5.413074 5.413074 0.173852 -0.000000
94 Cu 1 5.412780 5.412780 0.174440 -0.000000
95 O 2 3.242382 3.242382 -0.484764 0.000000
96 Cu 1 5.413250 5.413250 0.173500 -0.000000
97 Cu 1 5.412862 5.412862 0.174275 -0.000000
98 Cu 1 5.412895 5.412895 0.174210 -0.000000
99 O 2 3.242358 3.242358 -0.484717 0.000000
100 Cu 1 5.292893 5.292893 0.414214 -0.000000
101 Cu 1 5.384554 5.384554 0.230891 -0.000000
102 Cu 1 5.385141 5.385141 0.229717 0.000000
103 O 2 3.235950 3.235950 -0.471900 0.000000
104 Cu 1 5.413067 5.413067 0.173866 -0.000000
105 Cu 1 5.292825 5.292825 0.414350 -0.000000
106 Cu 1 5.385891 5.385891 0.228218 -0.000000
107 Cu 1 5.383795 5.383795 0.232410 -0.000000
108 O 2 3.236246 3.236246 -0.472492 0.000000
109 Cu 1 5.384776 5.384776 0.230449 -0.000000
110 Cu 1 5.384243 5.384243 0.231514 0.000000
111 Cu 1 5.397435 5.397435 0.205130 -0.000000
112 O 2 3.226641 3.226642 -0.453283 -0.000001
113 Cu 1 5.388891 5.388891 0.222217 0.000000
114 Cu 1 5.408638 5.408638 0.182725 0.000000
115 Cu 1 5.404929 5.404929 0.190142 0.000000
116 Cu 1 5.401360 5.401359 0.197281 0.000000
117 O 2 3.245520 3.245520 -0.491039 -0.000000
118 Cu 1 5.284538 5.284539 0.430923 -0.000000
119 O 2 3.231950 3.231950 -0.463901 0.000000
120 Cu 1 5.400810 5.400810 0.198379 0.000000
121 Cu 1 5.280567 5.280567 0.438866 -0.000000
122 O 2 3.231816 3.231815 -0.463631 0.000001
123 Cu 1 5.385538 5.385538 0.228923 0.000000
124 Cu 1 5.384015 5.384015 0.231969 -0.000000
125 Cu 1 5.395693 5.395693 0.208614 -0.000000
126 O 2 3.226725 3.226725 -0.453450 -0.000000
127 Cu 1 5.388565 5.388565 0.222870 0.000000
128 Cu 1 5.413310 5.413310 0.173380 0.000000
129 Cu 1 5.396758 5.396758 0.206484 0.000000
130 O 2 3.246356 3.246356 -0.492712 -0.000001
131 Cu 1 5.381098 5.381098 0.237804 0.000000
132 Cu 1 5.383429 5.383429 0.233142 0.000000
133 Cu 1 5.394883 5.394884 0.210233 -0.000000
134 O 2 3.228999 3.229000 -0.457999 -0.000001
135 Cu 1 5.388069 5.388068 0.223863 0.000000
136 Cu 1 5.417982 5.417982 0.164036 0.000000
137 Cu 1 5.404506 5.404506 0.190989 -0.000000
138 Cu 1 5.405609 5.405609 0.188783 -0.000000
139 O 2 3.244454 3.244454 -0.488907 0.000000
140 Cu 1 5.285004 5.285004 0.429993 0.000000
141 O 2 3.230499 3.230499 -0.460998 0.000000
142 Cu 1 5.390576 5.390576 0.218848 0.000000
143 Cu 1 5.409131 5.409131 0.181739 0.000000
144 Cu 1 5.403781 5.403781 0.192439 -0.000000
145 Cu 1 5.397786 5.397786 0.204428 -0.000000
146 O 2 3.245046 3.245045 -0.490091 0.000000
147 Cu 1 5.288639 5.288639 0.422722 -0.000000
148 O 2 3.229659 3.229659 -0.459317 0.000000
149 O 2 3.228599 3.228598 -0.457198 0.000001
150 Cu 1 5.382270 5.382270 0.235460 -0.000000
151 Cu 1 5.383132 5.383132 0.233736 -0.000000
152 Cu 1 5.396287 5.396288 0.207425 -0.000000
153 O 2 3.227964 3.227964 -0.455928 0.000000
154 Cu 1 5.281546 5.281546 0.436907 -0.000000
155 O 2 3.231680 3.231679 -0.463359 0.000001
156 O 2 3.233183 3.233183 -0.466366 -0.000000
157 Cu 1 5.406358 5.406358 0.187284 -0.000000
158 Cu 1 5.382747 5.382748 0.234505 -0.000000
159 Cu 1 5.381796 5.381796 0.236409 0.000000
160 Cu 1 5.394573 5.394573 0.210855 -0.000000
161 O 2 3.228543 3.228544 -0.457086 -0.000001
162 Cu 1 5.389099 5.389099 0.221802 0.000000
163 Cu 1 5.414406 5.414406 0.171188 0.000000
164 Cu 1 5.399910 5.399910 0.200180 -0.000000
165 O 2 3.245758 3.245758 -0.491516 -0.000000
166 Cu 1 5.383688 5.383688 0.232623 -0.000000
167 Cu 1 5.387122 5.387123 0.225755 -0.000000
168 Cu 1 5.395846 5.395847 0.208307 -0.000000
169 O 2 3.227802 3.227802 -0.455604 -0.000000
170 Cu 1 5.388336 5.388336 0.223328 0.000000
171 Cu 1 5.419712 5.419712 0.160575 0.000000
172 Cu 1 5.398496 5.398496 0.203008 0.000000
173 Cu 1 5.402120 5.402120 0.195759 0.000000
174 O 2 3.244098 3.244098 -0.488196 -0.000000
175 Cu 1 5.282623 5.282623 0.434753 -0.000000
176 O 2 3.233143 3.233143 -0.466286 0.000001
177 O 2 3.232127 3.232127 -0.464254 -0.000000
178 Cu 1 5.282077 5.282076 0.435847 0.000000
179 O 2 3.231223 3.231222 -0.462445 0.000001
180 O 2 3.232822 3.232822 -0.465644 -0.000000
181 Cu 1 5.381709 5.381709 0.236583 -0.000000
182 O 2 3.227859 3.227859 -0.455718 -0.000000
183 Cu 1 5.388231 5.388231 0.223538 0.000000
184 Cu 1 5.416777 5.416777 0.166446 0.000000
185 Cu 1 5.401466 5.401466 0.197068 -0.000000
186 Cu 1 5.401249 5.401249 0.197502 -0.000000
187 O 2 3.246236 3.246236 -0.492472 0.000000
188 O 2 3.230278 3.230278 -0.460556 -0.000000
189 Cu 1 5.405239 5.405239 0.189522 -0.000000
190 Cu 1 5.287071 5.287071 0.425858 -0.000000
191 O 2 3.230971 3.230970 -0.461941 0.000000
192 Cu 1 5.384847 5.384847 0.230306 -0.000000
193 O 2 3.227711 3.227711 -0.455421 -0.000000
194 Cu 1 5.390987 5.390986 0.218027 0.000000
195 Cu 1 5.412391 5.412391 0.175217 0.000000
196 Cu 1 5.395948 5.395948 0.208105 0.000000
197 O 2 3.244669 3.244670 -0.489339 -0.000000
198 Cu 1 5.386637 5.386637 0.226725 0.000000
199 Cu 1 5.409108 5.409107 0.181785 0.000000
200 Cu 1 5.401018 5.401018 0.197964 -0.000000
201 Cu 1 5.403693 5.403693 0.192613 -0.000000
202 O 2 3.247189 3.247190 -0.494379 -0.000000
203 Cu 1 5.278947 5.278947 0.442107 -0.000000
204 O 2 3.232933 3.232932 -0.465865 0.000001
205 O 2 3.233950 3.233949 -0.467898 0.000001
206 Cu 1 5.384394 5.384395 0.231211 -0.000000
207 O 2 3.228366 3.228366 -0.456733 0.000000
208 Cu 1 5.385108 5.385107 0.229785 0.000000
209 Cu 1 5.396328 5.396328 0.207343 -0.000000
210 Cu 1 5.384326 5.384326 0.231349 -0.000000
211 Cu 1 5.394779 5.394779 0.210441 -0.000000
212 Cu 1 5.383358 5.383358 0.233283 0.000000
213 Cu 1 5.396691 5.396692 0.206617 -0.000000
214 O 2 3.230603 3.230603 -0.461206 0.000000
215 O 2 3.231416 3.231416 -0.462833 -0.000000
216 O 2 3.233938 3.233938 -0.467877 0.000000
# Total charge and spin 1008.000000 1008.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.691 5.691 0.000 -0.381
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.625 2.625 0.000 0.750
4 Cu 1 11.000 5.714 5.714 -0.000 -0.429
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.428
7 O 2 6.000 2.735 2.735 0.000 0.529
8 Cu 1 11.000 5.499 5.499 -0.000 0.001
9 Cu 1 11.000 5.690 5.690 0.000 -0.379
10 Cu 1 11.000 5.689 5.689 -0.000 -0.378
11 Cu 1 11.000 5.690 5.690 -0.000 -0.379
12 O 2 6.000 2.621 2.621 0.000 0.758
13 Cu 1 11.000 5.714 5.714 -0.000 -0.429
14 Cu 1 11.000 5.714 5.714 -0.000 -0.428
15 O 2 6.000 2.735 2.735 0.000 0.529
16 Cu 1 11.000 5.714 5.714 -0.000 -0.429
17 Cu 1 11.000 5.714 5.714 -0.000 -0.428
18 Cu 1 11.000 5.714 5.714 -0.000 -0.429
19 O 2 6.000 2.736 2.736 -0.000 0.529
20 Cu 1 11.000 5.499 5.499 -0.000 0.001
21 Cu 1 11.000 5.690 5.690 0.000 -0.380
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.690 5.690 0.000 -0.380
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.692 5.692 -0.000 -0.385
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.625 2.625 -0.000 0.750
28 Cu 1 11.000 5.499 5.499 -0.000 0.002
29 Cu 1 11.000 5.690 5.690 -0.000 -0.380
30 Cu 1 11.000 5.689 5.689 -0.000 -0.379
31 Cu 1 11.000 5.690 5.690 -0.000 -0.379
32 O 2 6.000 2.621 2.621 0.000 0.758
33 Cu 1 11.000 5.688 5.688 0.000 -0.377
34 O 2 6.000 2.620 2.620 0.000 0.760
35 O 2 6.000 2.626 2.626 -0.000 0.748
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.624 2.624 -0.000 0.751
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.429
41 O 2 6.000 2.735 2.735 0.000 0.529
42 Cu 1 11.000 5.499 5.499 -0.000 0.002
43 Cu 1 11.000 5.690 5.690 -0.000 -0.380
44 Cu 1 11.000 5.690 5.690 -0.000 -0.379
45 Cu 1 11.000 5.690 5.690 0.000 -0.380
46 O 2 6.000 2.621 2.621 0.000 0.758
47 Cu 1 11.000 5.691 5.691 0.000 -0.382
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.428
50 Cu 1 11.000 5.714 5.714 -0.000 -0.428
51 O 2 6.000 2.735 2.735 -0.000 0.529
52 Cu 1 11.000 5.499 5.499 0.000 0.001
53 Cu 1 11.000 5.689 5.689 -0.000 -0.379
54 Cu 1 11.000 5.689 5.689 -0.000 -0.378
55 Cu 1 11.000 5.690 5.690 -0.000 -0.380
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.692 5.692 0.000 -0.384
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.625 2.625 0.000 0.750
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.529
64 Cu 1 11.000 5.690 5.690 0.000 -0.381
65 O 2 6.000 2.620 2.620 0.000 0.760
66 O 2 6.000 2.624 2.624 -0.000 0.751
67 Cu 1 11.000 5.714 5.714 -0.000 -0.428
68 Cu 1 11.000 5.499 5.499 -0.000 0.002
69 Cu 1 11.000 5.690 5.690 0.000 -0.380
70 Cu 1 11.000 5.690 5.690 -0.000 -0.379
71 Cu 1 11.000 5.690 5.690 -0.000 -0.379
72 O 2 6.000 2.621 2.621 0.000 0.758
73 Cu 1 11.000 5.689 5.689 0.000 -0.379
74 Cu 1 11.000 5.691 5.691 -0.000 -0.383
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.626 2.626 0.000 0.748
77 Cu 1 11.000 5.690 5.690 0.000 -0.379
78 O 2 6.000 2.620 2.620 -0.000 0.760
79 O 2 6.000 2.624 2.624 -0.000 0.752
80 Cu 1 11.000 5.690 5.690 0.000 -0.381
81 O 2 6.000 2.626 2.626 -0.000 0.748
82 Cu 1 11.000 5.690 5.690 0.000 -0.380
83 Cu 1 11.000 5.690 5.690 0.000 -0.380
84 O 2 6.000 2.620 2.620 0.000 0.760
85 Cu 1 11.000 5.499 5.499 0.000 0.001
86 Cu 1 11.000 5.689 5.689 -0.000 -0.379
87 Cu 1 11.000 5.690 5.690 -0.000 -0.380
88 O 2 6.000 2.621 2.621 0.000 0.758
89 Cu 1 11.000 5.714 5.714 -0.000 -0.429
90 Cu 1 11.000 5.714 5.714 -0.000 -0.428
91 Cu 1 11.000 5.714 5.714 -0.000 -0.428
92 O 2 6.000 2.736 2.736 0.000 0.529
93 Cu 1 11.000 5.714 5.714 -0.000 -0.429
94 Cu 1 11.000 5.714 5.714 -0.000 -0.428
95 O 2 6.000 2.736 2.736 0.000 0.529
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.529
100 Cu 1 11.000 5.499 5.499 -0.000 0.002
101 Cu 1 11.000 5.690 5.690 -0.000 -0.380
102 Cu 1 11.000 5.689 5.689 -0.000 -0.379
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.429
105 Cu 1 11.000 5.499 5.499 -0.000 0.002
106 Cu 1 11.000 5.690 5.690 -0.000 -0.380
107 Cu 1 11.000 5.690 5.690 -0.000 -0.380
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.672 5.672 -0.000 -0.343
110 Cu 1 11.000 5.679 5.679 0.000 -0.358
111 Cu 1 11.000 5.691 5.691 -0.000 -0.383
112 O 2 6.000 2.631 2.631 -0.000 0.739
113 Cu 1 11.000 5.673 5.673 0.000 -0.347
114 Cu 1 11.000 5.697 5.697 0.000 -0.394
115 Cu 1 11.000 5.694 5.694 0.000 -0.388
116 Cu 1 11.000 5.704 5.704 0.000 -0.407
117 O 2 6.000 2.650 2.650 -0.000 0.699
118 Cu 1 11.000 5.508 5.508 -0.000 -0.016
119 O 2 6.000 2.647 2.647 0.000 0.706
120 Cu 1 11.000 5.692 5.692 0.000 -0.383
121 Cu 1 11.000 5.510 5.510 -0.000 -0.020
122 O 2 6.000 2.649 2.649 0.000 0.701
123 Cu 1 11.000 5.675 5.675 0.000 -0.351
124 Cu 1 11.000 5.677 5.677 -0.000 -0.354
125 Cu 1 11.000 5.689 5.689 0.000 -0.379
126 O 2 6.000 2.629 2.629 -0.000 0.742
127 Cu 1 11.000 5.673 5.673 0.000 -0.346
128 Cu 1 11.000 5.697 5.697 0.000 -0.394
129 Cu 1 11.000 5.703 5.703 0.000 -0.406
130 O 2 6.000 2.646 2.646 -0.000 0.708
131 Cu 1 11.000 5.673 5.673 -0.000 -0.346
132 Cu 1 11.000 5.675 5.675 0.000 -0.349
133 Cu 1 11.000 5.688 5.688 0.000 -0.376
134 O 2 6.000 2.631 2.631 -0.000 0.737
135 Cu 1 11.000 5.671 5.671 -0.000 -0.343
136 Cu 1 11.000 5.697 5.697 -0.000 -0.393
137 Cu 1 11.000 5.699 5.699 -0.000 -0.397
138 Cu 1 11.000 5.702 5.702 -0.000 -0.403
139 O 2 6.000 2.651 2.651 0.000 0.699
140 Cu 1 11.000 5.510 5.510 -0.000 -0.019
141 O 2 6.000 2.647 2.647 0.000 0.707
142 Cu 1 11.000 5.679 5.679 0.000 -0.357
143 Cu 1 11.000 5.702 5.702 0.000 -0.403
144 Cu 1 11.000 5.697 5.697 0.000 -0.394
145 Cu 1 11.000 5.703 5.703 -0.000 -0.407
146 O 2 6.000 2.650 2.650 0.000 0.701
147 Cu 1 11.000 5.492 5.492 0.000 0.016
148 O 2 6.000 2.643 2.643 0.000 0.714
149 O 2 6.000 2.750 2.750 0.000 0.500
150 Cu 1 11.000 5.670 5.670 -0.000 -0.340
151 Cu 1 11.000 5.675 5.675 -0.000 -0.351
152 Cu 1 11.000 5.687 5.687 0.000 -0.375
153 O 2 6.000 2.632 2.632 -0.000 0.736
154 Cu 1 11.000 5.509 5.509 -0.000 -0.019
155 O 2 6.000 2.649 2.649 0.000 0.701
156 O 2 6.000 2.754 2.754 0.000 0.492
157 Cu 1 11.000 5.695 5.695 0.000 -0.391
158 Cu 1 11.000 5.677 5.677 -0.000 -0.355
159 Cu 1 11.000 5.676 5.676 0.000 -0.352
160 Cu 1 11.000 5.691 5.691 0.000 -0.382
161 O 2 6.000 2.631 2.631 -0.000 0.738
162 Cu 1 11.000 5.673 5.673 -0.000 -0.347
163 Cu 1 11.000 5.700 5.700 -0.000 -0.399
164 Cu 1 11.000 5.702 5.702 -0.000 -0.404
165 O 2 6.000 2.647 2.647 -0.000 0.705
166 Cu 1 11.000 5.675 5.675 -0.000 -0.350
167 Cu 1 11.000 5.677 5.677 -0.000 -0.354
168 Cu 1 11.000 5.692 5.692 0.000 -0.383
169 O 2 6.000 2.632 2.632 -0.000 0.737
170 Cu 1 11.000 5.675 5.675 0.000 -0.350
171 Cu 1 11.000 5.698 5.698 0.000 -0.395
172 Cu 1 11.000 5.696 5.696 0.000 -0.393
173 Cu 1 11.000 5.702 5.702 0.000 -0.404
174 O 2 6.000 2.647 2.647 -0.000 0.706
175 Cu 1 11.000 5.506 5.506 -0.000 -0.013
176 O 2 6.000 2.648 2.648 0.000 0.705
177 O 2 6.000 2.749 2.749 -0.000 0.502
178 Cu 1 11.000 5.512 5.512 -0.000 -0.023
179 O 2 6.000 2.648 2.648 0.000 0.703
180 O 2 6.000 2.752 2.752 -0.000 0.496
181 Cu 1 11.000 5.675 5.675 -0.000 -0.350
182 O 2 6.000 2.630 2.630 -0.000 0.739
183 Cu 1 11.000 5.671 5.671 -0.000 -0.342
184 Cu 1 11.000 5.696 5.696 -0.000 -0.392
185 Cu 1 11.000 5.694 5.694 0.000 -0.389
186 Cu 1 11.000 5.701 5.701 -0.000 -0.402
187 O 2 6.000 2.651 2.651 0.000 0.698
188 O 2 6.000 2.748 2.748 -0.000 0.503
189 Cu 1 11.000 5.700 5.700 0.000 -0.401
190 Cu 1 11.000 5.501 5.501 -0.000 -0.003
191 O 2 6.000 2.646 2.646 0.000 0.709
192 Cu 1 11.000 5.672 5.672 -0.000 -0.343
193 O 2 6.000 2.632 2.632 -0.000 0.735
194 Cu 1 11.000 5.678 5.678 0.000 -0.356
195 Cu 1 11.000 5.702 5.702 0.000 -0.404
196 Cu 1 11.000 5.700 5.700 -0.000 -0.399
197 O 2 6.000 2.649 2.649 -0.000 0.702
198 Cu 1 11.000 5.671 5.671 0.000 -0.342
199 Cu 1 11.000 5.695 5.695 0.000 -0.389
200 Cu 1 11.000 5.691 5.691 0.000 -0.383
201 Cu 1 11.000 5.703 5.703 -0.000 -0.406
202 O 2 6.000 2.648 2.648 -0.000 0.705
203 Cu 1 11.000 5.511 5.511 0.000 -0.022
204 O 2 6.000 2.652 2.652 0.000 0.695
205 O 2 6.000 2.757 2.757 0.000 0.487
206 Cu 1 11.000 5.672 5.672 -0.000 -0.343
207 O 2 6.000 2.632 2.632 0.000 0.735
208 Cu 1 11.000 5.677 5.677 0.000 -0.353
209 Cu 1 11.000 5.692 5.692 0.000 -0.383
210 Cu 1 11.000 5.675 5.675 -0.000 -0.350
211 Cu 1 11.000 5.688 5.688 0.000 -0.376
212 Cu 1 11.000 5.674 5.674 -0.000 -0.349
213 Cu 1 11.000 5.687 5.687 0.000 -0.375
214 O 2 6.000 2.751 2.751 -0.000 0.499
215 O 2 6.000 2.752 2.752 -0.000 0.496
216 O 2 6.000 2.756 2.756 0.000 0.488
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.724
47 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.737
118 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.737
121 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.721
125 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.010 0.010 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.945 0.945 0.945 0.945 0.945 4.723
132 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.721
133 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.736
140 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.725
144 2 0.012 0.011 0.011 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.742
147 2 0.008 0.008 0.008 0.008 0.008 0.041
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.737
154 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.722
157 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.012 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.736
175 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.736
178 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.722
185 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.737
203 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.721
209 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.720
211 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.720
213 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.724
47 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.737
118 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.737
121 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.721
125 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.010 0.010 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.945 0.945 0.945 0.945 0.945 4.723
132 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.721
133 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.736
140 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.725
144 2 0.012 0.011 0.011 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.742
147 2 0.008 0.008 0.008 0.008 0.008 0.041
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.737
154 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.722
157 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.012 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.736
175 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.736
178 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.722
185 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.737
203 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.721
209 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.720
211 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.720
213 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.628472288331068
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -8065.6284722883
Real energy change = -0.0155940542
Predicted change in energy = -0.0043632441
Scaling factor = 0.0000000000
Step size = 0.0673087342
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 303.458
Convergence check :
Max. step size = 0.0673087342
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0087924316
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0064788342
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0013388237
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.7 0.01554231 -8065.6350025662 -8.07E+03
2 Broy./Diag. 0.10E+00 11.0 0.00296627 -8065.5964539411 3.85E-02
3 Broy./Diag. 0.10E+00 10.7 0.00905224 -8065.6066492193 -1.02E-02
4 Broy./Diag. 0.10E+00 11.3 0.00082660 -8065.6280709492 -2.14E-02
5 Broy./Diag. 0.10E+00 10.8 0.00181929 -8065.6186884214 9.38E-03
6 Broy./Diag. 0.10E+00 11.0 0.00036535 -8065.6146870814 4.00E-03
7 Broy./Diag. 0.10E+00 10.5 0.00054135 -8065.6183360974 -3.65E-03
8 Broy./Diag. 0.10E+00 10.9 0.00022482 -8065.6235943330 -5.26E-03
9 Broy./Diag. 0.10E+00 10.5 0.00018328 -8065.6282097689 -4.62E-03
10 Broy./Diag. 0.10E+00 11.0 0.00009635 -8065.6304993533 -2.29E-03
11 Broy./Diag. 0.10E+00 10.9 0.00005236 -8065.6294821334 1.02E-03
12 Broy./Diag. 0.10E+00 11.0 0.00003829 -8065.6292155973 2.67E-04
13 Broy./Diag. 0.10E+00 11.3 0.00001457 -8065.6301148731 -8.99E-04
14 Broy./Diag. 0.10E+00 11.4 0.00001854 -8065.6306444371 -5.30E-04
15 Broy./Diag. 0.10E+00 10.8 0.00001244 -8065.6310611255 -4.17E-04
16 Broy./Diag. 0.10E+00 11.4 0.00001701 -8065.6312459141 -1.85E-04
17 Broy./Diag. 0.10E+00 11.2 0.00000560 -8065.6313497626 -1.04E-04
18 Broy./Diag. 0.10E+00 11.2 0.00001263 -8065.6311493558 2.00E-04
19 Broy./Diag. 0.10E+00 12.2 0.00000348 -8065.6310318219 1.18E-04
20 Broy./Diag. 0.10E+00 11.2 0.00001045 -8065.6309739760 5.78E-05
21 Broy./Diag. 0.10E+00 11.9 0.00000282 -8065.6309724710 1.50E-06
22 Broy./Diag. 0.10E+00 11.8 0.00000848 -8065.6312166014 -2.44E-04
23 Broy./Diag. 0.10E+00 11.2 0.00000269 -8065.6315218959 -3.05E-04
24 Broy./Diag. 0.10E+00 11.8 0.00000254 -8065.6314848961 3.70E-05
25 Broy./Diag. 0.10E+00 12.3 0.00000193 -8065.6314017887 8.31E-05
26 Broy./Diag. 0.10E+00 11.8 0.00000146 -8065.6313095128 9.23E-05
27 Broy./Diag. 0.10E+00 11.8 0.00000181 -8065.6313053442 4.17E-06
28 Broy./Diag. 0.10E+00 11.6 0.00000094 -8065.6314025556 -9.72E-05
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -2015.9997260531 0.0002739469
Core density on regular grids: 2015.9999819653 -0.0000180347
Total charge density on r-space grids: 0.0002559122
Total charge density g-space grids: 0.0002559122
Overlap energy of the core charge distribution: 0.00001541473947
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.63320223142318
Hartree energy: 1542.61607715147147
Exchange-correlation energy: -1374.65700139316368
Dispersion energy: -1.52919258039597
DFT+U energy: 11.19174945552311
Total energy: -8065.63140255559028
Integrated absolute spin density : 0.0001740450
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.372876 5.372877 0.254247 -0.000001
2 O 2 3.240058 3.240057 -0.480115 0.000000
3 O 2 3.235659 3.235658 -0.471317 0.000001
4 Cu 1 5.413128 5.413128 0.173744 0.000000
5 Cu 1 5.412806 5.412806 0.174388 0.000000
6 Cu 1 5.412831 5.412831 0.174338 0.000000
7 O 2 3.242344 3.242345 -0.484689 -0.000001
8 Cu 1 5.293037 5.293037 0.413925 0.000000
9 Cu 1 5.382461 5.382461 0.235078 -0.000000
10 Cu 1 5.384714 5.384714 0.230572 -0.000000
11 Cu 1 5.384790 5.384790 0.230420 -0.000000
12 O 2 3.236092 3.236091 -0.472183 0.000000
13 Cu 1 5.413036 5.413035 0.173929 0.000000
14 Cu 1 5.412844 5.412844 0.174312 -0.000000
15 O 2 3.242350 3.242350 -0.484699 -0.000000
16 Cu 1 5.412961 5.412961 0.174078 0.000000
17 Cu 1 5.412878 5.412878 0.174244 -0.000000
18 Cu 1 5.412913 5.412913 0.174175 -0.000000
19 O 2 3.242412 3.242412 -0.484824 0.000000
20 Cu 1 5.293093 5.293093 0.413814 0.000000
21 Cu 1 5.382687 5.382688 0.234625 -0.000000
22 Cu 1 5.384129 5.384129 0.231742 0.000000
23 Cu 1 5.383669 5.383670 0.232661 -0.000001
24 O 2 3.236262 3.236262 -0.472524 -0.000000
25 Cu 1 5.373523 5.373523 0.252953 0.000000
26 O 2 3.240205 3.240205 -0.480410 -0.000000
27 O 2 3.236497 3.236496 -0.472994 0.000001
28 Cu 1 5.292881 5.292881 0.414238 -0.000000
29 Cu 1 5.383126 5.383126 0.233749 -0.000000
30 Cu 1 5.385632 5.385631 0.228737 0.000000
31 Cu 1 5.383867 5.383867 0.232266 -0.000000
32 O 2 3.236193 3.236193 -0.472386 -0.000000
33 Cu 1 5.371198 5.371199 0.257603 -0.000000
34 O 2 3.240004 3.240004 -0.480008 -0.000000
35 O 2 3.234891 3.234891 -0.469782 0.000000
36 Cu 1 5.412887 5.412887 0.174226 0.000000
37 O 2 3.235795 3.235794 -0.471588 0.000001
38 Cu 1 5.413075 5.413075 0.173850 -0.000000
39 Cu 1 5.412887 5.412887 0.174225 0.000000
40 Cu 1 5.412900 5.412899 0.174201 0.000000
41 O 2 3.242362 3.242363 -0.484725 -0.000000
42 Cu 1 5.293022 5.293022 0.413956 0.000000
43 Cu 1 5.382802 5.382802 0.234397 0.000000
44 Cu 1 5.384893 5.384892 0.230215 0.000000
45 Cu 1 5.382987 5.382987 0.234026 -0.000000
46 O 2 3.236413 3.236413 -0.472827 -0.000000
47 Cu 1 5.372840 5.372840 0.254320 -0.000000
48 O 2 3.240082 3.240082 -0.480164 -0.000000
49 Cu 1 5.412865 5.412866 0.174269 -0.000000
50 Cu 1 5.412823 5.412823 0.174353 -0.000000
51 O 2 3.242372 3.242372 -0.484743 0.000000
52 Cu 1 5.293108 5.293108 0.413784 -0.000000
53 Cu 1 5.382526 5.382526 0.234947 0.000000
54 Cu 1 5.384911 5.384911 0.230177 -0.000000
55 Cu 1 5.384709 5.384709 0.230582 0.000000
56 O 2 3.236166 3.236166 -0.472332 -0.000000
57 Cu 1 5.373168 5.373168 0.253664 -0.000000
58 O 2 3.240053 3.240053 -0.480105 0.000000
59 O 2 3.235145 3.235145 -0.470289 -0.000000
60 Cu 1 5.413005 5.413004 0.173991 0.000000
61 Cu 1 5.412828 5.412828 0.174344 0.000000
62 Cu 1 5.412804 5.412804 0.174392 0.000000
63 O 2 3.242392 3.242393 -0.484785 -0.000001
64 Cu 1 5.372604 5.372604 0.254791 0.000000
65 O 2 3.240017 3.240017 -0.480034 0.000000
66 O 2 3.235404 3.235403 -0.470807 0.000001
67 Cu 1 5.412975 5.412975 0.174050 -0.000000
68 Cu 1 5.292926 5.292926 0.414148 0.000000
69 Cu 1 5.382295 5.382296 0.235409 -0.000001
70 Cu 1 5.384830 5.384831 0.230339 -0.000000
71 Cu 1 5.385215 5.385216 0.229569 -0.000000
72 O 2 3.236110 3.236110 -0.472219 0.000000
73 Cu 1 5.383419 5.383419 0.233162 -0.000000
74 Cu 1 5.372546 5.372546 0.254909 -0.000000
75 O 2 3.240063 3.240063 -0.480125 -0.000000
76 O 2 3.235166 3.235166 -0.470331 -0.000000
77 Cu 1 5.372482 5.372483 0.255035 -0.000000
78 O 2 3.239987 3.239986 -0.479973 0.000000
79 O 2 3.234812 3.234811 -0.469624 0.000001
80 Cu 1 5.382992 5.382993 0.234015 -0.000000
81 O 2 3.236273 3.236272 -0.472544 0.000001
82 Cu 1 5.383034 5.383034 0.233931 -0.000000
83 Cu 1 5.372241 5.372241 0.255517 -0.000000
84 O 2 3.240049 3.240049 -0.480098 -0.000000
85 Cu 1 5.293089 5.293090 0.413821 -0.000000
86 Cu 1 5.384973 5.384973 0.230054 -0.000000
87 Cu 1 5.384458 5.384459 0.231083 -0.000000
88 O 2 3.235965 3.235965 -0.471931 0.000000
89 Cu 1 5.412989 5.412989 0.174021 0.000000
90 Cu 1 5.412710 5.412710 0.174579 0.000000
91 Cu 1 5.412785 5.412785 0.174430 -0.000000
92 O 2 3.242396 3.242397 -0.484793 -0.000000
93 Cu 1 5.413072 5.413072 0.173856 0.000000
94 Cu 1 5.412788 5.412788 0.174424 0.000000
95 O 2 3.242383 3.242383 -0.484766 -0.000000
96 Cu 1 5.413259 5.413259 0.173482 -0.000000
97 Cu 1 5.412873 5.412873 0.174255 -0.000000
98 Cu 1 5.412901 5.412901 0.174198 -0.000000
99 O 2 3.242357 3.242356 -0.484713 0.000000
100 Cu 1 5.292893 5.292892 0.414215 0.000000
101 Cu 1 5.384528 5.384529 0.230943 -0.000000
102 Cu 1 5.385181 5.385181 0.229638 -0.000000
103 O 2 3.235961 3.235961 -0.471922 0.000000
104 Cu 1 5.413073 5.413073 0.173853 0.000000
105 Cu 1 5.292819 5.292819 0.414362 0.000000
106 Cu 1 5.385879 5.385879 0.228241 0.000000
107 Cu 1 5.383915 5.383916 0.232169 -0.000000
108 O 2 3.236241 3.236241 -0.472482 -0.000000
109 Cu 1 5.385008 5.385008 0.229983 -0.000000
110 Cu 1 5.384508 5.384508 0.230984 -0.000000
111 Cu 1 5.397642 5.397642 0.204715 0.000000
112 O 2 3.226457 3.226457 -0.452914 0.000001
113 Cu 1 5.388525 5.388525 0.222950 -0.000000
114 Cu 1 5.408642 5.408641 0.182717 0.000000
115 Cu 1 5.404806 5.404807 0.190387 -0.000000
116 Cu 1 5.401336 5.401336 0.197328 0.000000
117 O 2 3.245594 3.245594 -0.491188 -0.000000
118 Cu 1 5.284574 5.284574 0.430853 -0.000000
119 O 2 3.231951 3.231951 -0.463902 -0.000000
120 Cu 1 5.400840 5.400840 0.198320 0.000000
121 Cu 1 5.280296 5.280296 0.439408 -0.000001
122 O 2 3.232224 3.232223 -0.464447 0.000001
123 Cu 1 5.385516 5.385516 0.228968 0.000000
124 Cu 1 5.383982 5.383982 0.232035 -0.000000
125 Cu 1 5.396323 5.396322 0.207355 0.000001
126 O 2 3.226623 3.226623 -0.453246 -0.000000
127 Cu 1 5.388229 5.388230 0.223540 -0.000001
128 Cu 1 5.413062 5.413062 0.173876 0.000000
129 Cu 1 5.396942 5.396942 0.206117 0.000000
130 O 2 3.246462 3.246462 -0.492925 -0.000000
131 Cu 1 5.380936 5.380935 0.238129 0.000000
132 Cu 1 5.383213 5.383212 0.233575 0.000000
133 Cu 1 5.395234 5.395234 0.209532 0.000000
134 O 2 3.228917 3.228916 -0.457833 0.000000
135 Cu 1 5.387844 5.387843 0.224313 0.000000
136 Cu 1 5.417598 5.417598 0.164804 0.000000
137 Cu 1 5.404538 5.404538 0.190924 0.000000
138 Cu 1 5.405900 5.405899 0.188201 0.000000
139 O 2 3.244391 3.244392 -0.488783 -0.000000
140 Cu 1 5.285106 5.285107 0.429787 -0.000001
141 O 2 3.230559 3.230559 -0.461117 -0.000000
142 Cu 1 5.390506 5.390506 0.218987 0.000000
143 Cu 1 5.409059 5.409059 0.181882 0.000000
144 Cu 1 5.403978 5.403978 0.192044 0.000000
145 Cu 1 5.397998 5.397998 0.204005 -0.000000
146 O 2 3.245076 3.245077 -0.490153 -0.000001
147 Cu 1 5.288181 5.288181 0.423639 0.000000
148 O 2 3.229642 3.229641 -0.459284 0.000001
149 O 2 3.228746 3.228746 -0.457492 -0.000000
150 Cu 1 5.381949 5.381949 0.236102 0.000000
151 Cu 1 5.383155 5.383154 0.233691 0.000000
152 Cu 1 5.397021 5.397021 0.205959 0.000000
153 O 2 3.228011 3.228011 -0.456022 -0.000000
154 Cu 1 5.281174 5.281175 0.437651 -0.000001
155 O 2 3.231994 3.231994 -0.463988 -0.000000
156 O 2 3.233143 3.233143 -0.466286 -0.000000
157 Cu 1 5.406596 5.406595 0.186809 0.000000
158 Cu 1 5.383343 5.383343 0.233314 0.000000
159 Cu 1 5.381797 5.381797 0.236406 -0.000000
160 Cu 1 5.394701 5.394701 0.210598 0.000000
161 O 2 3.228265 3.228264 -0.456529 0.000000
162 Cu 1 5.388554 5.388553 0.222893 0.000000
163 Cu 1 5.414260 5.414260 0.171481 -0.000000
164 Cu 1 5.399584 5.399584 0.200831 -0.000000
165 O 2 3.245794 3.245795 -0.491588 -0.000001
166 Cu 1 5.383889 5.383889 0.232221 -0.000000
167 Cu 1 5.387210 5.387209 0.225581 0.000000
168 Cu 1 5.396201 5.396201 0.207598 0.000000
169 O 2 3.227660 3.227661 -0.455321 -0.000000
170 Cu 1 5.387864 5.387864 0.224273 0.000000
171 Cu 1 5.419684 5.419683 0.160633 0.000000
172 Cu 1 5.398474 5.398474 0.203052 -0.000000
173 Cu 1 5.402402 5.402402 0.195195 0.000000
174 O 2 3.244187 3.244188 -0.488375 -0.000001
175 Cu 1 5.282348 5.282349 0.435303 -0.000001
176 O 2 3.233249 3.233249 -0.466499 0.000000
177 O 2 3.232170 3.232169 -0.464339 0.000001
178 Cu 1 5.281663 5.281664 0.436673 -0.000001
179 O 2 3.231586 3.231586 -0.463171 -0.000000
180 O 2 3.232855 3.232855 -0.465709 0.000000
181 Cu 1 5.382030 5.382030 0.235940 0.000000
182 O 2 3.227593 3.227593 -0.455186 0.000001
183 Cu 1 5.387731 5.387731 0.224538 0.000001
184 Cu 1 5.416691 5.416691 0.166618 -0.000000
185 Cu 1 5.401705 5.401704 0.196591 0.000000
186 Cu 1 5.401180 5.401180 0.197639 -0.000000
187 O 2 3.246191 3.246191 -0.492383 -0.000000
188 O 2 3.230417 3.230416 -0.460832 0.000001
189 Cu 1 5.405374 5.405373 0.189253 0.000000
190 Cu 1 5.287228 5.287228 0.425544 0.000000
191 O 2 3.230782 3.230782 -0.461564 -0.000000
192 Cu 1 5.385034 5.385034 0.229932 0.000000
193 O 2 3.227573 3.227573 -0.455146 -0.000000
194 Cu 1 5.390861 5.390861 0.218278 -0.000000
195 Cu 1 5.412253 5.412253 0.175495 0.000000
196 Cu 1 5.395933 5.395932 0.208135 0.000000
197 O 2 3.244808 3.244808 -0.489616 -0.000001
198 Cu 1 5.386406 5.386406 0.227188 -0.000001
199 Cu 1 5.408755 5.408755 0.182491 0.000000
200 Cu 1 5.401149 5.401149 0.197702 0.000000
201 Cu 1 5.404180 5.404180 0.191640 0.000000
202 O 2 3.247198 3.247198 -0.494395 -0.000000
203 Cu 1 5.278758 5.278759 0.442483 -0.000001
204 O 2 3.233241 3.233240 -0.466481 0.000000
205 O 2 3.233977 3.233977 -0.467954 0.000000
206 Cu 1 5.384206 5.384206 0.231589 0.000000
207 O 2 3.228366 3.228367 -0.456733 -0.000000
208 Cu 1 5.385064 5.385065 0.229871 -0.000000
209 Cu 1 5.396416 5.396416 0.207168 -0.000000
210 Cu 1 5.384465 5.384465 0.231070 0.000000
211 Cu 1 5.395463 5.395463 0.209074 -0.000000
212 Cu 1 5.383138 5.383137 0.233725 0.000000
213 Cu 1 5.397160 5.397159 0.205681 0.000001
214 O 2 3.230730 3.230730 -0.461460 -0.000000
215 O 2 3.231472 3.231473 -0.462945 -0.000000
216 O 2 3.233931 3.233931 -0.467862 0.000000
# Total charge and spin 1008.000000 1008.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.691 5.691 -0.000 -0.381
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.625 2.625 0.000 0.750
4 Cu 1 11.000 5.714 5.714 -0.000 -0.429
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.428
7 O 2 6.000 2.735 2.735 -0.000 0.529
8 Cu 1 11.000 5.499 5.499 0.000 0.001
9 Cu 1 11.000 5.690 5.690 -0.000 -0.379
10 Cu 1 11.000 5.689 5.689 -0.000 -0.378
11 Cu 1 11.000 5.690 5.690 0.000 -0.379
12 O 2 6.000 2.621 2.621 0.000 0.758
13 Cu 1 11.000 5.714 5.714 0.000 -0.429
14 Cu 1 11.000 5.714 5.714 -0.000 -0.428
15 O 2 6.000 2.735 2.735 -0.000 0.529
16 Cu 1 11.000 5.714 5.714 0.000 -0.429
17 Cu 1 11.000 5.714 5.714 -0.000 -0.428
18 Cu 1 11.000 5.714 5.714 -0.000 -0.429
19 O 2 6.000 2.736 2.736 0.000 0.529
20 Cu 1 11.000 5.499 5.499 0.000 0.001
21 Cu 1 11.000 5.690 5.690 -0.000 -0.380
22 Cu 1 11.000 5.689 5.689 -0.000 -0.379
23 Cu 1 11.000 5.690 5.690 -0.000 -0.380
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.692 5.692 0.000 -0.384
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.625 2.625 0.000 0.749
28 Cu 1 11.000 5.499 5.499 0.000 0.002
29 Cu 1 11.000 5.690 5.690 -0.000 -0.380
30 Cu 1 11.000 5.689 5.689 -0.000 -0.379
31 Cu 1 11.000 5.690 5.690 -0.000 -0.379
32 O 2 6.000 2.621 2.621 -0.000 0.758
33 Cu 1 11.000 5.688 5.688 -0.000 -0.376
34 O 2 6.000 2.620 2.620 -0.000 0.760
35 O 2 6.000 2.626 2.626 0.000 0.748
36 Cu 1 11.000 5.714 5.714 0.000 -0.428
37 O 2 6.000 2.624 2.624 0.000 0.752
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.428
41 O 2 6.000 2.735 2.735 -0.000 0.529
42 Cu 1 11.000 5.499 5.499 0.000 0.002
43 Cu 1 11.000 5.690 5.690 -0.000 -0.380
44 Cu 1 11.000 5.690 5.690 0.000 -0.379
45 Cu 1 11.000 5.690 5.690 0.000 -0.380
46 O 2 6.000 2.621 2.621 -0.000 0.758
47 Cu 1 11.000 5.691 5.691 -0.000 -0.381
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.428
50 Cu 1 11.000 5.714 5.714 -0.000 -0.428
51 O 2 6.000 2.735 2.735 0.000 0.529
52 Cu 1 11.000 5.499 5.499 -0.000 0.001
53 Cu 1 11.000 5.689 5.689 -0.000 -0.379
54 Cu 1 11.000 5.689 5.689 -0.000 -0.378
55 Cu 1 11.000 5.690 5.690 0.000 -0.380
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.692 5.692 -0.000 -0.384
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.625 2.625 0.000 0.750
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.529
64 Cu 1 11.000 5.690 5.690 0.000 -0.380
65 O 2 6.000 2.620 2.620 -0.000 0.760
66 O 2 6.000 2.624 2.624 0.000 0.751
67 Cu 1 11.000 5.714 5.714 -0.000 -0.428
68 Cu 1 11.000 5.499 5.499 0.000 0.002
69 Cu 1 11.000 5.690 5.690 -0.000 -0.380
70 Cu 1 11.000 5.690 5.690 -0.000 -0.379
71 Cu 1 11.000 5.690 5.690 -0.000 -0.379
72 O 2 6.000 2.621 2.621 0.000 0.758
73 Cu 1 11.000 5.689 5.689 -0.000 -0.379
74 Cu 1 11.000 5.691 5.691 -0.000 -0.382
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.626 2.626 -0.000 0.748
77 Cu 1 11.000 5.689 5.689 -0.000 -0.379
78 O 2 6.000 2.620 2.620 0.000 0.760
79 O 2 6.000 2.624 2.624 0.000 0.752
80 Cu 1 11.000 5.690 5.690 -0.000 -0.381
81 O 2 6.000 2.626 2.626 0.000 0.748
82 Cu 1 11.000 5.690 5.690 -0.000 -0.381
83 Cu 1 11.000 5.689 5.689 -0.000 -0.379
84 O 2 6.000 2.620 2.620 -0.000 0.760
85 Cu 1 11.000 5.499 5.499 -0.000 0.001
86 Cu 1 11.000 5.689 5.689 -0.000 -0.379
87 Cu 1 11.000 5.690 5.690 -0.000 -0.380
88 O 2 6.000 2.621 2.621 0.000 0.758
89 Cu 1 11.000 5.714 5.714 0.000 -0.429
90 Cu 1 11.000 5.714 5.714 -0.000 -0.428
91 Cu 1 11.000 5.714 5.714 -0.000 -0.428
92 O 2 6.000 2.736 2.736 -0.000 0.529
93 Cu 1 11.000 5.714 5.714 -0.000 -0.429
94 Cu 1 11.000 5.714 5.714 0.000 -0.428
95 O 2 6.000 2.736 2.736 -0.000 0.529
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.529
100 Cu 1 11.000 5.499 5.499 0.000 0.002
101 Cu 1 11.000 5.690 5.690 -0.000 -0.380
102 Cu 1 11.000 5.689 5.689 0.000 -0.379
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.429
105 Cu 1 11.000 5.499 5.499 0.000 0.002
106 Cu 1 11.000 5.690 5.690 0.000 -0.380
107 Cu 1 11.000 5.690 5.690 0.000 -0.380
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.672 5.672 0.000 -0.344
110 Cu 1 11.000 5.679 5.679 0.000 -0.358
111 Cu 1 11.000 5.691 5.691 0.000 -0.383
112 O 2 6.000 2.630 2.630 0.000 0.740
113 Cu 1 11.000 5.673 5.673 -0.000 -0.346
114 Cu 1 11.000 5.697 5.697 -0.000 -0.393
115 Cu 1 11.000 5.695 5.695 0.000 -0.390
116 Cu 1 11.000 5.703 5.703 0.000 -0.407
117 O 2 6.000 2.650 2.650 -0.000 0.699
118 Cu 1 11.000 5.508 5.508 0.000 -0.016
119 O 2 6.000 2.647 2.647 0.000 0.706
120 Cu 1 11.000 5.692 5.692 -0.000 -0.384
121 Cu 1 11.000 5.509 5.509 0.000 -0.019
122 O 2 6.000 2.650 2.650 0.000 0.699
123 Cu 1 11.000 5.675 5.675 -0.000 -0.350
124 Cu 1 11.000 5.677 5.677 0.000 -0.354
125 Cu 1 11.000 5.690 5.690 0.000 -0.381
126 O 2 6.000 2.629 2.629 -0.000 0.742
127 Cu 1 11.000 5.673 5.673 -0.000 -0.345
128 Cu 1 11.000 5.697 5.697 -0.000 -0.394
129 Cu 1 11.000 5.703 5.703 0.000 -0.407
130 O 2 6.000 2.646 2.646 -0.000 0.707
131 Cu 1 11.000 5.673 5.673 -0.000 -0.346
132 Cu 1 11.000 5.674 5.674 -0.000 -0.349
133 Cu 1 11.000 5.689 5.689 -0.000 -0.378
134 O 2 6.000 2.631 2.631 0.000 0.738
135 Cu 1 11.000 5.671 5.671 0.000 -0.342
136 Cu 1 11.000 5.697 5.697 0.000 -0.393
137 Cu 1 11.000 5.699 5.699 0.000 -0.398
138 Cu 1 11.000 5.702 5.702 0.000 -0.404
139 O 2 6.000 2.650 2.650 -0.000 0.699
140 Cu 1 11.000 5.509 5.509 -0.000 -0.018
141 O 2 6.000 2.647 2.647 0.000 0.707
142 Cu 1 11.000 5.679 5.679 -0.000 -0.357
143 Cu 1 11.000 5.701 5.701 -0.000 -0.402
144 Cu 1 11.000 5.697 5.697 0.000 -0.394
145 Cu 1 11.000 5.704 5.704 0.000 -0.408
146 O 2 6.000 2.650 2.650 -0.000 0.701
147 Cu 1 11.000 5.492 5.492 0.000 0.017
148 O 2 6.000 2.643 2.643 0.000 0.713
149 O 2 6.000 2.750 2.750 -0.000 0.500
150 Cu 1 11.000 5.669 5.669 -0.000 -0.339
151 Cu 1 11.000 5.675 5.675 -0.000 -0.351
152 Cu 1 11.000 5.689 5.689 0.000 -0.377
153 O 2 6.000 2.632 2.632 -0.000 0.736
154 Cu 1 11.000 5.509 5.509 -0.000 -0.019
155 O 2 6.000 2.650 2.650 0.000 0.699
156 O 2 6.000 2.754 2.754 -0.000 0.492
157 Cu 1 11.000 5.696 5.696 0.000 -0.392
158 Cu 1 11.000 5.678 5.678 0.000 -0.356
159 Cu 1 11.000 5.676 5.676 0.000 -0.351
160 Cu 1 11.000 5.691 5.691 0.000 -0.382
161 O 2 6.000 2.630 2.630 -0.000 0.739
162 Cu 1 11.000 5.673 5.673 -0.000 -0.346
163 Cu 1 11.000 5.700 5.700 0.000 -0.400
164 Cu 1 11.000 5.701 5.701 -0.000 -0.402
165 O 2 6.000 2.647 2.647 -0.000 0.706
166 Cu 1 11.000 5.675 5.675 0.000 -0.350
167 Cu 1 11.000 5.677 5.677 0.000 -0.354
168 Cu 1 11.000 5.692 5.692 0.000 -0.384
169 O 2 6.000 2.631 2.631 -0.000 0.737
170 Cu 1 11.000 5.674 5.674 -0.000 -0.349
171 Cu 1 11.000 5.698 5.698 0.000 -0.396
172 Cu 1 11.000 5.696 5.696 -0.000 -0.393
173 Cu 1 11.000 5.702 5.702 0.000 -0.404
174 O 2 6.000 2.647 2.647 -0.000 0.706
175 Cu 1 11.000 5.506 5.506 0.000 -0.011
176 O 2 6.000 2.648 2.648 0.000 0.705
177 O 2 6.000 2.749 2.749 0.000 0.502
178 Cu 1 11.000 5.511 5.511 -0.000 -0.023
179 O 2 6.000 2.649 2.649 -0.000 0.702
180 O 2 6.000 2.752 2.752 -0.000 0.495
181 Cu 1 11.000 5.675 5.675 0.000 -0.350
182 O 2 6.000 2.630 2.630 0.000 0.740
183 Cu 1 11.000 5.671 5.671 -0.000 -0.341
184 Cu 1 11.000 5.696 5.696 -0.000 -0.393
185 Cu 1 11.000 5.695 5.695 0.000 -0.391
186 Cu 1 11.000 5.701 5.701 0.000 -0.401
187 O 2 6.000 2.650 2.650 -0.000 0.699
188 O 2 6.000 2.748 2.748 0.000 0.504
189 Cu 1 11.000 5.701 5.701 0.000 -0.402
190 Cu 1 11.000 5.502 5.502 0.000 -0.003
191 O 2 6.000 2.645 2.645 0.000 0.710
192 Cu 1 11.000 5.672 5.672 0.000 -0.343
193 O 2 6.000 2.632 2.632 -0.000 0.736
194 Cu 1 11.000 5.678 5.678 -0.000 -0.356
195 Cu 1 11.000 5.702 5.702 -0.000 -0.403
196 Cu 1 11.000 5.699 5.699 0.000 -0.399
197 O 2 6.000 2.649 2.649 -0.000 0.702
198 Cu 1 11.000 5.671 5.671 -0.000 -0.341
199 Cu 1 11.000 5.694 5.694 -0.000 -0.389
200 Cu 1 11.000 5.692 5.692 -0.000 -0.383
201 Cu 1 11.000 5.704 5.704 0.000 -0.407
202 O 2 6.000 2.648 2.648 -0.000 0.705
203 Cu 1 11.000 5.511 5.511 0.000 -0.021
204 O 2 6.000 2.653 2.653 0.000 0.694
205 O 2 6.000 2.757 2.757 0.000 0.486
206 Cu 1 11.000 5.671 5.671 -0.000 -0.343
207 O 2 6.000 2.632 2.632 -0.000 0.735
208 Cu 1 11.000 5.676 5.676 0.000 -0.352
209 Cu 1 11.000 5.692 5.692 0.000 -0.384
210 Cu 1 11.000 5.675 5.675 0.000 -0.351
211 Cu 1 11.000 5.689 5.689 0.000 -0.378
212 Cu 1 11.000 5.674 5.674 -0.000 -0.348
213 Cu 1 11.000 5.688 5.688 -0.000 -0.377
214 O 2 6.000 2.750 2.750 0.000 0.500
215 O 2 6.000 2.752 2.752 -0.000 0.496
216 O 2 6.000 2.756 2.756 0.000 0.489
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.724
47 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.737
118 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.737
121 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.721
125 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.945 0.945 0.945 0.945 0.945 4.723
132 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.736
140 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.725
144 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.742
147 2 0.008 0.008 0.008 0.008 0.008 0.041
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.737
154 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.722
157 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.737
175 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.736
178 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.722
185 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.737
203 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.720
211 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.720
213 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.724
47 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.737
118 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.737
121 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.721
125 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.945 0.945 0.945 0.945 0.945 4.723
132 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.736
140 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.725
144 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.742
147 2 0.008 0.008 0.008 0.008 0.008 0.041
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.737
154 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.722
157 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.737
175 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.736
178 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.722
185 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.737
203 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.720
211 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.720
213 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.631396494207365
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -8065.6313964942
Real energy change = -0.0029242059
Predicted change in energy = -0.0006491791
Scaling factor = 0.0000000000
Step size = 0.0212012042
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 331.041
Convergence check :
Max. step size = 0.0212012042
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0024749119
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0056811101
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0012950115
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 9.2 0.02130146 -8065.6223621098 -8.07E+03
2 Broy./Diag. 0.10E+00 10.4 0.00141139 -8065.5856457373 3.67E-02
3 Broy./Diag. 0.10E+00 10.4 0.00522532 -8065.6133656811 -2.77E-02
4 Broy./Diag. 0.10E+00 10.6 0.00103569 -8065.6381819491 -2.48E-02
5 Broy./Diag. 0.10E+00 11.0 0.00234749 -8065.6541906507 -1.60E-02
6 Broy./Diag. 0.10E+00 11.3 0.00046844 -8065.6646498589 -1.05E-02
7 Broy./Diag. 0.10E+00 11.0 0.00063909 -8065.6503355418 1.43E-02
8 Broy./Diag. 0.10E+00 11.2 0.00027027 -8065.6378919440 1.24E-02
9 Broy./Diag. 0.10E+00 10.7 0.00018124 -8065.6365105642 1.38E-03
10 Broy./Diag. 0.10E+00 10.8 0.00016490 -8065.6378042026 -1.29E-03
11 Broy./Diag. 0.10E+00 10.9 0.00008017 -8065.6404819627 -2.68E-03
12 Broy./Diag. 0.10E+00 10.8 0.00006523 -8065.6411181773 -6.36E-04
13 Broy./Diag. 0.10E+00 10.6 0.00001786 -8065.6396666386 1.45E-03
14 Broy./Diag. 0.10E+00 10.8 0.00002439 -8065.6386972920 9.69E-04
15 Broy./Diag. 0.10E+00 10.9 0.00001215 -8065.6376463799 1.05E-03
16 Broy./Diag. 0.10E+00 11.4 0.00002107 -8065.6376664754 -2.01E-05
17 Broy./Diag. 0.10E+00 10.8 0.00000429 -8065.6382362186 -5.70E-04
18 Broy./Diag. 0.10E+00 11.2 0.00001457 -8065.6387370290 -5.01E-04
19 Broy./Diag. 0.10E+00 11.1 0.00000242 -8065.6391123270 -3.75E-04
20 Broy./Diag. 0.10E+00 11.0 0.00000901 -8065.6389628066 1.50E-04
21 Broy./Diag. 0.10E+00 11.5 0.00000307 -8065.6387281514 2.35E-04
22 Broy./Diag. 0.10E+00 11.8 0.00000690 -8065.6385178850 2.10E-04
23 Broy./Diag. 0.10E+00 11.3 0.00000372 -8065.6383859905 1.32E-04
24 Broy./Diag. 0.10E+00 11.7 0.00000250 -8065.6385359687 -1.50E-04
25 Broy./Diag. 0.10E+00 11.5 0.00000191 -8065.6386622066 -1.26E-04
26 Broy./Diag. 0.10E+00 11.5 0.00000137 -8065.6387084845 -4.63E-05
27 Broy./Diag. 0.10E+00 11.6 0.00000124 -8065.6386607809 4.77E-05
28 Broy./Diag. 0.10E+00 12.0 0.00000052 -8065.6385657815 9.50E-05
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -2015.9997264764 0.0002735236
Core density on regular grids: 2015.9999819674 -0.0000180326
Total charge density on r-space grids: 0.0002554910
Total charge density g-space grids: 0.0002554910
Overlap energy of the core charge distribution: 0.00001525696715
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.63921969457488
Hartree energy: 1542.60497570824282
Exchange-correlation energy: -1374.65708500923529
Dispersion energy: -1.52916950090100
DFT+U energy: 11.18973090399308
Total energy: -8065.63856578154810
Integrated absolute spin density : 0.0000683945
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.372563 5.372563 0.254874 -0.000000
2 O 2 3.240097 3.240097 -0.480193 -0.000000
3 O 2 3.236024 3.236024 -0.472047 -0.000000
4 Cu 1 5.413110 5.413111 0.173779 -0.000000
5 Cu 1 5.412852 5.412852 0.174295 0.000000
6 Cu 1 5.412906 5.412906 0.174188 -0.000000
7 O 2 3.242339 3.242338 -0.484677 0.000000
8 Cu 1 5.292994 5.292994 0.414012 -0.000000
9 Cu 1 5.382679 5.382679 0.234641 0.000000
10 Cu 1 5.385014 5.385014 0.229971 0.000000
11 Cu 1 5.385036 5.385036 0.229928 -0.000000
12 O 2 3.236112 3.236112 -0.472224 -0.000000
13 Cu 1 5.413031 5.413031 0.173939 0.000000
14 Cu 1 5.412790 5.412790 0.174420 0.000000
15 O 2 3.242365 3.242365 -0.484730 -0.000000
16 Cu 1 5.412990 5.412990 0.174019 0.000000
17 Cu 1 5.412871 5.412871 0.174258 0.000000
18 Cu 1 5.412871 5.412871 0.174257 0.000000
19 O 2 3.242423 3.242423 -0.484846 -0.000000
20 Cu 1 5.293113 5.293113 0.413773 0.000000
21 Cu 1 5.382775 5.382775 0.234449 0.000000
22 Cu 1 5.383939 5.383939 0.232121 -0.000000
23 Cu 1 5.384037 5.384036 0.231927 0.000000
24 O 2 3.236181 3.236181 -0.472362 -0.000000
25 Cu 1 5.372681 5.372681 0.254637 -0.000000
26 O 2 3.240111 3.240111 -0.480222 0.000000
27 O 2 3.236953 3.236953 -0.473907 -0.000000
28 Cu 1 5.292915 5.292915 0.414171 -0.000000
29 Cu 1 5.382966 5.382966 0.234068 0.000000
30 Cu 1 5.385449 5.385449 0.229102 0.000000
31 Cu 1 5.383773 5.383773 0.232454 -0.000000
32 O 2 3.236317 3.236317 -0.472634 -0.000000
33 Cu 1 5.370629 5.370629 0.258742 0.000000
34 O 2 3.239918 3.239919 -0.479837 -0.000000
35 O 2 3.234938 3.234938 -0.469876 0.000000
36 Cu 1 5.412883 5.412883 0.174234 -0.000000
37 O 2 3.235660 3.235660 -0.471320 -0.000000
38 Cu 1 5.413085 5.413085 0.173830 0.000000
39 Cu 1 5.412919 5.412919 0.174162 -0.000000
40 Cu 1 5.412855 5.412855 0.174289 0.000000
41 O 2 3.242378 3.242378 -0.484755 -0.000000
42 Cu 1 5.293041 5.293041 0.413917 -0.000000
43 Cu 1 5.382573 5.382573 0.234854 -0.000000
44 Cu 1 5.384523 5.384523 0.230954 0.000000
45 Cu 1 5.383184 5.383184 0.233632 0.000000
46 O 2 3.236460 3.236461 -0.472921 -0.000000
47 Cu 1 5.371496 5.371496 0.257008 0.000000
48 O 2 3.239911 3.239911 -0.479822 -0.000000
49 Cu 1 5.412912 5.412912 0.174177 -0.000000
50 Cu 1 5.412849 5.412849 0.174301 0.000000
51 O 2 3.242368 3.242368 -0.484736 0.000000
52 Cu 1 5.293052 5.293052 0.413896 0.000000
53 Cu 1 5.382675 5.382675 0.234650 0.000000
54 Cu 1 5.385078 5.385078 0.229845 0.000000
55 Cu 1 5.384738 5.384738 0.230524 -0.000000
56 O 2 3.236254 3.236254 -0.472508 -0.000000
57 Cu 1 5.372287 5.372287 0.255425 0.000000
58 O 2 3.240031 3.240031 -0.480062 -0.000000
59 O 2 3.235756 3.235756 -0.471512 0.000000
60 Cu 1 5.413033 5.413033 0.173934 -0.000000
61 Cu 1 5.412873 5.412873 0.174254 -0.000000
62 Cu 1 5.412820 5.412820 0.174361 -0.000000
63 O 2 3.242394 3.242393 -0.484787 0.000000
64 Cu 1 5.372093 5.372093 0.255814 -0.000000
65 O 2 3.239988 3.239988 -0.479976 -0.000000
66 O 2 3.235708 3.235708 -0.471415 -0.000000
67 Cu 1 5.413012 5.413012 0.173976 0.000000
68 Cu 1 5.292917 5.292916 0.414167 0.000000
69 Cu 1 5.382353 5.382353 0.235294 0.000000
70 Cu 1 5.384974 5.384974 0.230052 0.000000
71 Cu 1 5.385240 5.385240 0.229520 0.000000
72 O 2 3.236189 3.236189 -0.472379 -0.000000
73 Cu 1 5.383527 5.383527 0.232947 0.000000
74 Cu 1 5.371907 5.371907 0.256186 0.000000
75 O 2 3.240047 3.240047 -0.480094 -0.000000
76 O 2 3.235633 3.235633 -0.471266 -0.000000
77 Cu 1 5.371870 5.371870 0.256260 0.000000
78 O 2 3.239971 3.239971 -0.479942 -0.000000
79 O 2 3.234677 3.234677 -0.469354 -0.000000
80 Cu 1 5.382943 5.382943 0.234115 0.000000
81 O 2 3.236346 3.236347 -0.472693 -0.000000
82 Cu 1 5.383074 5.383074 0.233852 0.000000
83 Cu 1 5.371240 5.371240 0.257520 -0.000000
84 O 2 3.239956 3.239956 -0.479912 -0.000000
85 Cu 1 5.293070 5.293070 0.413860 0.000000
86 Cu 1 5.384974 5.384974 0.230051 0.000000
87 Cu 1 5.384263 5.384263 0.231474 0.000000
88 O 2 3.236049 3.236050 -0.472099 -0.000000
89 Cu 1 5.412999 5.412999 0.174001 0.000000
90 Cu 1 5.412716 5.412716 0.174567 0.000000
91 Cu 1 5.412737 5.412737 0.174525 0.000000
92 O 2 3.242408 3.242408 -0.484817 0.000000
93 Cu 1 5.413061 5.413061 0.173878 0.000000
94 Cu 1 5.412821 5.412821 0.174359 -0.000000
95 O 2 3.242389 3.242389 -0.484778 -0.000000
96 Cu 1 5.413298 5.413298 0.173404 -0.000000
97 Cu 1 5.412928 5.412928 0.174144 0.000000
98 Cu 1 5.412941 5.412941 0.174118 0.000000
99 O 2 3.242357 3.242357 -0.484713 -0.000000
100 Cu 1 5.292898 5.292898 0.414204 -0.000000
101 Cu 1 5.384407 5.384407 0.231186 0.000000
102 Cu 1 5.385240 5.385240 0.229520 -0.000000
103 O 2 3.236021 3.236021 -0.472041 -0.000000
104 Cu 1 5.413111 5.413111 0.173778 -0.000000
105 Cu 1 5.292800 5.292800 0.414400 -0.000000
106 Cu 1 5.385883 5.385883 0.228234 -0.000000
107 Cu 1 5.384290 5.384290 0.231419 -0.000000
108 O 2 3.236227 3.236227 -0.472455 -0.000000
109 Cu 1 5.385545 5.385545 0.228910 0.000000
110 Cu 1 5.385699 5.385699 0.228602 0.000000
111 Cu 1 5.397801 5.397801 0.204398 -0.000000
112 O 2 3.226108 3.226108 -0.452216 0.000000
113 Cu 1 5.387151 5.387151 0.225699 0.000000
114 Cu 1 5.409295 5.409295 0.181410 -0.000000
115 Cu 1 5.403923 5.403922 0.192155 0.000000
116 Cu 1 5.400994 5.400994 0.198013 -0.000000
117 O 2 3.245779 3.245779 -0.491559 -0.000000
118 Cu 1 5.284660 5.284660 0.430680 0.000000
119 O 2 3.231589 3.231589 -0.463178 -0.000000
120 Cu 1 5.400777 5.400778 0.198445 -0.000000
121 Cu 1 5.279980 5.279980 0.440040 0.000000
122 O 2 3.233902 3.233903 -0.467805 -0.000000
123 Cu 1 5.385633 5.385634 0.228733 -0.000000
124 Cu 1 5.384045 5.384044 0.231911 0.000000
125 Cu 1 5.398115 5.398115 0.203770 -0.000000
126 O 2 3.226363 3.226363 -0.452727 0.000000
127 Cu 1 5.387073 5.387073 0.225853 0.000000
128 Cu 1 5.412624 5.412624 0.174753 0.000000
129 Cu 1 5.397405 5.397405 0.205189 -0.000000
130 O 2 3.247434 3.247434 -0.494868 0.000000
131 Cu 1 5.380423 5.380423 0.239154 -0.000000
132 Cu 1 5.382722 5.382722 0.234555 -0.000000
133 Cu 1 5.396176 5.396176 0.207648 -0.000000
134 O 2 3.229122 3.229122 -0.458244 0.000000
135 Cu 1 5.387030 5.387030 0.225941 -0.000000
136 Cu 1 5.415703 5.415703 0.168593 0.000000
137 Cu 1 5.404555 5.404556 0.190889 -0.000000
138 Cu 1 5.407086 5.407086 0.185827 -0.000000
139 O 2 3.243802 3.243802 -0.487604 -0.000000
140 Cu 1 5.285477 5.285476 0.429047 0.000001
141 O 2 3.230510 3.230510 -0.461019 0.000000
142 Cu 1 5.390561 5.390561 0.218878 -0.000000
143 Cu 1 5.409385 5.409385 0.181230 -0.000000
144 Cu 1 5.404714 5.404714 0.190571 -0.000000
145 Cu 1 5.398257 5.398257 0.203487 0.000000
146 O 2 3.244718 3.244718 -0.489436 0.000000
147 Cu 1 5.286866 5.286867 0.426267 -0.000000
148 O 2 3.229243 3.229243 -0.458487 0.000000
149 O 2 3.229282 3.229281 -0.458563 0.000000
150 Cu 1 5.380489 5.380489 0.239023 -0.000000
151 Cu 1 5.383303 5.383303 0.233395 0.000000
152 Cu 1 5.399931 5.399932 0.200137 -0.000000
153 O 2 3.228297 3.228297 -0.456595 0.000000
154 Cu 1 5.280117 5.280117 0.439765 0.000000
155 O 2 3.233055 3.233055 -0.466110 0.000000
156 O 2 3.232678 3.232678 -0.465356 0.000000
157 Cu 1 5.407351 5.407351 0.185298 -0.000000
158 Cu 1 5.385708 5.385708 0.228585 -0.000000
159 Cu 1 5.382316 5.382317 0.235367 -0.000000
160 Cu 1 5.394151 5.394151 0.211699 -0.000000
161 O 2 3.227471 3.227471 -0.454941 0.000000
162 Cu 1 5.386182 5.386182 0.227636 -0.000000
163 Cu 1 5.413669 5.413669 0.172663 0.000000
164 Cu 1 5.398286 5.398286 0.203427 0.000000
165 O 2 3.245881 3.245881 -0.491762 0.000000
166 Cu 1 5.384571 5.384571 0.230858 0.000000
167 Cu 1 5.387146 5.387146 0.225708 0.000000
168 Cu 1 5.396993 5.396993 0.206014 -0.000000
169 O 2 3.227293 3.227292 -0.454585 0.000000
170 Cu 1 5.386299 5.386299 0.227402 0.000000
171 Cu 1 5.418798 5.418798 0.162404 -0.000000
172 Cu 1 5.398588 5.398588 0.202823 0.000000
173 Cu 1 5.403473 5.403473 0.193054 0.000000
174 O 2 3.245171 3.245171 -0.490342 0.000000
175 Cu 1 5.281411 5.281410 0.437180 0.000001
176 O 2 3.233111 3.233111 -0.466221 0.000000
177 O 2 3.232525 3.232525 -0.465049 -0.000000
178 Cu 1 5.280625 5.280624 0.438751 0.000000
179 O 2 3.233199 3.233199 -0.466398 0.000000
180 O 2 3.233071 3.233072 -0.466143 -0.000001
181 Cu 1 5.383647 5.383647 0.232706 -0.000000
182 O 2 3.226915 3.226915 -0.453830 -0.000000
183 Cu 1 5.385535 5.385535 0.228930 0.000000
184 Cu 1 5.416641 5.416641 0.166718 0.000001
185 Cu 1 5.402330 5.402331 0.195339 -0.000000
186 Cu 1 5.400790 5.400790 0.198420 -0.000000
187 O 2 3.245406 3.245406 -0.490811 -0.000000
188 O 2 3.231810 3.231811 -0.463620 -0.000001
189 Cu 1 5.405518 5.405518 0.188963 0.000000
190 Cu 1 5.287534 5.287534 0.424932 0.000000
191 O 2 3.229344 3.229344 -0.458688 0.000000
192 Cu 1 5.385291 5.385291 0.229417 0.000000
193 O 2 3.227268 3.227268 -0.454536 0.000000
194 Cu 1 5.390692 5.390692 0.218616 0.000000
195 Cu 1 5.411839 5.411839 0.176322 0.000000
196 Cu 1 5.395590 5.395590 0.208820 -0.000000
197 O 2 3.245447 3.245447 -0.490895 -0.000000
198 Cu 1 5.385772 5.385772 0.228456 0.000000
199 Cu 1 5.407504 5.407504 0.184993 0.000000
200 Cu 1 5.401327 5.401328 0.197345 -0.000000
201 Cu 1 5.405967 5.405967 0.188066 -0.000000
202 O 2 3.247478 3.247478 -0.494955 0.000000
203 Cu 1 5.279225 5.279225 0.441550 0.000000
204 O 2 3.234310 3.234310 -0.468620 -0.000000
205 O 2 3.233144 3.233145 -0.466288 -0.000001
206 Cu 1 5.383166 5.383166 0.233667 0.000000
207 O 2 3.228390 3.228390 -0.456780 0.000000
208 Cu 1 5.385179 5.385179 0.229643 0.000000
209 Cu 1 5.395905 5.395906 0.208189 -0.000000
210 Cu 1 5.384873 5.384873 0.230254 0.000000
211 Cu 1 5.398040 5.398040 0.203921 -0.000000
212 Cu 1 5.382583 5.382583 0.234833 -0.000000
213 Cu 1 5.398965 5.398965 0.202070 -0.000000
214 O 2 3.231244 3.231244 -0.462488 0.000000
215 O 2 3.231896 3.231896 -0.463793 -0.000000
216 O 2 3.233340 3.233340 -0.466680 0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.691 5.691 0.000 -0.381
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.626 2.626 -0.000 0.748
4 Cu 1 11.000 5.714 5.714 0.000 -0.429
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.428
7 O 2 6.000 2.735 2.735 0.000 0.529
8 Cu 1 11.000 5.499 5.499 -0.000 0.001
9 Cu 1 11.000 5.690 5.690 0.000 -0.379
10 Cu 1 11.000 5.689 5.689 0.000 -0.378
11 Cu 1 11.000 5.690 5.690 -0.000 -0.380
12 O 2 6.000 2.621 2.621 -0.000 0.758
13 Cu 1 11.000 5.714 5.714 0.000 -0.429
14 Cu 1 11.000 5.714 5.714 0.000 -0.428
15 O 2 6.000 2.735 2.735 -0.000 0.529
16 Cu 1 11.000 5.714 5.714 0.000 -0.429
17 Cu 1 11.000 5.714 5.714 0.000 -0.428
18 Cu 1 11.000 5.714 5.714 0.000 -0.429
19 O 2 6.000 2.736 2.736 0.000 0.529
20 Cu 1 11.000 5.499 5.499 0.000 0.001
21 Cu 1 11.000 5.690 5.690 0.000 -0.380
22 Cu 1 11.000 5.689 5.689 -0.000 -0.379
23 Cu 1 11.000 5.690 5.690 0.000 -0.380
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.691 5.691 -0.000 -0.382
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.626 2.626 -0.000 0.748
28 Cu 1 11.000 5.499 5.499 -0.000 0.002
29 Cu 1 11.000 5.690 5.690 0.000 -0.380
30 Cu 1 11.000 5.690 5.690 0.000 -0.379
31 Cu 1 11.000 5.690 5.690 -0.000 -0.379
32 O 2 6.000 2.621 2.621 -0.000 0.758
33 Cu 1 11.000 5.687 5.687 0.000 -0.374
34 O 2 6.000 2.620 2.620 -0.000 0.760
35 O 2 6.000 2.626 2.626 0.000 0.747
36 Cu 1 11.000 5.714 5.714 0.000 -0.428
37 O 2 6.000 2.624 2.624 -0.000 0.752
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.428
41 O 2 6.000 2.735 2.735 -0.000 0.529
42 Cu 1 11.000 5.499 5.499 0.000 0.001
43 Cu 1 11.000 5.690 5.690 0.000 -0.380
44 Cu 1 11.000 5.690 5.690 0.000 -0.380
45 Cu 1 11.000 5.690 5.690 0.000 -0.380
46 O 2 6.000 2.621 2.621 -0.000 0.758
47 Cu 1 11.000 5.689 5.689 0.000 -0.378
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.429
50 Cu 1 11.000 5.714 5.714 0.000 -0.428
51 O 2 6.000 2.735 2.735 0.000 0.529
52 Cu 1 11.000 5.499 5.499 0.000 0.001
53 Cu 1 11.000 5.690 5.690 0.000 -0.379
54 Cu 1 11.000 5.689 5.689 0.000 -0.378
55 Cu 1 11.000 5.690 5.690 0.000 -0.380
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.691 5.691 0.000 -0.381
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.626 2.626 0.000 0.748
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.529
64 Cu 1 11.000 5.689 5.689 -0.000 -0.379
65 O 2 6.000 2.620 2.620 -0.000 0.760
66 O 2 6.000 2.625 2.625 -0.000 0.750
67 Cu 1 11.000 5.714 5.714 0.000 -0.428
68 Cu 1 11.000 5.499 5.499 0.000 0.001
69 Cu 1 11.000 5.690 5.690 0.000 -0.380
70 Cu 1 11.000 5.690 5.690 0.000 -0.379
71 Cu 1 11.000 5.690 5.690 0.000 -0.380
72 O 2 6.000 2.621 2.621 -0.000 0.758
73 Cu 1 11.000 5.689 5.689 0.000 -0.379
74 Cu 1 11.000 5.690 5.690 0.000 -0.380
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.627 2.627 -0.000 0.747
77 Cu 1 11.000 5.689 5.689 0.000 -0.378
78 O 2 6.000 2.620 2.620 -0.000 0.760
79 O 2 6.000 2.624 2.624 -0.000 0.752
80 Cu 1 11.000 5.690 5.690 0.000 -0.381
81 O 2 6.000 2.626 2.626 -0.000 0.747
82 Cu 1 11.000 5.690 5.690 0.000 -0.381
83 Cu 1 11.000 5.688 5.688 0.000 -0.376
84 O 2 6.000 2.620 2.620 -0.000 0.760
85 Cu 1 11.000 5.499 5.499 0.000 0.001
86 Cu 1 11.000 5.690 5.690 0.000 -0.379
87 Cu 1 11.000 5.690 5.690 0.000 -0.380
88 O 2 6.000 2.621 2.621 -0.000 0.758
89 Cu 1 11.000 5.714 5.714 0.000 -0.429
90 Cu 1 11.000 5.714 5.714 0.000 -0.428
91 Cu 1 11.000 5.714 5.714 0.000 -0.428
92 O 2 6.000 2.736 2.736 -0.000 0.529
93 Cu 1 11.000 5.714 5.714 0.000 -0.429
94 Cu 1 11.000 5.714 5.714 0.000 -0.428
95 O 2 6.000 2.736 2.736 -0.000 0.529
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.529
100 Cu 1 11.000 5.499 5.499 -0.000 0.001
101 Cu 1 11.000 5.690 5.690 0.000 -0.380
102 Cu 1 11.000 5.690 5.690 -0.000 -0.379
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.429
105 Cu 1 11.000 5.499 5.499 -0.000 0.002
106 Cu 1 11.000 5.690 5.690 -0.000 -0.380
107 Cu 1 11.000 5.690 5.690 -0.000 -0.380
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.672 5.672 -0.000 -0.344
110 Cu 1 11.000 5.680 5.680 -0.000 -0.360
111 Cu 1 11.000 5.691 5.691 -0.000 -0.382
112 O 2 6.000 2.629 2.629 0.000 0.742
113 Cu 1 11.000 5.671 5.671 0.000 -0.342
114 Cu 1 11.000 5.696 5.696 0.000 -0.393
115 Cu 1 11.000 5.697 5.697 -0.000 -0.394
116 Cu 1 11.000 5.702 5.702 -0.000 -0.403
117 O 2 6.000 2.650 2.650 -0.000 0.699
118 Cu 1 11.000 5.508 5.508 0.000 -0.017
119 O 2 6.000 2.646 2.646 0.000 0.708
120 Cu 1 11.000 5.693 5.693 -0.000 -0.386
121 Cu 1 11.000 5.510 5.510 0.000 -0.019
122 O 2 6.000 2.653 2.653 -0.000 0.693
123 Cu 1 11.000 5.675 5.675 -0.000 -0.350
124 Cu 1 11.000 5.676 5.676 0.000 -0.353
125 Cu 1 11.000 5.693 5.693 -0.000 -0.385
126 O 2 6.000 2.629 2.629 0.000 0.742
127 Cu 1 11.000 5.671 5.671 0.000 -0.342
128 Cu 1 11.000 5.697 5.697 -0.000 -0.395
129 Cu 1 11.000 5.705 5.705 -0.000 -0.410
130 O 2 6.000 2.648 2.648 0.000 0.703
131 Cu 1 11.000 5.673 5.673 -0.000 -0.345
132 Cu 1 11.000 5.674 5.674 -0.000 -0.348
133 Cu 1 11.000 5.692 5.692 -0.000 -0.383
134 O 2 6.000 2.632 2.632 0.000 0.736
135 Cu 1 11.000 5.671 5.671 -0.000 -0.341
136 Cu 1 11.000 5.696 5.696 0.000 -0.392
137 Cu 1 11.000 5.698 5.698 -0.000 -0.397
138 Cu 1 11.000 5.703 5.703 -0.000 -0.406
139 O 2 6.000 2.648 2.648 -0.000 0.704
140 Cu 1 11.000 5.508 5.508 0.000 -0.015
141 O 2 6.000 2.646 2.646 0.000 0.709
142 Cu 1 11.000 5.678 5.678 -0.000 -0.357
143 Cu 1 11.000 5.699 5.699 -0.000 -0.398
144 Cu 1 11.000 5.696 5.696 -0.000 -0.393
145 Cu 1 11.000 5.705 5.705 0.000 -0.409
146 O 2 6.000 2.649 2.649 0.000 0.702
147 Cu 1 11.000 5.492 5.492 -0.000 0.017
148 O 2 6.000 2.644 2.644 0.000 0.712
149 O 2 6.000 2.749 2.749 0.000 0.502
150 Cu 1 11.000 5.667 5.667 -0.000 -0.335
151 Cu 1 11.000 5.676 5.676 0.000 -0.352
152 Cu 1 11.000 5.694 5.694 0.000 -0.387
153 O 2 6.000 2.633 2.633 0.000 0.735
154 Cu 1 11.000 5.510 5.510 0.000 -0.021
155 O 2 6.000 2.654 2.654 0.000 0.693
156 O 2 6.000 2.753 2.753 0.000 0.495
157 Cu 1 11.000 5.699 5.699 0.000 -0.399
158 Cu 1 11.000 5.680 5.680 0.000 -0.360
159 Cu 1 11.000 5.675 5.675 0.000 -0.351
160 Cu 1 11.000 5.690 5.690 0.000 -0.380
161 O 2 6.000 2.629 2.629 0.000 0.742
162 Cu 1 11.000 5.670 5.670 -0.000 -0.341
163 Cu 1 11.000 5.701 5.701 -0.000 -0.402
164 Cu 1 11.000 5.698 5.698 0.000 -0.396
165 O 2 6.000 2.647 2.647 0.000 0.707
166 Cu 1 11.000 5.676 5.676 -0.000 -0.352
167 Cu 1 11.000 5.677 5.677 -0.000 -0.355
168 Cu 1 11.000 5.693 5.693 -0.000 -0.385
169 O 2 6.000 2.630 2.630 0.000 0.740
170 Cu 1 11.000 5.673 5.673 -0.000 -0.346
171 Cu 1 11.000 5.699 5.699 -0.000 -0.399
172 Cu 1 11.000 5.696 5.696 0.000 -0.393
173 Cu 1 11.000 5.704 5.704 0.000 -0.408
174 O 2 6.000 2.648 2.648 0.000 0.705
175 Cu 1 11.000 5.503 5.503 -0.000 -0.007
176 O 2 6.000 2.646 2.646 0.000 0.708
177 O 2 6.000 2.749 2.749 -0.000 0.502
178 Cu 1 11.000 5.512 5.512 0.000 -0.024
179 O 2 6.000 2.652 2.652 0.000 0.696
180 O 2 6.000 2.752 2.752 -0.000 0.495
181 Cu 1 11.000 5.676 5.676 0.000 -0.353
182 O 2 6.000 2.628 2.628 -0.000 0.743
183 Cu 1 11.000 5.669 5.669 0.000 -0.338
184 Cu 1 11.000 5.699 5.699 0.000 -0.397
185 Cu 1 11.000 5.698 5.698 -0.000 -0.395
186 Cu 1 11.000 5.698 5.698 0.000 -0.396
187 O 2 6.000 2.647 2.647 -0.000 0.707
188 O 2 6.000 2.750 2.750 -0.000 0.500
189 Cu 1 11.000 5.703 5.703 0.000 -0.405
190 Cu 1 11.000 5.502 5.502 0.000 -0.003
191 O 2 6.000 2.641 2.641 0.000 0.719
192 Cu 1 11.000 5.671 5.671 0.000 -0.343
193 O 2 6.000 2.631 2.631 0.000 0.738
194 Cu 1 11.000 5.678 5.678 0.000 -0.356
195 Cu 1 11.000 5.700 5.700 0.000 -0.399
196 Cu 1 11.000 5.698 5.698 0.000 -0.396
197 O 2 6.000 2.650 2.650 -0.000 0.700
198 Cu 1 11.000 5.670 5.670 0.000 -0.340
199 Cu 1 11.000 5.695 5.695 0.000 -0.390
200 Cu 1 11.000 5.692 5.692 -0.000 -0.383
201 Cu 1 11.000 5.706 5.706 -0.000 -0.412
202 O 2 6.000 2.648 2.648 0.000 0.703
203 Cu 1 11.000 5.512 5.512 0.000 -0.024
204 O 2 6.000 2.655 2.655 0.000 0.690
205 O 2 6.000 2.755 2.755 -0.000 0.490
206 Cu 1 11.000 5.670 5.670 -0.000 -0.341
207 O 2 6.000 2.632 2.632 0.000 0.735
208 Cu 1 11.000 5.675 5.675 0.000 -0.351
209 Cu 1 11.000 5.691 5.691 0.000 -0.382
210 Cu 1 11.000 5.676 5.676 0.000 -0.352
211 Cu 1 11.000 5.693 5.693 -0.000 -0.386
212 Cu 1 11.000 5.673 5.673 -0.000 -0.346
213 Cu 1 11.000 5.692 5.692 -0.000 -0.383
214 O 2 6.000 2.749 2.749 0.000 0.502
215 O 2 6.000 2.752 2.752 -0.000 0.495
216 O 2 6.000 2.752 2.752 0.000 0.495
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.737
118 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.945 0.945 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.737
121 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.945 0.945 0.945 0.945 0.945 4.723
132 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.737
140 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.725
144 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.741
147 2 0.008 0.008 0.008 0.008 0.008 0.042
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.945 0.944 0.945 0.945 0.944 4.723
150 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.737
154 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.948 0.948 0.948 0.948 0.948 4.738
175 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.737
178 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.721
185 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.946 0.946 0.946 0.946 0.946 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.737
203 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.945 0.945 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.737
118 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.945 0.945 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.737
121 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.945 0.945 0.945 0.945 0.945 4.723
132 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.737
140 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.725
144 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.741
147 2 0.008 0.008 0.008 0.008 0.008 0.042
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.945 0.944 0.945 0.945 0.944 4.723
150 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.737
154 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.948 0.948 0.948 0.948 0.948 4.738
175 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.737
178 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.721
185 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.946 0.946 0.946 0.946 0.946 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.737
203 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.945 0.945 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.638623346565510
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -8065.6386233466
Real energy change = -0.0072268524
Predicted change in energy = -0.0032903730
Scaling factor = 0.0000000000
Step size = 0.0984997584
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 327.571
Convergence check :
Max. step size = 0.0984997584
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0117501762
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0062722414
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0011917384
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.6 0.02906986 -8065.6290176948 -8.07E+03
2 Broy./Diag. 0.10E+00 10.7 0.00144666 -8065.7250851134 -9.61E-02
3 Broy./Diag. 0.10E+00 10.9 0.00706242 -8065.6662701479 5.88E-02
4 Broy./Diag. 0.10E+00 11.0 0.00124513 -8065.5866168778 7.97E-02
5 Broy./Diag. 0.10E+00 10.8 0.00314442 -8065.5995456083 -1.29E-02
6 Broy./Diag. 0.10E+00 10.5 0.00059470 -8065.6120629715 -1.25E-02
7 Broy./Diag. 0.10E+00 10.8 0.00084321 -8065.6293661482 -1.73E-02
8 Broy./Diag. 0.10E+00 10.8 0.00040391 -8065.6417526447 -1.24E-02
9 Broy./Diag. 0.10E+00 11.0 0.00027020 -8065.6389081698 2.84E-03
10 Broy./Diag. 0.10E+00 10.9 0.00024221 -8065.6363453399 2.56E-03
11 Broy./Diag. 0.10E+00 11.1 0.00012970 -8065.6358711319 4.74E-04
12 Broy./Diag. 0.10E+00 10.6 0.00006879 -8065.6366232098 -7.52E-04
13 Broy./Diag. 0.10E+00 11.5 0.00002157 -8065.6389337217 -2.31E-03
14 Broy./Diag. 0.10E+00 11.3 0.00003549 -8065.6389323127 1.41E-06
15 Broy./Diag. 0.10E+00 11.1 0.00001555 -8065.6382393875 6.93E-04
16 Broy./Diag. 0.10E+00 11.0 0.00002744 -8065.6384744776 -2.35E-04
17 Broy./Diag. 0.10E+00 11.0 0.00000484 -8065.6392710412 -7.97E-04
18 Broy./Diag. 0.10E+00 11.1 0.00001506 -8065.6388897117 3.81E-04
19 Broy./Diag. 0.10E+00 11.4 0.00000318 -8065.6381752943 7.14E-04
20 Broy./Diag. 0.10E+00 11.5 0.00001126 -8065.6382340884 -5.88E-05
21 Broy./Diag. 0.10E+00 11.5 0.00000271 -8065.6384490739 -2.15E-04
22 Broy./Diag. 0.10E+00 11.3 0.00000589 -8065.6387135065 -2.64E-04
23 Broy./Diag. 0.10E+00 11.6 0.00000483 -8065.6388892111 -1.76E-04
24 Broy./Diag. 0.10E+00 11.6 0.00000356 -8065.6386585503 2.31E-04
25 Broy./Diag. 0.10E+00 11.5 0.00000279 -8065.6384845392 1.74E-04
26 Broy./Diag. 0.10E+00 12.1 0.00000166 -8065.6384579363 2.66E-05
27 Broy./Diag. 0.10E+00 11.5 0.00000183 -8065.6385362534 -7.83E-05
28 Broy./Diag. 0.10E+00 11.8 0.00000089 -8065.6386859719 -1.50E-04
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -2015.9997262017 0.0002737983
Core density on regular grids: 2015.9999819653 -0.0000180347
Total charge density on r-space grids: 0.0002557636
Total charge density g-space grids: 0.0002557636
Overlap energy of the core charge distribution: 0.00001523855307
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.65097093954773
Hartree energy: 1542.59679053595755
Exchange-correlation energy: -1374.66097795370797
Dispersion energy: -1.52921204375206
DFT+U energy: 11.18998014666002
Total energy: -8065.63868597193050
Integrated absolute spin density : 0.0001071680
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.372652 5.372652 0.254695 0.000000
2 O 2 3.240117 3.240118 -0.480235 -0.000000
3 O 2 3.236227 3.236227 -0.472454 0.000000
4 Cu 1 5.413117 5.413117 0.173767 0.000000
5 Cu 1 5.412860 5.412860 0.174280 -0.000000
6 Cu 1 5.412927 5.412926 0.174147 0.000000
7 O 2 3.242338 3.242339 -0.484676 -0.000001
8 Cu 1 5.292970 5.292970 0.414060 0.000000
9 Cu 1 5.382714 5.382714 0.234572 -0.000000
10 Cu 1 5.385093 5.385093 0.229814 -0.000000
11 Cu 1 5.385026 5.385026 0.229948 0.000000
12 O 2 3.236121 3.236121 -0.472242 0.000000
13 Cu 1 5.413038 5.413038 0.173924 -0.000000
14 Cu 1 5.412776 5.412777 0.174447 -0.000000
15 O 2 3.242367 3.242366 -0.484733 0.000000
16 Cu 1 5.412997 5.412997 0.174005 -0.000000
17 Cu 1 5.412875 5.412876 0.174249 -0.000000
18 Cu 1 5.412864 5.412864 0.174272 -0.000000
19 O 2 3.242426 3.242425 -0.484851 0.000000
20 Cu 1 5.293113 5.293113 0.413774 -0.000000
21 Cu 1 5.382794 5.382794 0.234412 -0.000000
22 Cu 1 5.383982 5.383982 0.232036 0.000000
23 Cu 1 5.383980 5.383980 0.232040 -0.000000
24 O 2 3.236154 3.236154 -0.472307 0.000000
25 Cu 1 5.372612 5.372612 0.254776 0.000000
26 O 2 3.240104 3.240104 -0.480209 -0.000000
27 O 2 3.237159 3.237159 -0.474318 -0.000000
28 Cu 1 5.292918 5.292918 0.414164 0.000000
29 Cu 1 5.382969 5.382969 0.234062 0.000000
30 Cu 1 5.385469 5.385469 0.229061 0.000000
31 Cu 1 5.383680 5.383679 0.232641 0.000000
32 O 2 3.236327 3.236327 -0.472654 -0.000000
33 Cu 1 5.370669 5.370670 0.258661 -0.000000
34 O 2 3.239920 3.239920 -0.479840 0.000000
35 O 2 3.234969 3.234969 -0.469938 0.000000
36 Cu 1 5.412892 5.412892 0.174216 0.000000
37 O 2 3.235766 3.235767 -0.471533 -0.000000
38 Cu 1 5.413096 5.413096 0.173808 -0.000000
39 Cu 1 5.412929 5.412929 0.174141 0.000000
40 Cu 1 5.412841 5.412841 0.174319 -0.000000
41 O 2 3.242381 3.242380 -0.484761 0.000000
42 Cu 1 5.293070 5.293070 0.413861 0.000000
43 Cu 1 5.382474 5.382474 0.235052 0.000000
44 Cu 1 5.384474 5.384473 0.231053 0.000000
45 Cu 1 5.383039 5.383039 0.233923 0.000000
46 O 2 3.236479 3.236479 -0.472958 -0.000000
47 Cu 1 5.371266 5.371266 0.257467 -0.000000
48 O 2 3.239890 3.239890 -0.479780 0.000000
49 Cu 1 5.412922 5.412921 0.174157 0.000000
50 Cu 1 5.412859 5.412859 0.174281 -0.000000
51 O 2 3.242368 3.242369 -0.484737 -0.000000
52 Cu 1 5.293039 5.293039 0.413921 -0.000000
53 Cu 1 5.382703 5.382703 0.234593 0.000000
54 Cu 1 5.385133 5.385133 0.229735 0.000000
55 Cu 1 5.384698 5.384698 0.230603 0.000000
56 O 2 3.236270 3.236270 -0.472539 -0.000000
57 Cu 1 5.372297 5.372297 0.255405 -0.000000
58 O 2 3.240045 3.240045 -0.480089 0.000000
59 O 2 3.235967 3.235967 -0.471934 -0.000000
60 Cu 1 5.413050 5.413050 0.173900 0.000000
61 Cu 1 5.412881 5.412881 0.174239 0.000000
62 Cu 1 5.412820 5.412820 0.174361 0.000000
63 O 2 3.242396 3.242396 -0.484792 -0.000000
64 Cu 1 5.372147 5.372147 0.255705 -0.000000
65 O 2 3.239997 3.239998 -0.479995 -0.000000
66 O 2 3.235922 3.235922 -0.471844 0.000000
67 Cu 1 5.413026 5.413026 0.173948 -0.000000
68 Cu 1 5.292887 5.292887 0.414226 -0.000000
69 Cu 1 5.382369 5.382369 0.235262 -0.000000
70 Cu 1 5.385038 5.385038 0.229924 -0.000000
71 Cu 1 5.385243 5.385243 0.229514 0.000000
72 O 2 3.236206 3.236205 -0.472411 0.000000
73 Cu 1 5.383561 5.383561 0.232878 -0.000000
74 Cu 1 5.371963 5.371963 0.256075 -0.000000
75 O 2 3.240064 3.240064 -0.480127 0.000000
76 O 2 3.235773 3.235773 -0.471546 -0.000000
77 Cu 1 5.371904 5.371904 0.256192 -0.000000
78 O 2 3.239988 3.239988 -0.479975 0.000000
79 O 2 3.234795 3.234794 -0.469589 0.000000
80 Cu 1 5.382876 5.382876 0.234248 -0.000000
81 O 2 3.236441 3.236440 -0.472881 0.000000
82 Cu 1 5.383045 5.383045 0.233911 -0.000000
83 Cu 1 5.371099 5.371099 0.257803 0.000000
84 O 2 3.239955 3.239955 -0.479910 -0.000000
85 Cu 1 5.293052 5.293052 0.413896 -0.000000
86 Cu 1 5.385003 5.385003 0.229995 0.000000
87 Cu 1 5.384185 5.384185 0.231630 0.000000
88 O 2 3.236058 3.236058 -0.472116 0.000000
89 Cu 1 5.413004 5.413004 0.173992 -0.000000
90 Cu 1 5.412727 5.412727 0.174546 -0.000000
91 Cu 1 5.412734 5.412734 0.174531 0.000000
92 O 2 3.242412 3.242412 -0.484824 -0.000000
93 Cu 1 5.413057 5.413058 0.173885 -0.000000
94 Cu 1 5.412824 5.412824 0.174352 -0.000000
95 O 2 3.242393 3.242393 -0.484787 0.000000
96 Cu 1 5.413300 5.413300 0.173400 0.000000
97 Cu 1 5.412936 5.412936 0.174128 0.000000
98 Cu 1 5.412944 5.412944 0.174111 -0.000000
99 O 2 3.242355 3.242356 -0.484711 -0.000000
100 Cu 1 5.292907 5.292906 0.414187 0.000000
101 Cu 1 5.384353 5.384353 0.231294 0.000000
102 Cu 1 5.385167 5.385166 0.229667 0.000000
103 O 2 3.236038 3.236038 -0.472076 -0.000000
104 Cu 1 5.413120 5.413120 0.173761 0.000000
105 Cu 1 5.292797 5.292797 0.414405 0.000000
106 Cu 1 5.385919 5.385918 0.228163 0.000000
107 Cu 1 5.384230 5.384230 0.231539 0.000000
108 O 2 3.236230 3.236230 -0.472461 -0.000000
109 Cu 1 5.385358 5.385358 0.229284 0.000000
110 Cu 1 5.385819 5.385819 0.228363 -0.000000
111 Cu 1 5.397263 5.397263 0.205474 0.000000
112 O 2 3.226343 3.226343 -0.452686 0.000000
113 Cu 1 5.387145 5.387145 0.225710 -0.000000
114 Cu 1 5.409730 5.409730 0.180540 0.000000
115 Cu 1 5.403604 5.403605 0.192791 -0.000000
116 Cu 1 5.400810 5.400810 0.198380 -0.000000
117 O 2 3.245884 3.245883 -0.491767 0.000000
118 Cu 1 5.284642 5.284643 0.430715 -0.000001
119 O 2 3.231440 3.231440 -0.462880 -0.000000
120 Cu 1 5.400508 5.400508 0.198984 0.000000
121 Cu 1 5.280437 5.280437 0.439125 -0.000000
122 O 2 3.233882 3.233882 -0.467764 -0.000000
123 Cu 1 5.385878 5.385878 0.228245 0.000000
124 Cu 1 5.384229 5.384229 0.231541 0.000000
125 Cu 1 5.397770 5.397769 0.204461 0.000000
126 O 2 3.226455 3.226455 -0.452910 0.000000
127 Cu 1 5.387062 5.387062 0.225876 -0.000000
128 Cu 1 5.412853 5.412853 0.174294 -0.000000
129 Cu 1 5.397226 5.397226 0.205548 -0.000000
130 O 2 3.247770 3.247770 -0.495540 0.000001
131 Cu 1 5.380393 5.380392 0.239215 0.000000
132 Cu 1 5.383077 5.383077 0.233846 0.000000
133 Cu 1 5.395825 5.395825 0.208350 0.000000
134 O 2 3.229402 3.229402 -0.458804 0.000000
135 Cu 1 5.387062 5.387062 0.225876 0.000000
136 Cu 1 5.415603 5.415603 0.168794 -0.000000
137 Cu 1 5.404431 5.404431 0.191138 0.000000
138 Cu 1 5.407194 5.407193 0.185613 0.000001
139 O 2 3.243805 3.243805 -0.487610 -0.000001
140 Cu 1 5.285517 5.285518 0.428965 -0.000001
141 O 2 3.230369 3.230369 -0.460739 -0.000000
142 Cu 1 5.390803 5.390803 0.218394 -0.000001
143 Cu 1 5.409884 5.409885 0.180231 -0.000000
144 Cu 1 5.404801 5.404801 0.190398 -0.000000
145 Cu 1 5.397947 5.397948 0.204105 -0.000000
146 O 2 3.244470 3.244469 -0.488939 0.000001
147 Cu 1 5.287099 5.287100 0.425801 -0.000000
148 O 2 3.229022 3.229022 -0.458044 0.000000
149 O 2 3.229472 3.229472 -0.458944 -0.000000
150 Cu 1 5.380290 5.380290 0.239420 0.000001
151 Cu 1 5.383348 5.383348 0.233304 0.000001
152 Cu 1 5.400158 5.400158 0.199684 0.000000
153 O 2 3.228391 3.228391 -0.456781 -0.000000
154 Cu 1 5.280397 5.280397 0.439205 -0.000000
155 O 2 3.232951 3.232952 -0.465903 -0.000001
156 O 2 3.232486 3.232486 -0.464973 0.000000
157 Cu 1 5.407079 5.407079 0.185843 -0.000000
158 Cu 1 5.385878 5.385878 0.228244 0.000000
159 Cu 1 5.382757 5.382757 0.234485 0.000000
160 Cu 1 5.393507 5.393507 0.212987 0.000000
161 O 2 3.227717 3.227717 -0.455433 -0.000000
162 Cu 1 5.385823 5.385823 0.228354 0.000000
163 Cu 1 5.413555 5.413555 0.172890 -0.000000
164 Cu 1 5.398284 5.398284 0.203432 0.000000
165 O 2 3.245842 3.245841 -0.491683 0.000000
166 Cu 1 5.384540 5.384540 0.230919 -0.000000
167 Cu 1 5.386941 5.386941 0.226118 0.000000
168 Cu 1 5.396648 5.396647 0.206705 0.000001
169 O 2 3.227431 3.227431 -0.454863 -0.000000
170 Cu 1 5.386192 5.386192 0.227615 0.000000
171 Cu 1 5.418265 5.418265 0.163470 0.000000
172 Cu 1 5.398649 5.398649 0.202702 0.000000
173 Cu 1 5.403631 5.403631 0.192739 -0.000000
174 O 2 3.245357 3.245357 -0.490715 -0.000000
175 Cu 1 5.281460 5.281460 0.437080 -0.000000
176 O 2 3.232849 3.232850 -0.465699 -0.000000
177 O 2 3.232630 3.232629 -0.465259 0.000000
178 Cu 1 5.281023 5.281023 0.437954 -0.000000
179 O 2 3.233344 3.233345 -0.466688 -0.000001
180 O 2 3.233036 3.233035 -0.466071 0.000000
181 Cu 1 5.384066 5.384066 0.231867 0.000000
182 O 2 3.227197 3.227198 -0.454395 -0.000000
183 Cu 1 5.385211 5.385211 0.229579 0.000000
184 Cu 1 5.416801 5.416802 0.166397 -0.000000
185 Cu 1 5.401967 5.401967 0.196066 0.000000
186 Cu 1 5.400860 5.400860 0.198281 0.000000
187 O 2 3.245044 3.245044 -0.490089 -0.000000
188 O 2 3.232135 3.232135 -0.464270 0.000001
189 Cu 1 5.405222 5.405221 0.189557 0.000000
190 Cu 1 5.287237 5.287237 0.425526 -0.000000
191 O 2 3.228949 3.228949 -0.457898 -0.000000
192 Cu 1 5.385102 5.385102 0.229795 -0.000000
193 O 2 3.227414 3.227413 -0.454827 0.000000
194 Cu 1 5.390731 5.390731 0.218538 -0.000000
195 Cu 1 5.412025 5.412025 0.175950 0.000000
196 Cu 1 5.395576 5.395576 0.208849 0.000000
197 O 2 3.245396 3.245396 -0.490791 0.000000
198 Cu 1 5.385894 5.385894 0.228212 -0.000001
199 Cu 1 5.407430 5.407430 0.185140 -0.000000
200 Cu 1 5.400999 5.400999 0.198003 0.000000
201 Cu 1 5.405961 5.405961 0.188077 0.000000
202 O 2 3.247566 3.247565 -0.495131 0.000001
203 Cu 1 5.279977 5.279978 0.440045 -0.000000
204 O 2 3.234187 3.234187 -0.468374 -0.000000
205 O 2 3.232788 3.232789 -0.465577 -0.000000
206 Cu 1 5.382932 5.382931 0.234137 0.000001
207 O 2 3.228427 3.228428 -0.456855 -0.000000
208 Cu 1 5.385313 5.385313 0.229375 -0.000000
209 Cu 1 5.395379 5.395379 0.209242 0.000000
210 Cu 1 5.384764 5.384763 0.230473 0.000000
211 Cu 1 5.398224 5.398224 0.203553 -0.000000
212 Cu 1 5.382757 5.382757 0.234486 0.000001
213 Cu 1 5.398903 5.398902 0.202195 0.000000
214 O 2 3.231259 3.231259 -0.462518 0.000000
215 O 2 3.232053 3.232053 -0.464106 -0.000000
216 O 2 3.233098 3.233098 -0.466196 -0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.691 5.691 0.000 -0.382
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.626 2.626 0.000 0.747
4 Cu 1 11.000 5.714 5.714 0.000 -0.429
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.428
7 O 2 6.000 2.735 2.735 -0.000 0.529
8 Cu 1 11.000 5.499 5.499 0.000 0.001
9 Cu 1 11.000 5.690 5.690 -0.000 -0.379
10 Cu 1 11.000 5.689 5.689 0.000 -0.378
11 Cu 1 11.000 5.690 5.690 0.000 -0.380
12 O 2 6.000 2.621 2.621 0.000 0.758
13 Cu 1 11.000 5.714 5.714 0.000 -0.429
14 Cu 1 11.000 5.714 5.714 0.000 -0.428
15 O 2 6.000 2.735 2.735 0.000 0.529
16 Cu 1 11.000 5.714 5.714 -0.000 -0.429
17 Cu 1 11.000 5.714 5.714 -0.000 -0.428
18 Cu 1 11.000 5.714 5.714 -0.000 -0.429
19 O 2 6.000 2.736 2.736 0.000 0.529
20 Cu 1 11.000 5.499 5.499 -0.000 0.001
21 Cu 1 11.000 5.690 5.690 -0.000 -0.380
22 Cu 1 11.000 5.690 5.690 0.000 -0.379
23 Cu 1 11.000 5.690 5.690 -0.000 -0.380
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.691 5.691 0.000 -0.382
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.626 2.626 -0.000 0.747
28 Cu 1 11.000 5.499 5.499 0.000 0.002
29 Cu 1 11.000 5.690 5.690 -0.000 -0.380
30 Cu 1 11.000 5.690 5.690 -0.000 -0.379
31 Cu 1 11.000 5.690 5.690 0.000 -0.379
32 O 2 6.000 2.621 2.621 -0.000 0.758
33 Cu 1 11.000 5.687 5.687 -0.000 -0.374
34 O 2 6.000 2.620 2.620 0.000 0.760
35 O 2 6.000 2.626 2.626 0.000 0.747
36 Cu 1 11.000 5.714 5.714 0.000 -0.428
37 O 2 6.000 2.624 2.624 -0.000 0.752
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.428
41 O 2 6.000 2.735 2.735 0.000 0.529
42 Cu 1 11.000 5.499 5.499 0.000 0.001
43 Cu 1 11.000 5.690 5.690 0.000 -0.381
44 Cu 1 11.000 5.690 5.690 0.000 -0.380
45 Cu 1 11.000 5.690 5.690 0.000 -0.380
46 O 2 6.000 2.621 2.621 -0.000 0.758
47 Cu 1 11.000 5.689 5.689 -0.000 -0.377
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.429
50 Cu 1 11.000 5.714 5.714 -0.000 -0.429
51 O 2 6.000 2.735 2.735 -0.000 0.529
52 Cu 1 11.000 5.499 5.499 -0.000 0.001
53 Cu 1 11.000 5.690 5.690 0.000 -0.379
54 Cu 1 11.000 5.689 5.689 0.000 -0.378
55 Cu 1 11.000 5.690 5.690 0.000 -0.380
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.691 5.691 0.000 -0.382
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.626 2.626 -0.000 0.747
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.529
64 Cu 1 11.000 5.690 5.690 -0.000 -0.379
65 O 2 6.000 2.620 2.620 -0.000 0.760
66 O 2 6.000 2.625 2.625 0.000 0.749
67 Cu 1 11.000 5.714 5.714 -0.000 -0.428
68 Cu 1 11.000 5.499 5.499 -0.000 0.002
69 Cu 1 11.000 5.690 5.690 -0.000 -0.380
70 Cu 1 11.000 5.690 5.690 -0.000 -0.380
71 Cu 1 11.000 5.690 5.690 -0.000 -0.380
72 O 2 6.000 2.621 2.621 0.000 0.758
73 Cu 1 11.000 5.689 5.689 -0.000 -0.379
74 Cu 1 11.000 5.690 5.690 0.000 -0.381
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.627 2.627 -0.000 0.747
77 Cu 1 11.000 5.689 5.689 -0.000 -0.378
78 O 2 6.000 2.620 2.620 0.000 0.760
79 O 2 6.000 2.624 2.624 0.000 0.752
80 Cu 1 11.000 5.690 5.690 0.000 -0.381
81 O 2 6.000 2.627 2.627 0.000 0.747
82 Cu 1 11.000 5.690 5.690 -0.000 -0.381
83 Cu 1 11.000 5.688 5.688 -0.000 -0.376
84 O 2 6.000 2.620 2.620 -0.000 0.760
85 Cu 1 11.000 5.499 5.499 -0.000 0.001
86 Cu 1 11.000 5.690 5.690 -0.000 -0.379
87 Cu 1 11.000 5.690 5.690 -0.000 -0.380
88 O 2 6.000 2.621 2.621 0.000 0.758
89 Cu 1 11.000 5.714 5.714 -0.000 -0.429
90 Cu 1 11.000 5.714 5.714 -0.000 -0.428
91 Cu 1 11.000 5.714 5.714 0.000 -0.428
92 O 2 6.000 2.736 2.736 0.000 0.529
93 Cu 1 11.000 5.714 5.714 -0.000 -0.429
94 Cu 1 11.000 5.714 5.714 0.000 -0.428
95 O 2 6.000 2.736 2.736 0.000 0.529
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.529
100 Cu 1 11.000 5.499 5.499 0.000 0.001
101 Cu 1 11.000 5.690 5.690 0.000 -0.380
102 Cu 1 11.000 5.690 5.690 0.000 -0.379
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.429
105 Cu 1 11.000 5.499 5.499 0.000 0.002
106 Cu 1 11.000 5.690 5.690 0.000 -0.380
107 Cu 1 11.000 5.690 5.690 0.000 -0.380
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.672 5.672 -0.000 -0.344
110 Cu 1 11.000 5.680 5.680 0.000 -0.360
111 Cu 1 11.000 5.690 5.690 0.000 -0.380
112 O 2 6.000 2.629 2.629 0.000 0.741
113 Cu 1 11.000 5.671 5.671 -0.000 -0.342
114 Cu 1 11.000 5.697 5.697 0.000 -0.394
115 Cu 1 11.000 5.697 5.697 -0.000 -0.394
116 Cu 1 11.000 5.701 5.701 -0.000 -0.403
117 O 2 6.000 2.650 2.650 0.000 0.699
118 Cu 1 11.000 5.509 5.509 -0.000 -0.018
119 O 2 6.000 2.646 2.646 -0.000 0.709
120 Cu 1 11.000 5.693 5.693 -0.000 -0.386
121 Cu 1 11.000 5.511 5.511 0.000 -0.022
122 O 2 6.000 2.653 2.653 -0.000 0.694
123 Cu 1 11.000 5.675 5.675 0.000 -0.350
124 Cu 1 11.000 5.677 5.677 -0.000 -0.353
125 Cu 1 11.000 5.692 5.692 0.000 -0.384
126 O 2 6.000 2.629 2.629 0.000 0.742
127 Cu 1 11.000 5.671 5.671 -0.000 -0.342
128 Cu 1 11.000 5.698 5.698 -0.000 -0.396
129 Cu 1 11.000 5.705 5.705 -0.000 -0.411
130 O 2 6.000 2.649 2.649 0.000 0.701
131 Cu 1 11.000 5.673 5.673 0.000 -0.345
132 Cu 1 11.000 5.674 5.674 -0.000 -0.349
133 Cu 1 11.000 5.691 5.691 -0.000 -0.382
134 O 2 6.000 2.633 2.633 0.000 0.735
135 Cu 1 11.000 5.671 5.671 0.000 -0.341
136 Cu 1 11.000 5.696 5.696 -0.000 -0.393
137 Cu 1 11.000 5.698 5.698 -0.000 -0.396
138 Cu 1 11.000 5.703 5.703 0.000 -0.407
139 O 2 6.000 2.648 2.648 -0.000 0.705
140 Cu 1 11.000 5.507 5.507 0.000 -0.015
141 O 2 6.000 2.645 2.645 -0.000 0.709
142 Cu 1 11.000 5.679 5.679 -0.000 -0.357
143 Cu 1 11.000 5.700 5.700 -0.000 -0.399
144 Cu 1 11.000 5.696 5.696 -0.000 -0.392
145 Cu 1 11.000 5.704 5.704 -0.000 -0.408
146 O 2 6.000 2.648 2.648 0.000 0.703
147 Cu 1 11.000 5.493 5.493 -0.000 0.014
148 O 2 6.000 2.643 2.643 -0.000 0.713
149 O 2 6.000 2.749 2.749 0.000 0.501
150 Cu 1 11.000 5.667 5.667 -0.000 -0.333
151 Cu 1 11.000 5.676 5.676 0.000 -0.352
152 Cu 1 11.000 5.694 5.694 0.000 -0.388
153 O 2 6.000 2.633 2.633 0.000 0.734
154 Cu 1 11.000 5.511 5.511 -0.000 -0.022
155 O 2 6.000 2.653 2.653 -0.000 0.693
156 O 2 6.000 2.752 2.752 -0.000 0.497
157 Cu 1 11.000 5.699 5.699 0.000 -0.398
158 Cu 1 11.000 5.680 5.680 0.000 -0.360
159 Cu 1 11.000 5.676 5.676 0.000 -0.352
160 Cu 1 11.000 5.689 5.689 0.000 -0.378
161 O 2 6.000 2.629 2.629 -0.000 0.742
162 Cu 1 11.000 5.670 5.670 -0.000 -0.340
163 Cu 1 11.000 5.702 5.702 -0.000 -0.403
164 Cu 1 11.000 5.698 5.698 -0.000 -0.395
165 O 2 6.000 2.646 2.646 0.000 0.707
166 Cu 1 11.000 5.676 5.676 -0.000 -0.352
167 Cu 1 11.000 5.677 5.677 0.000 -0.354
168 Cu 1 11.000 5.692 5.692 0.000 -0.384
169 O 2 6.000 2.630 2.630 -0.000 0.739
170 Cu 1 11.000 5.673 5.673 -0.000 -0.345
171 Cu 1 11.000 5.699 5.699 -0.000 -0.398
172 Cu 1 11.000 5.696 5.696 -0.000 -0.393
173 Cu 1 11.000 5.704 5.704 -0.000 -0.409
174 O 2 6.000 2.648 2.648 0.000 0.705
175 Cu 1 11.000 5.504 5.504 0.000 -0.008
176 O 2 6.000 2.645 2.645 -0.000 0.710
177 O 2 6.000 2.750 2.750 0.000 0.501
178 Cu 1 11.000 5.513 5.513 -0.000 -0.026
179 O 2 6.000 2.652 2.652 -0.000 0.695
180 O 2 6.000 2.752 2.752 0.000 0.496
181 Cu 1 11.000 5.677 5.677 0.000 -0.353
182 O 2 6.000 2.629 2.629 -0.000 0.742
183 Cu 1 11.000 5.669 5.669 0.000 -0.337
184 Cu 1 11.000 5.699 5.699 -0.000 -0.398
185 Cu 1 11.000 5.697 5.697 0.000 -0.394
186 Cu 1 11.000 5.698 5.698 0.000 -0.396
187 O 2 6.000 2.645 2.645 -0.000 0.709
188 O 2 6.000 2.751 2.751 0.000 0.499
189 Cu 1 11.000 5.702 5.702 0.000 -0.404
190 Cu 1 11.000 5.501 5.501 0.000 -0.002
191 O 2 6.000 2.640 2.640 -0.000 0.721
192 Cu 1 11.000 5.671 5.671 -0.000 -0.342
193 O 2 6.000 2.631 2.631 0.000 0.738
194 Cu 1 11.000 5.678 5.678 -0.000 -0.355
195 Cu 1 11.000 5.700 5.700 0.000 -0.399
196 Cu 1 11.000 5.697 5.697 0.000 -0.395
197 O 2 6.000 2.650 2.650 0.000 0.701
198 Cu 1 11.000 5.670 5.670 -0.000 -0.340
199 Cu 1 11.000 5.696 5.696 -0.000 -0.392
200 Cu 1 11.000 5.691 5.691 -0.000 -0.381
201 Cu 1 11.000 5.706 5.706 0.000 -0.411
202 O 2 6.000 2.649 2.649 0.000 0.703
203 Cu 1 11.000 5.514 5.514 -0.000 -0.027
204 O 2 6.000 2.655 2.655 -0.000 0.691
205 O 2 6.000 2.753 2.753 -0.000 0.493
206 Cu 1 11.000 5.670 5.670 0.000 -0.340
207 O 2 6.000 2.632 2.632 -0.000 0.735
208 Cu 1 11.000 5.676 5.676 0.000 -0.351
209 Cu 1 11.000 5.690 5.690 0.000 -0.380
210 Cu 1 11.000 5.676 5.676 0.000 -0.352
211 Cu 1 11.000 5.693 5.693 0.000 -0.386
212 Cu 1 11.000 5.673 5.673 0.000 -0.347
213 Cu 1 11.000 5.692 5.692 0.000 -0.383
214 O 2 6.000 2.749 2.749 0.000 0.502
215 O 2 6.000 2.753 2.753 -0.000 0.495
216 O 2 6.000 2.751 2.751 -0.000 0.497
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.737
118 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.945 0.945 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.737
121 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.945 0.945 0.945 0.945 0.945 4.723
132 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.948 0.948 0.948 0.948 0.948 4.738
140 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.725
144 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.741
147 2 0.008 0.008 0.008 0.008 0.008 0.042
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.945 0.945 0.945 0.945 0.944 4.723
150 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.737
154 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.948 0.948 0.948 0.948 0.948 4.739
175 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.737
178 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.721
185 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.946 0.946 0.946 0.946 0.946 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.737
203 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.945 0.945 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.737
118 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.945 0.945 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.737
121 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.945 0.945 0.945 0.945 0.945 4.723
132 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.948 0.948 0.948 0.948 0.948 4.738
140 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.725
144 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.741
147 2 0.008 0.008 0.008 0.008 0.008 0.042
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.945 0.945 0.945 0.945 0.944 4.723
150 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.737
154 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.948 0.948 0.948 0.948 0.948 4.739
175 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.737
178 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.721
185 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.946 0.946 0.946 0.946 0.946 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.737
203 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.945 0.945 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.638563274999797
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -8065.6385632750
Real energy change = 0.0000600716
Predicted change in energy = -0.0006294939
Scaling factor = 0.0000000000
Step size = 0.0219780667
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 329.070
Convergence check :
Max. step size = 0.0219780667
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0030101918
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0058647311
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0011164193
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.6 0.02421668 -8065.6226804727 -8.07E+03
2 Broy./Diag. 0.10E+00 10.8 0.00125750 -8065.4949276826 1.28E-01
3 Broy./Diag. 0.10E+00 10.5 0.00614573 -8065.5599302431 -6.50E-02
4 Broy./Diag. 0.10E+00 10.3 0.00136857 -8065.6431606537 -8.32E-02
5 Broy./Diag. 0.10E+00 10.6 0.00239417 -8065.6542477319 -1.11E-02
6 Broy./Diag. 0.10E+00 10.7 0.00037040 -8065.6587239761 -4.48E-03
7 Broy./Diag. 0.10E+00 10.9 0.00051541 -8065.6363462715 2.24E-02
8 Broy./Diag. 0.10E+00 10.7 0.00022164 -8065.6216180306 1.47E-02
9 Broy./Diag. 0.10E+00 11.0 0.00013481 -8065.6264536575 -4.84E-03
10 Broy./Diag. 0.10E+00 10.8 0.00010113 -8065.6321849231 -5.73E-03
11 Broy./Diag. 0.10E+00 11.1 0.00005461 -8065.6365201786 -4.34E-03
12 Broy./Diag. 0.10E+00 11.0 0.00005955 -8065.6370418858 -5.22E-04
13 Broy./Diag. 0.10E+00 11.4 0.00001579 -8065.6349044809 2.14E-03
14 Broy./Diag. 0.10E+00 10.6 0.00002907 -8065.6337483407 1.16E-03
15 Broy./Diag. 0.10E+00 11.3 0.00001275 -8065.6328700593 8.78E-04
16 Broy./Diag. 0.10E+00 11.2 0.00002167 -8065.6333835674 -5.14E-04
17 Broy./Diag. 0.10E+00 11.1 0.00000451 -8065.6349150506 -1.53E-03
18 Broy./Diag. 0.10E+00 10.9 0.00001455 -8065.6353729075 -4.58E-04
19 Broy./Diag. 0.10E+00 11.8 0.00000263 -8065.6355235442 -1.51E-04
20 Broy./Diag. 0.10E+00 11.2 0.00001486 -8065.6353012836 2.22E-04
21 Broy./Diag. 0.10E+00 11.2 0.00000307 -8065.6351514462 1.50E-04
22 Broy./Diag. 0.10E+00 11.4 0.00000896 -8065.6351993999 -4.80E-05
23 Broy./Diag. 0.10E+00 11.1 0.00000462 -8065.6353631710 -1.64E-04
24 Broy./Diag. 0.10E+00 11.9 0.00000303 -8065.6355420871 -1.79E-04
25 Broy./Diag. 0.10E+00 11.3 0.00000193 -8065.6355938668 -5.18E-05
26 Broy./Diag. 0.10E+00 11.5 0.00000173 -8065.6354728219 1.21E-04
27 Broy./Diag. 0.10E+00 11.4 0.00000135 -8065.6354350116 3.78E-05
28 Broy./Diag. 0.10E+00 11.5 0.00000066 -8065.6354951811 -6.02E-05
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -2015.9997261214 0.0002738786
Core density on regular grids: 2015.9999819676 -0.0000180324
Total charge density on r-space grids: 0.0002558462
Total charge density g-space grids: 0.0002558462
Overlap energy of the core charge distribution: 0.00001521053873
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.68931300863051
Hartree energy: 1542.57342365955537
Exchange-correlation energy: -1374.67393480523447
Dispersion energy: -1.52941592388196
DFT+U energy: 11.19135650448030
Total energy: -8065.63549518110085
Integrated absolute spin density : 0.0001337146
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.373030 5.373031 0.253939 -0.000000
2 O 2 3.240188 3.240188 -0.480376 0.000000
3 O 2 3.236817 3.236817 -0.473634 -0.000000
4 Cu 1 5.413151 5.413151 0.173698 -0.000000
5 Cu 1 5.412870 5.412869 0.174261 0.000000
6 Cu 1 5.412972 5.412972 0.174056 -0.000000
7 O 2 3.242324 3.242324 -0.484648 0.000001
8 Cu 1 5.292912 5.292912 0.414177 0.000000
9 Cu 1 5.382857 5.382857 0.234287 0.000000
10 Cu 1 5.385387 5.385387 0.229227 0.000000
11 Cu 1 5.384933 5.384933 0.230135 -0.000000
12 O 2 3.236157 3.236158 -0.472315 -0.000000
13 Cu 1 5.413069 5.413069 0.173862 0.000000
14 Cu 1 5.412736 5.412736 0.174528 0.000000
15 O 2 3.242375 3.242376 -0.484751 -0.000001
16 Cu 1 5.413017 5.413017 0.173966 0.000000
17 Cu 1 5.412886 5.412885 0.174229 0.000000
18 Cu 1 5.412828 5.412828 0.174344 0.000000
19 O 2 3.242434 3.242435 -0.484870 -0.000001
20 Cu 1 5.293112 5.293112 0.413776 0.000000
21 Cu 1 5.382861 5.382861 0.234278 0.000000
22 Cu 1 5.384179 5.384179 0.231641 -0.000000
23 Cu 1 5.383711 5.383711 0.232579 0.000000
24 O 2 3.236059 3.236059 -0.472118 0.000000
25 Cu 1 5.372489 5.372489 0.255022 -0.000000
26 O 2 3.240095 3.240095 -0.480190 0.000000
27 O 2 3.237759 3.237759 -0.475518 -0.000000
28 Cu 1 5.292883 5.292883 0.414234 -0.000000
29 Cu 1 5.383077 5.383077 0.233847 -0.000000
30 Cu 1 5.385672 5.385672 0.228656 -0.000000
31 Cu 1 5.383417 5.383417 0.233166 -0.000000
32 O 2 3.236329 3.236329 -0.472658 0.000000
33 Cu 1 5.370922 5.370922 0.258155 0.000000
34 O 2 3.239945 3.239945 -0.479890 -0.000000
35 O 2 3.235033 3.235033 -0.470065 -0.000000
36 Cu 1 5.412919 5.412919 0.174162 -0.000000
37 O 2 3.236145 3.236145 -0.472291 0.000000
38 Cu 1 5.413124 5.413124 0.173752 0.000000
39 Cu 1 5.412951 5.412951 0.174099 0.000000
40 Cu 1 5.412787 5.412787 0.174425 0.000000
41 O 2 3.242390 3.242391 -0.484781 -0.000000
42 Cu 1 5.293161 5.293161 0.413678 -0.000000
43 Cu 1 5.382162 5.382163 0.235675 -0.000000
44 Cu 1 5.384396 5.384396 0.231208 -0.000000
45 Cu 1 5.382450 5.382450 0.235100 -0.000000
46 O 2 3.236537 3.236537 -0.473074 0.000000
47 Cu 1 5.370694 5.370694 0.258613 -0.000000
48 O 2 3.239854 3.239854 -0.479707 -0.000000
49 Cu 1 5.412930 5.412930 0.174140 -0.000000
50 Cu 1 5.412856 5.412856 0.174288 0.000000
51 O 2 3.242369 3.242369 -0.484738 -0.000000
52 Cu 1 5.293038 5.293038 0.413925 0.000000
53 Cu 1 5.382713 5.382713 0.234575 -0.000000
54 Cu 1 5.385258 5.385259 0.229483 -0.000000
55 Cu 1 5.384537 5.384537 0.230925 -0.000000
56 O 2 3.236336 3.236335 -0.472671 0.000000
57 Cu 1 5.372523 5.372524 0.254953 -0.000000
58 O 2 3.240098 3.240098 -0.480197 -0.000000
59 O 2 3.236593 3.236593 -0.473187 0.000000
60 Cu 1 5.413086 5.413086 0.173829 -0.000000
61 Cu 1 5.412889 5.412889 0.174222 0.000000
62 Cu 1 5.412812 5.412812 0.174375 -0.000000
63 O 2 3.242384 3.242385 -0.484769 -0.000000
64 Cu 1 5.372464 5.372464 0.255071 -0.000000
65 O 2 3.240047 3.240047 -0.480094 0.000000
66 O 2 3.236597 3.236598 -0.473195 -0.000000
67 Cu 1 5.413064 5.413064 0.173872 0.000000
68 Cu 1 5.292793 5.292793 0.414415 0.000000
69 Cu 1 5.382411 5.382411 0.235177 0.000000
70 Cu 1 5.385235 5.385234 0.229531 0.000001
71 Cu 1 5.385234 5.385234 0.229532 -0.000000
72 O 2 3.236272 3.236272 -0.472544 -0.000001
73 Cu 1 5.383708 5.383708 0.232584 0.000000
74 Cu 1 5.372279 5.372279 0.255442 -0.000000
75 O 2 3.240129 3.240129 -0.480259 -0.000000
76 O 2 3.236132 3.236132 -0.472263 0.000000
77 Cu 1 5.372166 5.372166 0.255669 -0.000000
78 O 2 3.240060 3.240060 -0.480121 -0.000000
79 O 2 3.235223 3.235223 -0.470446 -0.000000
80 Cu 1 5.382649 5.382649 0.234702 0.000000
81 O 2 3.236713 3.236713 -0.473426 -0.000001
82 Cu 1 5.382931 5.382931 0.234139 0.000000
83 Cu 1 5.370838 5.370838 0.258324 -0.000000
84 O 2 3.239976 3.239976 -0.479953 0.000000
85 Cu 1 5.293035 5.293035 0.413930 0.000000
86 Cu 1 5.385113 5.385113 0.229775 0.000000
87 Cu 1 5.383933 5.383933 0.232134 -0.000000
88 O 2 3.236065 3.236065 -0.472131 0.000000
89 Cu 1 5.413006 5.413006 0.173988 0.000000
90 Cu 1 5.412753 5.412753 0.174494 0.000000
91 Cu 1 5.412710 5.412710 0.174580 0.000000
92 O 2 3.242417 3.242418 -0.484835 -0.000000
93 Cu 1 5.413036 5.413036 0.173928 0.000000
94 Cu 1 5.412831 5.412831 0.174338 0.000000
95 O 2 3.242394 3.242394 -0.484788 -0.000001
96 Cu 1 5.413296 5.413296 0.173409 -0.000000
97 Cu 1 5.412954 5.412954 0.174093 -0.000000
98 Cu 1 5.412946 5.412946 0.174108 0.000000
99 O 2 3.242359 3.242359 -0.484717 0.000000
100 Cu 1 5.292925 5.292925 0.414149 -0.000000
101 Cu 1 5.384192 5.384192 0.231616 -0.000000
102 Cu 1 5.384879 5.384880 0.230241 -0.000000
103 O 2 3.236091 3.236091 -0.472182 0.000000
104 Cu 1 5.413146 5.413146 0.173707 0.000000
105 Cu 1 5.292783 5.292783 0.414433 0.000000
106 Cu 1 5.386091 5.386091 0.227817 0.000000
107 Cu 1 5.383952 5.383952 0.232096 -0.000000
108 O 2 3.236249 3.236249 -0.472498 -0.000000
109 Cu 1 5.384707 5.384707 0.230587 0.000000
110 Cu 1 5.385932 5.385932 0.228136 0.000000
111 Cu 1 5.395151 5.395151 0.209698 -0.000000
112 O 2 3.227124 3.227124 -0.454247 -0.000000
113 Cu 1 5.387364 5.387364 0.225272 0.000000
114 Cu 1 5.411002 5.411002 0.177996 -0.000000
115 Cu 1 5.402398 5.402398 0.195204 0.000000
116 Cu 1 5.400303 5.400303 0.199394 0.000000
117 O 2 3.246350 3.246351 -0.492701 -0.000000
118 Cu 1 5.284753 5.284752 0.430494 0.000001
119 O 2 3.231158 3.231158 -0.462316 0.000000
120 Cu 1 5.399134 5.399134 0.201733 0.000000
121 Cu 1 5.282023 5.282023 0.435954 0.000000
122 O 2 3.233241 3.233242 -0.466483 -0.000001
123 Cu 1 5.386948 5.386948 0.226105 0.000000
124 Cu 1 5.385013 5.385013 0.229975 -0.000000
125 Cu 1 5.396223 5.396223 0.207554 -0.000000
126 O 2 3.226804 3.226804 -0.453608 -0.000000
127 Cu 1 5.387140 5.387140 0.225720 -0.000000
128 Cu 1 5.413545 5.413545 0.172910 0.000000
129 Cu 1 5.396456 5.396456 0.207088 0.000000
130 O 2 3.248537 3.248537 -0.497074 -0.000000
131 Cu 1 5.380342 5.380342 0.239316 -0.000000
132 Cu 1 5.384585 5.384585 0.230830 -0.000000
133 Cu 1 5.394319 5.394319 0.211362 0.000000
134 O 2 3.230072 3.230073 -0.460145 -0.000001
135 Cu 1 5.387301 5.387302 0.225397 -0.000000
136 Cu 1 5.415619 5.415619 0.168762 0.000000
137 Cu 1 5.403927 5.403927 0.192146 -0.000000
138 Cu 1 5.407513 5.407513 0.184974 -0.000000
139 O 2 3.244067 3.244066 -0.488133 0.000001
140 Cu 1 5.285588 5.285587 0.428825 0.000001
141 O 2 3.229980 3.229981 -0.459961 -0.000000
142 Cu 1 5.391693 5.391693 0.216614 0.000001
143 Cu 1 5.411706 5.411706 0.176588 0.000000
144 Cu 1 5.404934 5.404933 0.190133 0.000000
145 Cu 1 5.396985 5.396984 0.206031 0.000000
146 O 2 3.243864 3.243865 -0.487729 -0.000001
147 Cu 1 5.288344 5.288344 0.423312 0.000000
148 O 2 3.228336 3.228336 -0.456672 -0.000001
149 O 2 3.229969 3.229969 -0.459939 -0.000000
150 Cu 1 5.379845 5.379845 0.240310 -0.000001
151 Cu 1 5.383537 5.383538 0.232925 -0.000001
152 Cu 1 5.400319 5.400319 0.199361 -0.000000
153 O 2 3.228602 3.228602 -0.457205 0.000000
154 Cu 1 5.281666 5.281666 0.436668 0.000000
155 O 2 3.232381 3.232380 -0.464761 0.000001
156 O 2 3.232021 3.232022 -0.464043 -0.000000
157 Cu 1 5.405677 5.405677 0.188647 0.000000
158 Cu 1 5.386033 5.386033 0.227934 -0.000000
159 Cu 1 5.384281 5.384281 0.231437 -0.000000
160 Cu 1 5.391648 5.391648 0.216704 0.000000
161 O 2 3.228722 3.228722 -0.457444 0.000001
162 Cu 1 5.384956 5.384956 0.230088 -0.000000
163 Cu 1 5.413008 5.413007 0.173985 0.000000
164 Cu 1 5.398847 5.398847 0.202306 -0.000000
165 O 2 3.245724 3.245723 -0.491447 0.000000
166 Cu 1 5.384116 5.384116 0.231768 0.000000
167 Cu 1 5.386354 5.386354 0.227291 -0.000000
168 Cu 1 5.395424 5.395425 0.209151 -0.000001
169 O 2 3.228014 3.228014 -0.456028 -0.000000
170 Cu 1 5.385977 5.385978 0.228045 -0.000000
171 Cu 1 5.416158 5.416159 0.167683 -0.000000
172 Cu 1 5.398407 5.398407 0.203186 -0.000000
173 Cu 1 5.404261 5.404261 0.191479 0.000000
174 O 2 3.245887 3.245886 -0.491773 0.000001
175 Cu 1 5.282100 5.282100 0.435800 0.000001
176 O 2 3.232119 3.232120 -0.464239 -0.000001
177 O 2 3.232820 3.232821 -0.465640 -0.000001
178 Cu 1 5.282522 5.282522 0.434956 0.000000
179 O 2 3.233432 3.233430 -0.466862 0.000002
180 O 2 3.232696 3.232697 -0.465393 -0.000000
181 Cu 1 5.385315 5.385315 0.229371 -0.000000
182 O 2 3.228241 3.228241 -0.456482 0.000000
183 Cu 1 5.384438 5.384438 0.231124 -0.000000
184 Cu 1 5.417210 5.417210 0.165580 0.000000
185 Cu 1 5.400323 5.400323 0.199355 -0.000000
186 Cu 1 5.401547 5.401547 0.196905 -0.000000
187 O 2 3.244250 3.244250 -0.488500 0.000001
188 O 2 3.232529 3.232530 -0.465059 -0.000001
189 Cu 1 5.403841 5.403841 0.192317 -0.000000
190 Cu 1 5.286006 5.286005 0.427990 0.000001
191 O 2 3.228273 3.228273 -0.456546 0.000000
192 Cu 1 5.384565 5.384565 0.230870 0.000000
193 O 2 3.227907 3.227907 -0.455813 0.000000
194 Cu 1 5.390668 5.390667 0.218665 0.000000
195 Cu 1 5.412995 5.412995 0.174011 -0.000000
196 Cu 1 5.395984 5.395984 0.208033 0.000000
197 O 2 3.245063 3.245062 -0.490125 0.000001
198 Cu 1 5.386360 5.386359 0.227281 0.000001
199 Cu 1 5.407132 5.407132 0.185736 0.000000
200 Cu 1 5.399625 5.399625 0.200749 -0.000000
201 Cu 1 5.405768 5.405768 0.188464 0.000000
202 O 2 3.247697 3.247697 -0.495394 -0.000000
203 Cu 1 5.282545 5.282545 0.434910 0.000001
204 O 2 3.233313 3.233314 -0.466627 -0.000001
205 O 2 3.232203 3.232202 -0.464405 0.000000
206 Cu 1 5.382310 5.382311 0.235380 -0.000001
207 O 2 3.228571 3.228571 -0.457142 0.000000
208 Cu 1 5.385697 5.385698 0.228605 -0.000000
209 Cu 1 5.393907 5.393907 0.212186 -0.000000
210 Cu 1 5.384230 5.384230 0.231539 -0.000000
211 Cu 1 5.398478 5.398478 0.203045 0.000000
212 Cu 1 5.383624 5.383624 0.232753 -0.000000
213 Cu 1 5.398195 5.398196 0.203609 -0.000000
214 O 2 3.231470 3.231471 -0.462942 -0.000001
215 O 2 3.232455 3.232455 -0.464910 -0.000000
216 O 2 3.232698 3.232699 -0.465398 -0.000001
# Total charge and spin 1008.000000 1008.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.692 5.692 -0.000 -0.385
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.628 2.628 -0.000 0.744
4 Cu 1 11.000 5.714 5.714 -0.000 -0.429
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.428
7 O 2 6.000 2.735 2.735 0.000 0.529
8 Cu 1 11.000 5.499 5.499 0.000 0.002
9 Cu 1 11.000 5.690 5.690 0.000 -0.380
10 Cu 1 11.000 5.689 5.689 -0.000 -0.379
11 Cu 1 11.000 5.690 5.690 0.000 -0.380
12 O 2 6.000 2.621 2.621 -0.000 0.758
13 Cu 1 11.000 5.714 5.714 0.000 -0.429
14 Cu 1 11.000 5.714 5.714 0.000 -0.428
15 O 2 6.000 2.735 2.735 -0.000 0.529
16 Cu 1 11.000 5.714 5.714 0.000 -0.429
17 Cu 1 11.000 5.714 5.714 0.000 -0.428
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.736 2.736 -0.000 0.529
20 Cu 1 11.000 5.499 5.499 0.000 0.001
21 Cu 1 11.000 5.690 5.690 0.000 -0.380
22 Cu 1 11.000 5.690 5.690 -0.000 -0.379
23 Cu 1 11.000 5.690 5.690 0.000 -0.381
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.692 5.692 0.000 -0.383
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.628 2.628 -0.000 0.745
28 Cu 1 11.000 5.499 5.499 0.000 0.002
29 Cu 1 11.000 5.690 5.690 0.000 -0.381
30 Cu 1 11.000 5.690 5.690 0.000 -0.380
31 Cu 1 11.000 5.690 5.690 -0.000 -0.380
32 O 2 6.000 2.621 2.621 0.000 0.758
33 Cu 1 11.000 5.688 5.688 0.000 -0.376
34 O 2 6.000 2.620 2.620 -0.000 0.760
35 O 2 6.000 2.627 2.627 -0.000 0.747
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.625 2.625 0.000 0.750
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.428
41 O 2 6.000 2.735 2.735 0.000 0.529
42 Cu 1 11.000 5.499 5.499 0.000 0.001
43 Cu 1 11.000 5.691 5.691 -0.000 -0.381
44 Cu 1 11.000 5.690 5.690 -0.000 -0.380
45 Cu 1 11.000 5.690 5.690 -0.000 -0.380
46 O 2 6.000 2.621 2.621 0.000 0.758
47 Cu 1 11.000 5.688 5.688 0.000 -0.377
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.429
50 Cu 1 11.000 5.714 5.714 0.000 -0.429
51 O 2 6.000 2.735 2.735 -0.000 0.529
52 Cu 1 11.000 5.499 5.499 0.000 0.001
53 Cu 1 11.000 5.690 5.690 0.000 -0.380
54 Cu 1 11.000 5.689 5.689 -0.000 -0.379
55 Cu 1 11.000 5.690 5.690 -0.000 -0.381
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.692 5.692 -0.000 -0.384
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.627 2.627 0.000 0.745
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.529
64 Cu 1 11.000 5.691 5.691 0.000 -0.381
65 O 2 6.000 2.620 2.620 0.000 0.760
66 O 2 6.000 2.627 2.627 -0.000 0.746
67 Cu 1 11.000 5.714 5.714 0.000 -0.428
68 Cu 1 11.000 5.499 5.499 0.000 0.002
69 Cu 1 11.000 5.690 5.690 0.000 -0.380
70 Cu 1 11.000 5.690 5.690 0.000 -0.380
71 Cu 1 11.000 5.690 5.690 0.000 -0.380
72 O 2 6.000 2.621 2.621 -0.000 0.758
73 Cu 1 11.000 5.689 5.689 0.000 -0.379
74 Cu 1 11.000 5.692 5.692 -0.000 -0.383
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.627 2.627 0.000 0.746
77 Cu 1 11.000 5.690 5.690 -0.000 -0.380
78 O 2 6.000 2.620 2.620 0.000 0.760
79 O 2 6.000 2.625 2.625 -0.000 0.750
80 Cu 1 11.000 5.690 5.690 0.000 -0.381
81 O 2 6.000 2.627 2.627 -0.000 0.746
82 Cu 1 11.000 5.690 5.690 0.000 -0.381
83 Cu 1 11.000 5.688 5.688 0.000 -0.375
84 O 2 6.000 2.620 2.620 0.000 0.760
85 Cu 1 11.000 5.499 5.499 0.000 0.001
86 Cu 1 11.000 5.690 5.690 0.000 -0.380
87 Cu 1 11.000 5.690 5.690 0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.758
89 Cu 1 11.000 5.714 5.714 0.000 -0.429
90 Cu 1 11.000 5.714 5.714 0.000 -0.428
91 Cu 1 11.000 5.714 5.714 0.000 -0.428
92 O 2 6.000 2.736 2.736 -0.000 0.529
93 Cu 1 11.000 5.714 5.714 0.000 -0.429
94 Cu 1 11.000 5.714 5.714 0.000 -0.428
95 O 2 6.000 2.736 2.736 -0.000 0.529
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.529
100 Cu 1 11.000 5.499 5.499 -0.000 0.001
101 Cu 1 11.000 5.690 5.690 0.000 -0.380
102 Cu 1 11.000 5.690 5.690 -0.000 -0.379
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.429
105 Cu 1 11.000 5.499 5.499 0.000 0.002
106 Cu 1 11.000 5.690 5.690 0.000 -0.380
107 Cu 1 11.000 5.690 5.690 0.000 -0.381
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.670 5.670 0.000 -0.340
110 Cu 1 11.000 5.680 5.680 0.000 -0.360
111 Cu 1 11.000 5.687 5.687 0.000 -0.374
112 O 2 6.000 2.631 2.631 -0.000 0.738
113 Cu 1 11.000 5.670 5.670 0.000 -0.341
114 Cu 1 11.000 5.699 5.699 -0.000 -0.398
115 Cu 1 11.000 5.696 5.696 0.000 -0.391
116 Cu 1 11.000 5.701 5.701 0.000 -0.401
117 O 2 6.000 2.651 2.651 -0.000 0.698
118 Cu 1 11.000 5.510 5.510 0.000 -0.021
119 O 2 6.000 2.645 2.645 0.000 0.711
120 Cu 1 11.000 5.691 5.691 0.000 -0.383
121 Cu 1 11.000 5.516 5.516 0.000 -0.031
122 O 2 6.000 2.651 2.651 -0.000 0.698
123 Cu 1 11.000 5.676 5.676 0.000 -0.351
124 Cu 1 11.000 5.677 5.677 0.000 -0.354
125 Cu 1 11.000 5.688 5.688 0.000 -0.376
126 O 2 6.000 2.631 2.631 -0.000 0.739
127 Cu 1 11.000 5.671 5.671 0.000 -0.342
128 Cu 1 11.000 5.700 5.700 0.000 -0.400
129 Cu 1 11.000 5.705 5.705 0.000 -0.410
130 O 2 6.000 2.651 2.651 -0.000 0.698
131 Cu 1 11.000 5.673 5.673 0.000 -0.345
132 Cu 1 11.000 5.677 5.677 0.000 -0.354
133 Cu 1 11.000 5.688 5.688 0.000 -0.375
134 O 2 6.000 2.634 2.634 -0.000 0.732
135 Cu 1 11.000 5.671 5.671 -0.000 -0.342
136 Cu 1 11.000 5.698 5.698 0.000 -0.396
137 Cu 1 11.000 5.696 5.696 0.000 -0.392
138 Cu 1 11.000 5.704 5.704 -0.000 -0.409
139 O 2 6.000 2.648 2.648 0.000 0.705
140 Cu 1 11.000 5.506 5.506 0.000 -0.013
141 O 2 6.000 2.644 2.644 -0.000 0.712
142 Cu 1 11.000 5.679 5.679 0.000 -0.358
143 Cu 1 11.000 5.702 5.702 0.000 -0.404
144 Cu 1 11.000 5.695 5.695 0.000 -0.390
145 Cu 1 11.000 5.702 5.702 0.000 -0.404
146 O 2 6.000 2.646 2.646 -0.000 0.707
147 Cu 1 11.000 5.499 5.499 0.000 0.003
148 O 2 6.000 2.642 2.642 -0.000 0.717
149 O 2 6.000 2.750 2.750 -0.000 0.500
150 Cu 1 11.000 5.665 5.665 0.000 -0.330
151 Cu 1 11.000 5.675 5.675 -0.000 -0.351
152 Cu 1 11.000 5.693 5.693 -0.000 -0.387
153 O 2 6.000 2.633 2.633 -0.000 0.733
154 Cu 1 11.000 5.514 5.514 0.000 -0.028
155 O 2 6.000 2.653 2.653 0.000 0.695
156 O 2 6.000 2.749 2.749 -0.000 0.501
157 Cu 1 11.000 5.697 5.697 -0.000 -0.394
158 Cu 1 11.000 5.680 5.680 -0.000 -0.360
159 Cu 1 11.000 5.679 5.679 -0.000 -0.359
160 Cu 1 11.000 5.686 5.686 -0.000 -0.372
161 O 2 6.000 2.631 2.631 0.000 0.739
162 Cu 1 11.000 5.669 5.669 -0.000 -0.337
163 Cu 1 11.000 5.702 5.702 0.000 -0.404
164 Cu 1 11.000 5.699 5.699 -0.000 -0.397
165 O 2 6.000 2.646 2.646 0.000 0.709
166 Cu 1 11.000 5.675 5.675 0.000 -0.350
167 Cu 1 11.000 5.677 5.677 0.000 -0.353
168 Cu 1 11.000 5.690 5.690 -0.000 -0.380
169 O 2 6.000 2.631 2.631 -0.000 0.737
170 Cu 1 11.000 5.672 5.672 0.000 -0.344
171 Cu 1 11.000 5.698 5.698 0.000 -0.396
172 Cu 1 11.000 5.697 5.697 -0.000 -0.393
173 Cu 1 11.000 5.705 5.705 -0.000 -0.410
174 O 2 6.000 2.648 2.648 0.000 0.704
175 Cu 1 11.000 5.506 5.506 -0.000 -0.012
176 O 2 6.000 2.642 2.642 -0.000 0.716
177 O 2 6.000 2.751 2.751 -0.000 0.498
178 Cu 1 11.000 5.516 5.516 -0.000 -0.033
179 O 2 6.000 2.653 2.653 0.000 0.695
180 O 2 6.000 2.750 2.750 -0.000 0.500
181 Cu 1 11.000 5.678 5.678 -0.000 -0.356
182 O 2 6.000 2.631 2.631 0.000 0.739
183 Cu 1 11.000 5.668 5.668 -0.000 -0.336
184 Cu 1 11.000 5.700 5.700 0.000 -0.400
185 Cu 1 11.000 5.695 5.695 -0.000 -0.389
186 Cu 1 11.000 5.698 5.698 -0.000 -0.397
187 O 2 6.000 2.642 2.642 0.000 0.716
188 O 2 6.000 2.753 2.753 -0.000 0.495
189 Cu 1 11.000 5.700 5.700 -0.000 -0.399
190 Cu 1 11.000 5.499 5.499 -0.000 0.001
191 O 2 6.000 2.638 2.638 0.000 0.724
192 Cu 1 11.000 5.669 5.669 0.000 -0.339
193 O 2 6.000 2.632 2.632 0.000 0.736
194 Cu 1 11.000 5.677 5.677 -0.000 -0.355
195 Cu 1 11.000 5.700 5.700 -0.000 -0.401
196 Cu 1 11.000 5.697 5.697 0.000 -0.395
197 O 2 6.000 2.648 2.648 0.000 0.704
198 Cu 1 11.000 5.670 5.670 0.000 -0.340
199 Cu 1 11.000 5.698 5.698 -0.000 -0.396
200 Cu 1 11.000 5.688 5.688 0.000 -0.375
201 Cu 1 11.000 5.704 5.704 0.000 -0.408
202 O 2 6.000 2.649 2.649 -0.000 0.702
203 Cu 1 11.000 5.519 5.519 0.000 -0.038
204 O 2 6.000 2.652 2.652 -0.000 0.696
205 O 2 6.000 2.750 2.750 0.000 0.501
206 Cu 1 11.000 5.668 5.668 -0.000 -0.336
207 O 2 6.000 2.632 2.632 0.000 0.736
208 Cu 1 11.000 5.677 5.677 -0.000 -0.353
209 Cu 1 11.000 5.687 5.687 0.000 -0.374
210 Cu 1 11.000 5.676 5.676 0.000 -0.352
211 Cu 1 11.000 5.693 5.693 0.000 -0.387
212 Cu 1 11.000 5.675 5.675 -0.000 -0.350
213 Cu 1 11.000 5.690 5.690 -0.000 -0.381
214 O 2 6.000 2.750 2.750 -0.000 0.501
215 O 2 6.000 2.752 2.752 -0.000 0.495
216 O 2 6.000 2.750 2.750 -0.000 0.501
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.725
113 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.737
118 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.736
121 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.945 0.945 0.945 0.945 0.945 4.723
132 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.948 0.948 0.948 0.948 0.948 4.738
140 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.725
144 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.739
147 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.945 0.945 0.945 0.945 0.945 4.723
150 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.736
154 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.948 0.948 0.948 0.948 0.948 4.739
175 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.736
178 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.721
185 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.740
190 2 0.009 0.009 0.009 0.009 0.009 0.043
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.946 0.946 0.946 0.946 0.946 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.736
203 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.725
113 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.737
118 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.736
121 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.945 0.945 0.945 0.945 0.945 4.723
132 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.948 0.948 0.948 0.948 0.948 4.738
140 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.725
144 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.739
147 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.945 0.945 0.945 0.945 0.945 4.723
150 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.736
154 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.948 0.948 0.948 0.948 0.948 4.739
175 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.736
178 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.721
185 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.740
190 2 0.009 0.009 0.009 0.009 0.009 0.043
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.946 0.946 0.946 0.946 0.946 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.736
203 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.635552266214290
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -8065.6355522662
Real energy change = 0.0030110088
Predicted change in energy = -0.0020151047
Scaling factor = 0.0000000000
Step size = 0.0674303638
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 326.327
Convergence check :
Max. step size = 0.0674303638
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0098173441
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0069795041
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0013310741
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 7
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.6 0.01847635 -8065.6192690145 -8.07E+03
2 Broy./Diag. 0.10E+00 10.9 0.00156971 -8065.7676690858 -1.48E-01
3 Broy./Diag. 0.10E+00 10.5 0.00550436 -8065.7050359423 6.26E-02
4 Broy./Diag. 0.10E+00 10.8 0.00137791 -8065.6105527264 9.45E-02
5 Broy./Diag. 0.10E+00 10.6 0.00212601 -8065.6160853220 -5.53E-03
6 Broy./Diag. 0.10E+00 10.5 0.00035937 -8065.6227095829 -6.62E-03
7 Broy./Diag. 0.10E+00 10.8 0.00052600 -8065.6404992070 -1.78E-02
8 Broy./Diag. 0.10E+00 10.6 0.00022408 -8065.6503465742 -9.85E-03
9 Broy./Diag. 0.10E+00 11.6 0.00013531 -8065.6426384762 7.71E-03
10 Broy./Diag. 0.10E+00 10.9 0.00009033 -8065.6369746191 5.66E-03
11 Broy./Diag. 0.10E+00 11.0 0.00004630 -8065.6349429032 2.03E-03
12 Broy./Diag. 0.10E+00 10.8 0.00003977 -8065.6352034837 -2.61E-04
13 Broy./Diag. 0.10E+00 10.5 0.00001268 -8065.6366606064 -1.46E-03
14 Broy./Diag. 0.10E+00 10.9 0.00003345 -8065.6365522966 1.08E-04
15 Broy./Diag. 0.10E+00 11.2 0.00001046 -8065.6356182072 9.34E-04
16 Broy./Diag. 0.10E+00 10.9 0.00002299 -8065.6352265095 3.92E-04
17 Broy./Diag. 0.10E+00 11.3 0.00000315 -8065.6348028585 4.24E-04
18 Broy./Diag. 0.10E+00 12.8 0.00001553 -8065.6348010239 1.83E-06
19 Broy./Diag. 0.10E+00 11.4 0.00000285 -8065.6346568622 1.44E-04
20 Broy./Diag. 0.10E+00 11.3 0.00001049 -8065.6345780379 7.88E-05
21 Broy./Diag. 0.10E+00 11.5 0.00000339 -8065.6343650081 2.13E-04
22 Broy./Diag. 0.10E+00 11.6 0.00000813 -8065.6342099842 1.55E-04
23 Broy./Diag. 0.10E+00 11.3 0.00000515 -8065.6339815357 2.28E-04
24 Broy./Diag. 0.10E+00 11.1 0.00000335 -8065.6339340709 4.75E-05
25 Broy./Diag. 0.10E+00 11.6 0.00000280 -8065.6339925605 -5.85E-05
26 Broy./Diag. 0.10E+00 11.9 0.00000147 -8065.6341092839 -1.17E-04
27 Broy./Diag. 0.10E+00 12.0 0.00000203 -8065.6341090099 2.74E-07
28 Broy./Diag. 0.10E+00 11.4 0.00000056 -8065.6340209046 8.81E-05
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -2015.9997260664 0.0002739336
Core density on regular grids: 2015.9999819648 -0.0000180352
Total charge density on r-space grids: 0.0002558984
Total charge density g-space grids: 0.0002558984
Overlap energy of the core charge distribution: 0.00001519900295
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.69668431089576
Hartree energy: 1542.57080276421948
Exchange-correlation energy: -1374.67782762695060
Dispersion energy: -1.52953797363288
DFT+U energy: 11.19209525700759
Total energy: -8065.63402090464660
Integrated absolute spin density : 0.0001746853
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.373174 5.373173 0.253653 0.000000
2 O 2 3.240212 3.240212 -0.480423 0.000000
3 O 2 3.236930 3.236930 -0.473860 0.000000
4 Cu 1 5.413172 5.413172 0.173656 0.000000
5 Cu 1 5.412863 5.412864 0.174273 -0.000000
6 Cu 1 5.412969 5.412969 0.174061 0.000000
7 O 2 3.242316 3.242316 -0.484632 -0.000000
8 Cu 1 5.292884 5.292884 0.414232 -0.000000
9 Cu 1 5.382920 5.382921 0.234159 -0.000000
10 Cu 1 5.385503 5.385503 0.228994 -0.000000
11 Cu 1 5.384862 5.384861 0.230277 0.000000
12 O 2 3.236183 3.236183 -0.472365 0.000000
13 Cu 1 5.413080 5.413080 0.173840 -0.000000
14 Cu 1 5.412721 5.412721 0.174558 -0.000000
15 O 2 3.242369 3.242368 -0.484737 0.000001
16 Cu 1 5.413018 5.413019 0.173963 -0.000000
17 Cu 1 5.412879 5.412880 0.174241 -0.000000
18 Cu 1 5.412815 5.412815 0.174370 -0.000000
19 O 2 3.242435 3.242434 -0.484868 0.000001
20 Cu 1 5.293095 5.293095 0.413811 -0.000000
21 Cu 1 5.382889 5.382889 0.234222 -0.000000
22 Cu 1 5.384261 5.384261 0.231479 0.000000
23 Cu 1 5.383618 5.383618 0.232764 -0.000000
24 O 2 3.236021 3.236021 -0.472042 -0.000000
25 Cu 1 5.372480 5.372480 0.255040 0.000000
26 O 2 3.240096 3.240096 -0.480192 0.000000
27 O 2 3.237884 3.237883 -0.475767 0.000000
28 Cu 1 5.292839 5.292839 0.414322 -0.000000
29 Cu 1 5.383173 5.383173 0.233655 0.000000
30 Cu 1 5.385831 5.385831 0.228338 -0.000000
31 Cu 1 5.383387 5.383386 0.233227 0.000000
32 O 2 3.236312 3.236312 -0.472623 -0.000000
33 Cu 1 5.371081 5.371081 0.257839 -0.000000
34 O 2 3.239970 3.239970 -0.479941 0.000000
35 O 2 3.235019 3.235019 -0.470038 -0.000000
36 Cu 1 5.412926 5.412926 0.174148 0.000000
37 O 2 3.236246 3.236246 -0.472491 0.000000
38 Cu 1 5.413124 5.413125 0.173751 -0.000000
39 Cu 1 5.412954 5.412954 0.174092 -0.000000
40 Cu 1 5.412766 5.412766 0.174467 -0.000000
41 O 2 3.242385 3.242385 -0.484771 0.000000
42 Cu 1 5.293192 5.293192 0.413616 -0.000000
43 Cu 1 5.382089 5.382089 0.235823 0.000000
44 Cu 1 5.384444 5.384444 0.231112 0.000000
45 Cu 1 5.382228 5.382228 0.235543 0.000000
46 O 2 3.236543 3.236543 -0.473085 0.000000
47 Cu 1 5.370632 5.370632 0.258737 0.000000
48 O 2 3.239862 3.239861 -0.479723 0.000000
49 Cu 1 5.412917 5.412917 0.174167 -0.000000
50 Cu 1 5.412834 5.412834 0.174331 -0.000000
51 O 2 3.242370 3.242369 -0.484739 0.000000
52 Cu 1 5.293049 5.293049 0.413902 -0.000000
53 Cu 1 5.382625 5.382625 0.234750 0.000000
54 Cu 1 5.385240 5.385240 0.229520 0.000000
55 Cu 1 5.384459 5.384458 0.231083 0.000000
56 O 2 3.236385 3.236385 -0.472771 -0.000000
57 Cu 1 5.372702 5.372702 0.254596 0.000000
58 O 2 3.240123 3.240123 -0.480247 0.000000
59 O 2 3.236747 3.236747 -0.473494 -0.000000
60 Cu 1 5.413087 5.413087 0.173826 -0.000000
61 Cu 1 5.412880 5.412880 0.174241 -0.000000
62 Cu 1 5.412797 5.412797 0.174406 -0.000000
63 O 2 3.242381 3.242381 -0.484762 0.000000
64 Cu 1 5.372635 5.372635 0.254731 0.000000
65 O 2 3.240075 3.240074 -0.480149 0.000000
66 O 2 3.236771 3.236771 -0.473542 0.000000
67 Cu 1 5.413069 5.413069 0.173862 -0.000000
68 Cu 1 5.292778 5.292778 0.414444 -0.000000
69 Cu 1 5.382400 5.382400 0.235200 -0.000000
70 Cu 1 5.385285 5.385285 0.229430 -0.000000
71 Cu 1 5.385212 5.385211 0.229577 0.000000
72 O 2 3.236313 3.236312 -0.472625 0.000000
73 Cu 1 5.383780 5.383780 0.232441 -0.000000
74 Cu 1 5.372445 5.372445 0.255110 0.000000
75 O 2 3.240156 3.240156 -0.480312 0.000000
76 O 2 3.236165 3.236165 -0.472331 -0.000000
77 Cu 1 5.372334 5.372334 0.255332 0.000000
78 O 2 3.240099 3.240098 -0.480197 0.000000
79 O 2 3.235349 3.235348 -0.470697 0.000000
80 Cu 1 5.382574 5.382574 0.234852 -0.000000
81 O 2 3.236756 3.236755 -0.473511 0.000001
82 Cu 1 5.382880 5.382880 0.234240 -0.000000
83 Cu 1 5.370871 5.370871 0.258257 0.000000
84 O 2 3.240003 3.240003 -0.480006 0.000000
85 Cu 1 5.293042 5.293043 0.413915 -0.000000
86 Cu 1 5.385147 5.385148 0.229705 -0.000000
87 Cu 1 5.383852 5.383851 0.232297 0.000000
88 O 2 3.236070 3.236070 -0.472140 -0.000000
89 Cu 1 5.413001 5.413001 0.173999 -0.000000
90 Cu 1 5.412760 5.412761 0.174479 -0.000001
91 Cu 1 5.412698 5.412698 0.174604 -0.000000
92 O 2 3.242415 3.242415 -0.484830 0.000001
93 Cu 1 5.413027 5.413028 0.173945 -0.000001
94 Cu 1 5.412833 5.412833 0.174334 -0.000000
95 O 2 3.242386 3.242385 -0.484770 0.000001
96 Cu 1 5.413289 5.413289 0.173423 -0.000000
97 Cu 1 5.412951 5.412951 0.174098 -0.000000
98 Cu 1 5.412935 5.412935 0.174130 -0.000000
99 O 2 3.242355 3.242355 -0.484710 0.000000
100 Cu 1 5.292922 5.292922 0.414156 -0.000000
101 Cu 1 5.384156 5.384156 0.231688 0.000000
102 Cu 1 5.384759 5.384758 0.230483 0.000000
103 O 2 3.236107 3.236107 -0.472214 -0.000000
104 Cu 1 5.413150 5.413150 0.173700 -0.000000
105 Cu 1 5.292765 5.292765 0.414470 -0.000000
106 Cu 1 5.386198 5.386198 0.227604 -0.000000
107 Cu 1 5.383825 5.383824 0.232351 0.000000
108 O 2 3.236261 3.236261 -0.472521 0.000000
109 Cu 1 5.384604 5.384604 0.230792 -0.000000
110 Cu 1 5.385812 5.385812 0.228376 -0.000000
111 Cu 1 5.394278 5.394278 0.211445 0.000000
112 O 2 3.227367 3.227368 -0.454735 -0.000000
113 Cu 1 5.387449 5.387449 0.225103 -0.000000
114 Cu 1 5.411255 5.411255 0.177490 0.000000
115 Cu 1 5.401845 5.401845 0.196310 0.000000
116 Cu 1 5.400217 5.400217 0.199566 -0.000000
117 O 2 3.246531 3.246531 -0.493062 -0.000000
118 Cu 1 5.284838 5.284838 0.430324 -0.000001
119 O 2 3.231272 3.231272 -0.462544 0.000000
120 Cu 1 5.398374 5.398374 0.203252 0.000000
121 Cu 1 5.282390 5.282390 0.435220 -0.000000
122 O 2 3.232796 3.232795 -0.465591 0.000001
123 Cu 1 5.387450 5.387450 0.225100 -0.000000
124 Cu 1 5.385455 5.385455 0.229090 -0.000000
125 Cu 1 5.395671 5.395671 0.208657 -0.000000
126 O 2 3.226997 3.226997 -0.453994 0.000000
127 Cu 1 5.387169 5.387168 0.225663 0.000000
128 Cu 1 5.413635 5.413635 0.172730 0.000000
129 Cu 1 5.396108 5.396108 0.207784 -0.000000
130 O 2 3.248522 3.248523 -0.497045 -0.000000
131 Cu 1 5.380363 5.380363 0.239274 -0.000000
132 Cu 1 5.385231 5.385231 0.229538 0.000000
133 Cu 1 5.393757 5.393758 0.212485 -0.000000
134 O 2 3.230053 3.230052 -0.460105 0.000001
135 Cu 1 5.387466 5.387466 0.225068 0.000000
136 Cu 1 5.415707 5.415707 0.168586 -0.000001
137 Cu 1 5.403716 5.403715 0.192569 0.000000
138 Cu 1 5.407638 5.407638 0.184724 0.000001
139 O 2 3.244419 3.244421 -0.488840 -0.000001
140 Cu 1 5.285533 5.285534 0.428933 -0.000001
141 O 2 3.229956 3.229955 -0.459910 0.000001
142 Cu 1 5.391987 5.391987 0.216027 -0.000000
143 Cu 1 5.412383 5.412383 0.175234 -0.000000
144 Cu 1 5.405008 5.405008 0.189983 0.000000
145 Cu 1 5.396751 5.396751 0.206497 0.000000
146 O 2 3.243797 3.243797 -0.487594 -0.000000
147 Cu 1 5.288886 5.288886 0.422228 -0.000000
148 O 2 3.228217 3.228216 -0.456433 0.000001
149 O 2 3.230002 3.230004 -0.460006 -0.000001
150 Cu 1 5.379849 5.379849 0.240302 0.000000
151 Cu 1 5.383703 5.383702 0.232595 0.000000
152 Cu 1 5.399946 5.399946 0.200108 -0.000000
153 O 2 3.228589 3.228589 -0.457178 -0.000000
154 Cu 1 5.282156 5.282157 0.435687 -0.000000
155 O 2 3.232095 3.232095 -0.464190 0.000000
156 O 2 3.232072 3.232071 -0.464143 0.000001
157 Cu 1 5.404914 5.404913 0.190173 0.000000
158 Cu 1 5.385901 5.385901 0.228199 0.000000
159 Cu 1 5.384680 5.384680 0.230640 0.000000
160 Cu 1 5.391439 5.391439 0.217122 -0.000000
161 O 2 3.229052 3.229053 -0.458105 -0.000000
162 Cu 1 5.384847 5.384846 0.230307 0.000000
163 Cu 1 5.412577 5.412577 0.174846 -0.000000
164 Cu 1 5.399376 5.399375 0.201248 0.000001
165 O 2 3.245803 3.245803 -0.491606 -0.000001
166 Cu 1 5.383739 5.383739 0.232522 -0.000000
167 Cu 1 5.386372 5.386371 0.227257 0.000000
168 Cu 1 5.395085 5.395084 0.209831 0.000000
169 O 2 3.228230 3.228230 -0.456460 -0.000000
170 Cu 1 5.385863 5.385862 0.228275 0.000000
171 Cu 1 5.415215 5.415214 0.169570 0.000001
172 Cu 1 5.398007 5.398006 0.203986 0.000001
173 Cu 1 5.404583 5.404583 0.190833 0.000000
174 O 2 3.246056 3.246057 -0.492112 -0.000001
175 Cu 1 5.282515 5.282515 0.434970 -0.000001
176 O 2 3.232006 3.232005 -0.464011 0.000001
177 O 2 3.232805 3.232804 -0.465609 0.000001
178 Cu 1 5.282961 5.282961 0.434077 -0.000000
179 O 2 3.233310 3.233310 -0.466620 -0.000001
180 O 2 3.232463 3.232463 -0.464926 0.000000
181 Cu 1 5.385571 5.385571 0.228859 0.000000
182 O 2 3.228526 3.228526 -0.457052 -0.000000
183 Cu 1 5.384383 5.384383 0.231234 0.000000
184 Cu 1 5.417195 5.417195 0.165610 -0.000000
185 Cu 1 5.399515 5.399514 0.200971 0.000000
186 Cu 1 5.402025 5.402025 0.195950 0.000000
187 O 2 3.244423 3.244424 -0.488847 -0.000001
188 O 2 3.232235 3.232235 -0.464470 0.000000
189 Cu 1 5.403079 5.403078 0.193843 0.000000
190 Cu 1 5.285554 5.285555 0.428891 -0.000001
191 O 2 3.228612 3.228612 -0.457223 0.000000
192 Cu 1 5.384493 5.384494 0.231013 -0.000001
193 O 2 3.227999 3.227999 -0.455998 -0.000000
194 Cu 1 5.390446 5.390447 0.219107 -0.000000
195 Cu 1 5.413565 5.413564 0.172871 0.000001
196 Cu 1 5.396461 5.396461 0.207078 0.000000
197 O 2 3.245041 3.245042 -0.490083 -0.000001
198 Cu 1 5.386503 5.386503 0.226994 -0.000000
199 Cu 1 5.406865 5.406866 0.186269 -0.000000
200 Cu 1 5.399083 5.399082 0.201836 0.000001
201 Cu 1 5.405658 5.405658 0.188683 -0.000000
202 O 2 3.247721 3.247722 -0.495443 -0.000000
203 Cu 1 5.283128 5.283129 0.433743 -0.000000
204 O 2 3.232839 3.232838 -0.465676 0.000001
205 O 2 3.232433 3.232434 -0.464867 -0.000001
206 Cu 1 5.382267 5.382267 0.235466 0.000000
207 O 2 3.228612 3.228612 -0.457224 -0.000001
208 Cu 1 5.385815 5.385815 0.228370 0.000000
209 Cu 1 5.393640 5.393640 0.212720 -0.000000
210 Cu 1 5.384088 5.384088 0.231824 -0.000000
211 Cu 1 5.398327 5.398327 0.203346 -0.000000
212 Cu 1 5.384120 5.384119 0.231761 0.000000
213 Cu 1 5.397726 5.397725 0.204549 0.000000
214 O 2 3.231447 3.231445 -0.462891 0.000002
215 O 2 3.232539 3.232539 -0.465078 -0.000000
216 O 2 3.232862 3.232863 -0.465726 -0.000001
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.693 5.693 0.000 -0.385
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.628 2.628 0.000 0.744
4 Cu 1 11.000 5.714 5.714 0.000 -0.429
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.428
7 O 2 6.000 2.735 2.735 -0.000 0.529
8 Cu 1 11.000 5.499 5.499 -0.000 0.002
9 Cu 1 11.000 5.690 5.690 -0.000 -0.380
10 Cu 1 11.000 5.689 5.689 0.000 -0.379
11 Cu 1 11.000 5.690 5.690 0.000 -0.380
12 O 2 6.000 2.621 2.621 0.000 0.758
13 Cu 1 11.000 5.714 5.714 -0.000 -0.429
14 Cu 1 11.000 5.714 5.714 -0.000 -0.428
15 O 2 6.000 2.735 2.735 0.000 0.529
16 Cu 1 11.000 5.714 5.714 -0.000 -0.429
17 Cu 1 11.000 5.714 5.714 -0.000 -0.428
18 Cu 1 11.000 5.714 5.714 -0.000 -0.428
19 O 2 6.000 2.736 2.736 0.000 0.529
20 Cu 1 11.000 5.499 5.499 -0.000 0.001
21 Cu 1 11.000 5.690 5.690 -0.000 -0.380
22 Cu 1 11.000 5.690 5.690 -0.000 -0.379
23 Cu 1 11.000 5.690 5.690 -0.000 -0.381
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.692 5.692 0.000 -0.383
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.628 2.628 0.000 0.744
28 Cu 1 11.000 5.499 5.499 -0.000 0.002
29 Cu 1 11.000 5.690 5.690 -0.000 -0.381
30 Cu 1 11.000 5.690 5.690 -0.000 -0.380
31 Cu 1 11.000 5.690 5.690 0.000 -0.380
32 O 2 6.000 2.621 2.621 0.000 0.758
33 Cu 1 11.000 5.688 5.688 -0.000 -0.376
34 O 2 6.000 2.620 2.620 0.000 0.760
35 O 2 6.000 2.627 2.627 -0.000 0.747
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.625 2.625 0.000 0.750
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.428
41 O 2 6.000 2.735 2.735 -0.000 0.529
42 Cu 1 11.000 5.499 5.499 -0.000 0.001
43 Cu 1 11.000 5.691 5.691 -0.000 -0.381
44 Cu 1 11.000 5.690 5.690 -0.000 -0.380
45 Cu 1 11.000 5.690 5.690 -0.000 -0.380
46 O 2 6.000 2.621 2.621 0.000 0.758
47 Cu 1 11.000 5.688 5.688 -0.000 -0.377
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.428
50 Cu 1 11.000 5.714 5.714 -0.000 -0.428
51 O 2 6.000 2.735 2.735 0.000 0.529
52 Cu 1 11.000 5.499 5.499 -0.000 0.002
53 Cu 1 11.000 5.690 5.690 -0.000 -0.380
54 Cu 1 11.000 5.689 5.689 0.000 -0.379
55 Cu 1 11.000 5.690 5.690 0.000 -0.381
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.692 5.692 0.000 -0.384
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.628 2.628 -0.000 0.745
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.529
64 Cu 1 11.000 5.691 5.691 0.000 -0.382
65 O 2 6.000 2.620 2.620 0.000 0.760
66 O 2 6.000 2.627 2.627 0.000 0.745
67 Cu 1 11.000 5.714 5.714 -0.000 -0.428
68 Cu 1 11.000 5.499 5.499 -0.000 0.002
69 Cu 1 11.000 5.690 5.690 0.000 -0.380
70 Cu 1 11.000 5.690 5.690 -0.000 -0.380
71 Cu 1 11.000 5.690 5.690 0.000 -0.380
72 O 2 6.000 2.621 2.621 0.000 0.758
73 Cu 1 11.000 5.690 5.690 -0.000 -0.379
74 Cu 1 11.000 5.692 5.692 0.000 -0.384
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.627 2.627 -0.000 0.746
77 Cu 1 11.000 5.690 5.690 0.000 -0.381
78 O 2 6.000 2.620 2.620 0.000 0.760
79 O 2 6.000 2.626 2.626 0.000 0.749
80 Cu 1 11.000 5.690 5.690 -0.000 -0.381
81 O 2 6.000 2.627 2.627 0.000 0.745
82 Cu 1 11.000 5.690 5.690 -0.000 -0.381
83 Cu 1 11.000 5.688 5.688 0.000 -0.376
84 O 2 6.000 2.620 2.620 0.000 0.760
85 Cu 1 11.000 5.499 5.499 -0.000 0.001
86 Cu 1 11.000 5.690 5.690 -0.000 -0.380
87 Cu 1 11.000 5.690 5.690 -0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.758
89 Cu 1 11.000 5.714 5.714 -0.000 -0.429
90 Cu 1 11.000 5.714 5.714 -0.000 -0.428
91 Cu 1 11.000 5.714 5.714 -0.000 -0.428
92 O 2 6.000 2.736 2.736 0.000 0.529
93 Cu 1 11.000 5.714 5.714 -0.000 -0.429
94 Cu 1 11.000 5.714 5.714 -0.000 -0.428
95 O 2 6.000 2.736 2.736 0.000 0.529
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.529
100 Cu 1 11.000 5.499 5.499 -0.000 0.001
101 Cu 1 11.000 5.690 5.690 -0.000 -0.381
102 Cu 1 11.000 5.690 5.690 0.000 -0.379
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.429
105 Cu 1 11.000 5.499 5.499 -0.000 0.002
106 Cu 1 11.000 5.690 5.690 -0.000 -0.380
107 Cu 1 11.000 5.691 5.691 -0.000 -0.381
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.669 5.669 -0.000 -0.339
110 Cu 1 11.000 5.680 5.680 -0.000 -0.360
111 Cu 1 11.000 5.685 5.685 -0.000 -0.371
112 O 2 6.000 2.632 2.632 -0.000 0.737
113 Cu 1 11.000 5.670 5.670 -0.000 -0.340
114 Cu 1 11.000 5.700 5.700 0.000 -0.399
115 Cu 1 11.000 5.695 5.695 0.000 -0.389
116 Cu 1 11.000 5.701 5.701 -0.000 -0.402
117 O 2 6.000 2.651 2.651 -0.000 0.698
118 Cu 1 11.000 5.511 5.511 -0.000 -0.023
119 O 2 6.000 2.645 2.645 0.000 0.710
120 Cu 1 11.000 5.690 5.690 0.000 -0.381
121 Cu 1 11.000 5.517 5.517 -0.000 -0.034
122 O 2 6.000 2.650 2.650 0.000 0.699
123 Cu 1 11.000 5.676 5.676 -0.000 -0.352
124 Cu 1 11.000 5.677 5.677 -0.000 -0.354
125 Cu 1 11.000 5.687 5.687 -0.000 -0.374
126 O 2 6.000 2.631 2.631 0.000 0.737
127 Cu 1 11.000 5.671 5.671 -0.000 -0.341
128 Cu 1 11.000 5.700 5.700 0.000 -0.400
129 Cu 1 11.000 5.704 5.704 -0.000 -0.409
130 O 2 6.000 2.651 2.651 -0.000 0.698
131 Cu 1 11.000 5.673 5.673 -0.000 -0.345
132 Cu 1 11.000 5.678 5.678 0.000 -0.355
133 Cu 1 11.000 5.686 5.686 -0.000 -0.372
134 O 2 6.000 2.634 2.634 0.000 0.732
135 Cu 1 11.000 5.671 5.671 0.000 -0.342
136 Cu 1 11.000 5.699 5.699 -0.000 -0.397
137 Cu 1 11.000 5.695 5.695 -0.000 -0.390
138 Cu 1 11.000 5.705 5.705 0.000 -0.410
139 O 2 6.000 2.648 2.648 -0.000 0.703
140 Cu 1 11.000 5.506 5.506 -0.000 -0.013
141 O 2 6.000 2.644 2.644 0.000 0.712
142 Cu 1 11.000 5.679 5.679 0.000 -0.358
143 Cu 1 11.000 5.703 5.703 0.000 -0.406
144 Cu 1 11.000 5.695 5.695 0.000 -0.390
145 Cu 1 11.000 5.701 5.701 0.000 -0.403
146 O 2 6.000 2.646 2.646 -0.000 0.708
147 Cu 1 11.000 5.501 5.501 -0.000 -0.003
148 O 2 6.000 2.641 2.641 0.000 0.717
149 O 2 6.000 2.750 2.750 -0.000 0.500
150 Cu 1 11.000 5.664 5.664 0.000 -0.329
151 Cu 1 11.000 5.675 5.675 0.000 -0.351
152 Cu 1 11.000 5.692 5.692 0.000 -0.385
153 O 2 6.000 2.634 2.634 -0.000 0.733
154 Cu 1 11.000 5.515 5.515 -0.000 -0.030
155 O 2 6.000 2.652 2.652 0.000 0.695
156 O 2 6.000 2.749 2.749 0.000 0.502
157 Cu 1 11.000 5.695 5.695 0.000 -0.391
158 Cu 1 11.000 5.680 5.680 0.000 -0.360
159 Cu 1 11.000 5.680 5.680 0.000 -0.361
160 Cu 1 11.000 5.686 5.686 0.000 -0.371
161 O 2 6.000 2.631 2.631 -0.000 0.738
162 Cu 1 11.000 5.668 5.668 0.000 -0.337
163 Cu 1 11.000 5.702 5.702 0.000 -0.404
164 Cu 1 11.000 5.700 5.700 0.000 -0.400
165 O 2 6.000 2.646 2.646 -0.000 0.709
166 Cu 1 11.000 5.674 5.674 -0.000 -0.348
167 Cu 1 11.000 5.677 5.677 0.000 -0.353
168 Cu 1 11.000 5.689 5.689 0.000 -0.378
169 O 2 6.000 2.632 2.632 -0.000 0.736
170 Cu 1 11.000 5.671 5.671 0.000 -0.343
171 Cu 1 11.000 5.697 5.697 0.000 -0.394
172 Cu 1 11.000 5.696 5.696 0.000 -0.393
173 Cu 1 11.000 5.705 5.705 0.000 -0.410
174 O 2 6.000 2.648 2.648 -0.000 0.704
175 Cu 1 11.000 5.507 5.507 0.000 -0.014
176 O 2 6.000 2.642 2.642 0.000 0.717
177 O 2 6.000 2.751 2.751 0.000 0.498
178 Cu 1 11.000 5.517 5.517 0.000 -0.034
179 O 2 6.000 2.653 2.653 -0.000 0.694
180 O 2 6.000 2.749 2.749 -0.000 0.502
181 Cu 1 11.000 5.678 5.678 0.000 -0.357
182 O 2 6.000 2.631 2.631 -0.000 0.738
183 Cu 1 11.000 5.668 5.668 0.000 -0.336
184 Cu 1 11.000 5.700 5.700 0.000 -0.399
185 Cu 1 11.000 5.693 5.693 0.000 -0.387
186 Cu 1 11.000 5.699 5.699 0.000 -0.398
187 O 2 6.000 2.642 2.642 -0.000 0.717
188 O 2 6.000 2.752 2.752 0.000 0.496
189 Cu 1 11.000 5.698 5.698 0.000 -0.397
190 Cu 1 11.000 5.499 5.499 0.000 0.001
191 O 2 6.000 2.639 2.639 -0.000 0.723
192 Cu 1 11.000 5.669 5.669 0.000 -0.338
193 O 2 6.000 2.632 2.632 -0.000 0.736
194 Cu 1 11.000 5.677 5.677 0.000 -0.354
195 Cu 1 11.000 5.702 5.702 0.000 -0.403
196 Cu 1 11.000 5.698 5.698 0.000 -0.396
197 O 2 6.000 2.647 2.647 -0.000 0.705
198 Cu 1 11.000 5.670 5.670 0.000 -0.340
199 Cu 1 11.000 5.698 5.698 0.000 -0.396
200 Cu 1 11.000 5.687 5.687 -0.000 -0.373
201 Cu 1 11.000 5.703 5.703 0.000 -0.407
202 O 2 6.000 2.649 2.649 -0.000 0.701
203 Cu 1 11.000 5.520 5.520 -0.000 -0.040
204 O 2 6.000 2.651 2.651 0.000 0.698
205 O 2 6.000 2.749 2.749 -0.000 0.501
206 Cu 1 11.000 5.667 5.667 0.000 -0.335
207 O 2 6.000 2.632 2.632 -0.000 0.736
208 Cu 1 11.000 5.677 5.677 0.000 -0.354
209 Cu 1 11.000 5.686 5.686 -0.000 -0.372
210 Cu 1 11.000 5.676 5.676 0.000 -0.352
211 Cu 1 11.000 5.693 5.693 0.000 -0.385
212 Cu 1 11.000 5.676 5.676 0.000 -0.352
213 Cu 1 11.000 5.690 5.690 0.000 -0.379
214 O 2 6.000 2.750 2.750 0.000 0.500
215 O 2 6.000 2.752 2.752 -0.000 0.496
216 O 2 6.000 2.750 2.750 -0.000 0.500
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.725
113 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.737
118 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.736
121 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.721
125 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.948 0.948 0.948 0.948 0.948 4.738
140 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.725
144 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.739
147 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.945 0.945 0.945 0.945 0.945 4.723
150 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.736
154 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.948 0.948 0.948 0.948 0.948 4.739
175 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.736
178 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.721
185 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.740
190 2 0.009 0.009 0.009 0.009 0.009 0.043
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.946 0.946 0.946 0.946 0.945 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.735
203 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.945 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.725
113 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.737
118 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.736
121 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.721
125 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.948 0.948 0.948 0.948 0.948 4.738
140 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.725
144 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.739
147 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.945 0.945 0.945 0.945 0.945 4.723
150 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.736
154 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.948 0.948 0.948 0.948 0.948 4.739
175 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.736
178 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.721
185 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.740
190 2 0.009 0.009 0.009 0.009 0.009 0.043
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.946 0.946 0.946 0.946 0.945 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.735
203 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.945 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.633974554783890
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -8065.6339745548
Real energy change = 0.0015777114
Predicted change in energy = -0.0007385989
Scaling factor = 0.0000000000
Step size = 0.0234778460
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 328.735
Convergence check :
Max. step size = 0.0234778460
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0039834871
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0064745724
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0012898037
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.7 0.00772740 -8065.6328294405 -8.07E+03
2 Broy./Diag. 0.10E+00 10.5 0.00066003 -8065.5608083811 7.20E-02
3 Broy./Diag. 0.10E+00 11.0 0.00256306 -8065.5837751155 -2.30E-02
4 Broy./Diag. 0.10E+00 10.7 0.00048581 -8065.6164378312 -3.27E-02
5 Broy./Diag. 0.10E+00 11.1 0.00088201 -8065.6240973445 -7.66E-03
6 Broy./Diag. 0.10E+00 10.8 0.00023678 -8065.6308309571 -6.73E-03
7 Broy./Diag. 0.10E+00 10.6 0.00031529 -8065.6229138748 7.92E-03
8 Broy./Diag. 0.10E+00 10.6 0.00012077 -8065.6184898643 4.42E-03
9 Broy./Diag. 0.10E+00 10.5 0.00008021 -8065.6220270606 -3.54E-03
10 Broy./Diag. 0.10E+00 11.1 0.00007851 -8065.6255777589 -3.55E-03
11 Broy./Diag. 0.10E+00 10.6 0.00003592 -8065.6278725117 -2.29E-03
12 Broy./Diag. 0.10E+00 11.0 0.00002754 -8065.6284474274 -5.75E-04
13 Broy./Diag. 0.10E+00 10.9 0.00000829 -8065.6287267776 -2.79E-04
14 Broy./Diag. 0.10E+00 11.4 0.00001633 -8065.6284735111 2.53E-04
15 Broy./Diag. 0.10E+00 11.6 0.00000583 -8065.6282825563 1.91E-04
16 Broy./Diag. 0.10E+00 11.0 0.00001252 -8065.6288536924 -5.71E-04
17 Broy./Diag. 0.10E+00 11.3 0.00000200 -8065.6301778667 -1.32E-03
18 Broy./Diag. 0.10E+00 11.3 0.00001007 -8065.6301312229 4.66E-05
19 Broy./Diag. 0.10E+00 11.8 0.00000258 -8065.6300243070 1.07E-04
20 Broy./Diag. 0.10E+00 11.9 0.00000421 -8065.6299838341 4.05E-05
21 Broy./Diag. 0.10E+00 10.9 0.00000301 -8065.6301224969 -1.39E-04
22 Broy./Diag. 0.10E+00 11.7 0.00000457 -8065.6304664038 -3.44E-04
23 Broy./Diag. 0.10E+00 11.5 0.00000280 -8065.6307508875 -2.84E-04
24 Broy./Diag. 0.10E+00 11.2 0.00000159 -8065.6306709408 7.99E-05
25 Broy./Diag. 0.10E+00 11.3 0.00000218 -8065.6305359132 1.35E-04
26 Broy./Diag. 0.10E+00 11.3 0.00000081 -8065.6303807912 1.55E-04
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -2015.9997263259 0.0002736741
Core density on regular grids: 2015.9999819667 -0.0000180333
Total charge density on r-space grids: 0.0002556408
Total charge density g-space grids: 0.0002556408
Overlap energy of the core charge distribution: 0.00001519855769
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.69546242075285
Hartree energy: 1542.57849818183649
Exchange-correlation energy: -1374.68199239643627
Dispersion energy: -1.52980850785059
DFT+U energy: 11.19369714717281
Total energy: -8065.63038079115722
Integrated absolute spin density : 0.0001681398
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.373351 5.373351 0.253298 -0.000000
2 O 2 3.240228 3.240228 -0.480456 -0.000000
3 O 2 3.236870 3.236870 -0.473740 0.000001
4 Cu 1 5.413222 5.413222 0.173556 0.000000
5 Cu 1 5.412832 5.412832 0.174336 0.000000
6 Cu 1 5.412932 5.412932 0.174136 0.000000
7 O 2 3.242301 3.242301 -0.484602 -0.000001
8 Cu 1 5.292835 5.292835 0.414330 0.000000
9 Cu 1 5.383011 5.383010 0.233979 0.000000
10 Cu 1 5.385640 5.385640 0.228720 -0.000000
11 Cu 1 5.384644 5.384645 0.230711 -0.000001
12 O 2 3.236245 3.236245 -0.472491 0.000000
13 Cu 1 5.413100 5.413099 0.173801 0.000000
14 Cu 1 5.412699 5.412699 0.174603 0.000000
15 O 2 3.242355 3.242356 -0.484711 -0.000001
16 Cu 1 5.413010 5.413010 0.173980 0.000000
17 Cu 1 5.412851 5.412850 0.174299 0.000000
18 Cu 1 5.412783 5.412782 0.174435 0.000000
19 O 2 3.242431 3.242432 -0.484864 -0.000001
20 Cu 1 5.293062 5.293062 0.413876 -0.000000
21 Cu 1 5.382907 5.382907 0.234186 -0.000000
22 Cu 1 5.384375 5.384375 0.231249 0.000000
23 Cu 1 5.383504 5.383505 0.232991 -0.000000
24 O 2 3.235970 3.235970 -0.471940 0.000000
25 Cu 1 5.372549 5.372550 0.254901 -0.000001
26 O 2 3.240099 3.240099 -0.480198 0.000000
27 O 2 3.237822 3.237822 -0.475644 0.000001
28 Cu 1 5.292718 5.292718 0.414564 0.000000
29 Cu 1 5.383391 5.383391 0.233218 -0.000000
30 Cu 1 5.386178 5.386178 0.227643 -0.000000
31 Cu 1 5.383520 5.383521 0.232959 -0.000000
32 O 2 3.236250 3.236250 -0.472500 -0.000000
33 Cu 1 5.371489 5.371490 0.257021 -0.000001
34 O 2 3.240042 3.240042 -0.480084 0.000000
35 O 2 3.234938 3.234937 -0.469875 0.000001
36 Cu 1 5.412932 5.412931 0.174137 0.000000
37 O 2 3.236301 3.236300 -0.472601 0.000000
38 Cu 1 5.413110 5.413110 0.173780 0.000000
39 Cu 1 5.412950 5.412950 0.174100 -0.000000
40 Cu 1 5.412738 5.412738 0.174523 0.000000
41 O 2 3.242370 3.242370 -0.484741 -0.000000
42 Cu 1 5.293218 5.293218 0.413563 0.000000
43 Cu 1 5.382088 5.382089 0.235823 -0.000000
44 Cu 1 5.384695 5.384695 0.230611 0.000000
45 Cu 1 5.381969 5.381969 0.236062 -0.000001
46 O 2 3.236502 3.236502 -0.473004 0.000000
47 Cu 1 5.370923 5.370923 0.258154 0.000000
48 O 2 3.239918 3.239918 -0.479835 -0.000000
49 Cu 1 5.412863 5.412864 0.174273 -0.000000
50 Cu 1 5.412764 5.412765 0.174471 -0.000000
51 O 2 3.242367 3.242367 -0.484735 0.000000
52 Cu 1 5.293086 5.293085 0.413829 0.000000
53 Cu 1 5.382299 5.382300 0.235401 -0.000001
54 Cu 1 5.385073 5.385073 0.229855 -0.000000
55 Cu 1 5.384307 5.384307 0.231386 -0.000000
56 O 2 3.236506 3.236506 -0.473012 0.000000
57 Cu 1 5.373171 5.373171 0.253658 -0.000000
58 O 2 3.240172 3.240172 -0.480345 0.000000
59 O 2 3.236781 3.236780 -0.473560 0.000001
60 Cu 1 5.413063 5.413062 0.173875 0.000000
61 Cu 1 5.412841 5.412841 0.174319 0.000000
62 Cu 1 5.412752 5.412752 0.174496 0.000000
63 O 2 3.242372 3.242372 -0.484744 -0.000001
64 Cu 1 5.372988 5.372988 0.254023 0.000000
65 O 2 3.240128 3.240128 -0.480256 -0.000000
66 O 2 3.236831 3.236830 -0.473661 0.000001
67 Cu 1 5.413055 5.413055 0.173891 0.000000
68 Cu 1 5.292758 5.292758 0.414484 0.000000
69 Cu 1 5.382318 5.382318 0.235363 -0.000000
70 Cu 1 5.385310 5.385310 0.229380 0.000000
71 Cu 1 5.385094 5.385094 0.229812 -0.000001
72 O 2 3.236410 3.236410 -0.472820 -0.000000
73 Cu 1 5.383890 5.383890 0.232221 0.000000
74 Cu 1 5.372804 5.372805 0.254391 -0.000001
75 O 2 3.240201 3.240201 -0.480401 0.000000
76 O 2 3.235995 3.235994 -0.471989 0.000000
77 Cu 1 5.372755 5.372755 0.254490 -0.000000
78 O 2 3.240179 3.240179 -0.480358 -0.000000
79 O 2 3.235467 3.235467 -0.470934 0.000001
80 Cu 1 5.382481 5.382480 0.235039 0.000000
81 O 2 3.236703 3.236702 -0.473405 0.000000
82 Cu 1 5.382781 5.382781 0.234437 -0.000000
83 Cu 1 5.371210 5.371209 0.257581 0.000000
84 O 2 3.240085 3.240085 -0.480170 -0.000000
85 Cu 1 5.293043 5.293043 0.413914 0.000000
86 Cu 1 5.385171 5.385171 0.229658 -0.000000
87 Cu 1 5.383748 5.383749 0.232503 -0.000001
88 O 2 3.236079 3.236079 -0.472158 0.000000
89 Cu 1 5.412975 5.412974 0.174051 0.000000
90 Cu 1 5.412768 5.412767 0.174465 0.000001
91 Cu 1 5.412684 5.412683 0.174633 0.000000
92 O 2 3.242403 3.242404 -0.484808 -0.000001
93 Cu 1 5.413010 5.413009 0.173981 0.000000
94 Cu 1 5.412837 5.412836 0.174327 0.000000
95 O 2 3.242368 3.242369 -0.484736 -0.000001
96 Cu 1 5.413268 5.413267 0.173465 0.000000
97 Cu 1 5.412934 5.412934 0.174132 0.000000
98 Cu 1 5.412901 5.412901 0.174199 0.000000
99 O 2 3.242349 3.242350 -0.484699 -0.000001
100 Cu 1 5.292921 5.292921 0.414157 0.000000
101 Cu 1 5.384175 5.384175 0.231650 -0.000000
102 Cu 1 5.384562 5.384563 0.230875 -0.000001
103 O 2 3.236113 3.236113 -0.472227 0.000000
104 Cu 1 5.413143 5.413143 0.173715 0.000000
105 Cu 1 5.292717 5.292717 0.414565 0.000000
106 Cu 1 5.386434 5.386434 0.227132 -0.000000
107 Cu 1 5.383582 5.383583 0.232835 -0.000001
108 O 2 3.236290 3.236290 -0.472580 -0.000000
109 Cu 1 5.384763 5.384762 0.230475 0.000000
110 Cu 1 5.385309 5.385309 0.229382 -0.000000
111 Cu 1 5.392839 5.392838 0.214323 0.000001
112 O 2 3.227664 3.227664 -0.455328 -0.000000
113 Cu 1 5.387531 5.387531 0.224937 0.000000
114 Cu 1 5.411180 5.411180 0.177640 -0.000000
115 Cu 1 5.400959 5.400959 0.198082 -0.000000
116 Cu 1 5.400281 5.400281 0.199439 -0.000000
117 O 2 3.246703 3.246703 -0.493405 -0.000000
118 Cu 1 5.284917 5.284916 0.430167 0.000001
119 O 2 3.231867 3.231867 -0.463734 0.000000
120 Cu 1 5.397016 5.397016 0.205968 -0.000000
121 Cu 1 5.282384 5.282384 0.435232 0.000000
122 O 2 3.231882 3.231882 -0.463764 -0.000001
123 Cu 1 5.388272 5.388272 0.223456 -0.000000
124 Cu 1 5.386410 5.386409 0.227181 0.000000
125 Cu 1 5.395059 5.395058 0.209883 0.000001
126 O 2 3.227424 3.227423 -0.454847 0.000000
127 Cu 1 5.387310 5.387310 0.225380 -0.000000
128 Cu 1 5.413588 5.413588 0.172824 -0.000001
129 Cu 1 5.395488 5.395488 0.209025 0.000000
130 O 2 3.248012 3.248012 -0.496023 -0.000000
131 Cu 1 5.380506 5.380506 0.238988 -0.000000
132 Cu 1 5.386257 5.386257 0.227486 -0.000001
133 Cu 1 5.393160 5.393159 0.213681 0.000001
134 O 2 3.229505 3.229505 -0.459010 0.000000
135 Cu 1 5.387879 5.387880 0.224242 -0.000001
136 Cu 1 5.415966 5.415966 0.168067 0.000000
137 Cu 1 5.403324 5.403324 0.193352 -0.000000
138 Cu 1 5.407689 5.407690 0.184620 -0.000001
139 O 2 3.245366 3.245366 -0.490732 0.000001
140 Cu 1 5.285258 5.285257 0.429485 0.000001
141 O 2 3.230179 3.230179 -0.460358 0.000000
142 Cu 1 5.392284 5.392284 0.215432 0.000000
143 Cu 1 5.413292 5.413292 0.173416 -0.000000
144 Cu 1 5.405258 5.405258 0.189484 0.000000
145 Cu 1 5.396661 5.396661 0.206678 -0.000000
146 O 2 3.243900 3.243901 -0.487800 -0.000001
147 Cu 1 5.289884 5.289884 0.420232 0.000001
148 O 2 3.228215 3.228216 -0.456430 -0.000001
149 O 2 3.229923 3.229921 -0.459844 0.000001
150 Cu 1 5.380330 5.380330 0.239341 0.000000
151 Cu 1 5.384197 5.384197 0.231606 -0.000000
152 Cu 1 5.398286 5.398285 0.203430 0.000001
153 O 2 3.228425 3.228426 -0.456851 -0.000000
154 Cu 1 5.282769 5.282768 0.434463 0.000000
155 O 2 3.231555 3.231556 -0.463111 -0.000001
156 O 2 3.232579 3.232578 -0.465157 0.000001
157 Cu 1 5.403460 5.403460 0.193080 0.000000
158 Cu 1 5.385271 5.385270 0.229459 0.000000
159 Cu 1 5.384829 5.384830 0.230340 -0.000001
160 Cu 1 5.392127 5.392126 0.215747 0.000001
161 O 2 3.229343 3.229342 -0.458685 0.000001
162 Cu 1 5.385186 5.385186 0.229628 -0.000001
163 Cu 1 5.411626 5.411626 0.176748 -0.000000
164 Cu 1 5.400644 5.400644 0.198712 -0.000000
165 O 2 3.246212 3.246212 -0.492424 -0.000000
166 Cu 1 5.382741 5.382740 0.234519 0.000001
167 Cu 1 5.386997 5.386998 0.226005 -0.000001
168 Cu 1 5.394664 5.394664 0.210672 0.000001
169 O 2 3.228480 3.228480 -0.456960 -0.000000
170 Cu 1 5.385604 5.385604 0.228792 -0.000000
171 Cu 1 5.413941 5.413941 0.172118 -0.000000
172 Cu 1 5.397078 5.397078 0.205844 0.000000
173 Cu 1 5.405137 5.405137 0.189726 -0.000000
174 O 2 3.246060 3.246060 -0.492120 -0.000001
175 Cu 1 5.283191 5.283191 0.433618 0.000000
176 O 2 3.232160 3.232160 -0.464320 -0.000000
177 O 2 3.232694 3.232693 -0.465387 0.000001
178 Cu 1 5.283292 5.283292 0.433416 0.000001
179 O 2 3.232955 3.232955 -0.465909 -0.000000
180 O 2 3.231996 3.231996 -0.463993 -0.000000
181 Cu 1 5.385397 5.385397 0.229206 -0.000000
182 O 2 3.228666 3.228665 -0.457331 0.000001
183 Cu 1 5.384926 5.384926 0.230147 0.000000
184 Cu 1 5.416824 5.416824 0.166352 0.000000
185 Cu 1 5.397904 5.397904 0.204192 0.000000
186 Cu 1 5.403061 5.403062 0.193877 -0.000000
187 O 2 3.245620 3.245621 -0.491241 -0.000001
188 O 2 3.231169 3.231169 -0.462338 -0.000000
189 Cu 1 5.401692 5.401692 0.196616 0.000000
190 Cu 1 5.284929 5.284928 0.430143 0.000001
191 O 2 3.230211 3.230210 -0.460421 0.000000
192 Cu 1 5.384614 5.384614 0.230772 0.000001
193 O 2 3.227895 3.227895 -0.455790 -0.000000
194 Cu 1 5.389674 5.389674 0.220652 0.000000
195 Cu 1 5.414734 5.414733 0.170533 0.000000
196 Cu 1 5.397668 5.397668 0.204664 -0.000000
197 O 2 3.245275 3.245276 -0.490550 -0.000001
198 Cu 1 5.386727 5.386727 0.226546 0.000001
199 Cu 1 5.406146 5.406145 0.187709 0.000000
200 Cu 1 5.398328 5.398328 0.203344 -0.000000
201 Cu 1 5.405401 5.405401 0.189197 0.000000
202 O 2 3.247833 3.247834 -0.495667 -0.000001
203 Cu 1 5.283249 5.283248 0.433503 0.000001
204 O 2 3.231918 3.231919 -0.463837 -0.000001
205 O 2 3.233323 3.233323 -0.466646 -0.000000
206 Cu 1 5.382705 5.382705 0.234591 -0.000000
207 O 2 3.228612 3.228612 -0.457225 -0.000000
208 Cu 1 5.385955 5.385957 0.228088 -0.000001
209 Cu 1 5.393767 5.393766 0.212467 0.000001
210 Cu 1 5.384134 5.384135 0.231731 -0.000000
211 Cu 1 5.397344 5.397344 0.205313 -0.000000
212 Cu 1 5.385235 5.385236 0.229529 -0.000000
213 Cu 1 5.396608 5.396607 0.206785 0.000000
214 O 2 3.231048 3.231049 -0.462097 -0.000001
215 O 2 3.232546 3.232546 -0.465092 0.000000
216 O 2 3.233474 3.233473 -0.466947 0.000001
# Total charge and spin 1008.000000 1008.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.693 5.693 0.000 -0.386
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.628 2.628 0.000 0.744
4 Cu 1 11.000 5.714 5.714 0.000 -0.429
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.428
7 O 2 6.000 2.735 2.735 -0.000 0.529
8 Cu 1 11.000 5.499 5.499 0.000 0.002
9 Cu 1 11.000 5.690 5.690 0.000 -0.380
10 Cu 1 11.000 5.689 5.689 -0.000 -0.379
11 Cu 1 11.000 5.690 5.690 -0.000 -0.381
12 O 2 6.000 2.621 2.621 0.000 0.758
13 Cu 1 11.000 5.714 5.714 0.000 -0.429
14 Cu 1 11.000 5.714 5.714 0.000 -0.428
15 O 2 6.000 2.735 2.735 -0.000 0.529
16 Cu 1 11.000 5.714 5.714 0.000 -0.429
17 Cu 1 11.000 5.714 5.714 0.000 -0.428
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.736 2.736 -0.000 0.529
20 Cu 1 11.000 5.499 5.499 0.000 0.001
21 Cu 1 11.000 5.690 5.690 -0.000 -0.380
22 Cu 1 11.000 5.690 5.690 0.000 -0.379
23 Cu 1 11.000 5.690 5.690 0.000 -0.381
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.692 5.692 -0.000 -0.384
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.628 2.628 0.000 0.745
28 Cu 1 11.000 5.499 5.499 0.000 0.002
29 Cu 1 11.000 5.691 5.691 -0.000 -0.381
30 Cu 1 11.000 5.690 5.690 0.000 -0.380
31 Cu 1 11.000 5.690 5.690 0.000 -0.380
32 O 2 6.000 2.621 2.621 -0.000 0.758
33 Cu 1 11.000 5.689 5.689 -0.000 -0.377
34 O 2 6.000 2.620 2.620 0.000 0.760
35 O 2 6.000 2.626 2.626 0.000 0.747
36 Cu 1 11.000 5.714 5.714 0.000 -0.428
37 O 2 6.000 2.625 2.625 0.000 0.749
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.428
41 O 2 6.000 2.735 2.735 -0.000 0.529
42 Cu 1 11.000 5.499 5.499 0.000 0.001
43 Cu 1 11.000 5.691 5.691 0.000 -0.381
44 Cu 1 11.000 5.690 5.690 0.000 -0.379
45 Cu 1 11.000 5.690 5.690 -0.000 -0.380
46 O 2 6.000 2.621 2.621 -0.000 0.758
47 Cu 1 11.000 5.689 5.689 -0.000 -0.378
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.428
50 Cu 1 11.000 5.714 5.714 -0.000 -0.428
51 O 2 6.000 2.735 2.735 0.000 0.529
52 Cu 1 11.000 5.499 5.499 0.000 0.002
53 Cu 1 11.000 5.690 5.690 -0.000 -0.380
54 Cu 1 11.000 5.689 5.689 -0.000 -0.379
55 Cu 1 11.000 5.690 5.690 -0.000 -0.381
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.693 5.693 0.000 -0.386
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.628 2.628 0.000 0.745
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.529
64 Cu 1 11.000 5.692 5.692 0.000 -0.384
65 O 2 6.000 2.620 2.620 -0.000 0.760
66 O 2 6.000 2.628 2.628 0.000 0.745
67 Cu 1 11.000 5.714 5.714 0.000 -0.428
68 Cu 1 11.000 5.499 5.499 0.000 0.002
69 Cu 1 11.000 5.690 5.690 0.000 -0.380
70 Cu 1 11.000 5.690 5.690 0.000 -0.380
71 Cu 1 11.000 5.690 5.690 -0.000 -0.380
72 O 2 6.000 2.621 2.621 -0.000 0.758
73 Cu 1 11.000 5.690 5.690 0.000 -0.379
74 Cu 1 11.000 5.693 5.693 -0.000 -0.385
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.627 2.627 0.000 0.746
77 Cu 1 11.000 5.691 5.691 0.000 -0.382
78 O 2 6.000 2.620 2.620 -0.000 0.760
79 O 2 6.000 2.626 2.626 0.000 0.748
80 Cu 1 11.000 5.690 5.690 0.000 -0.381
81 O 2 6.000 2.627 2.627 -0.000 0.746
82 Cu 1 11.000 5.690 5.690 0.000 -0.381
83 Cu 1 11.000 5.689 5.689 0.000 -0.377
84 O 2 6.000 2.620 2.620 -0.000 0.760
85 Cu 1 11.000 5.499 5.499 0.000 0.001
86 Cu 1 11.000 5.690 5.690 0.000 -0.380
87 Cu 1 11.000 5.691 5.691 -0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.758
89 Cu 1 11.000 5.714 5.714 0.000 -0.429
90 Cu 1 11.000 5.714 5.714 0.000 -0.428
91 Cu 1 11.000 5.714 5.714 0.000 -0.428
92 O 2 6.000 2.736 2.736 -0.000 0.529
93 Cu 1 11.000 5.714 5.714 0.000 -0.429
94 Cu 1 11.000 5.714 5.714 0.000 -0.428
95 O 2 6.000 2.736 2.736 -0.000 0.529
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.529
100 Cu 1 11.000 5.499 5.499 0.000 0.001
101 Cu 1 11.000 5.690 5.690 0.000 -0.380
102 Cu 1 11.000 5.690 5.690 -0.000 -0.379
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.429
105 Cu 1 11.000 5.499 5.499 0.000 0.002
106 Cu 1 11.000 5.690 5.690 0.000 -0.380
107 Cu 1 11.000 5.691 5.691 0.000 -0.381
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.669 5.669 0.000 -0.337
110 Cu 1 11.000 5.679 5.679 -0.000 -0.358
111 Cu 1 11.000 5.683 5.683 0.000 -0.365
112 O 2 6.000 2.633 2.633 -0.000 0.735
113 Cu 1 11.000 5.670 5.670 0.000 -0.340
114 Cu 1 11.000 5.700 5.700 -0.000 -0.399
115 Cu 1 11.000 5.692 5.692 0.000 -0.384
116 Cu 1 11.000 5.701 5.701 0.000 -0.402
117 O 2 6.000 2.651 2.651 -0.000 0.698
118 Cu 1 11.000 5.513 5.513 0.000 -0.027
119 O 2 6.000 2.647 2.647 -0.000 0.707
120 Cu 1 11.000 5.688 5.688 0.000 -0.376
121 Cu 1 11.000 5.517 5.517 -0.000 -0.034
122 O 2 6.000 2.650 2.650 -0.000 0.700
123 Cu 1 11.000 5.677 5.677 0.000 -0.354
124 Cu 1 11.000 5.678 5.678 0.000 -0.355
125 Cu 1 11.000 5.685 5.685 0.000 -0.371
126 O 2 6.000 2.633 2.633 -0.000 0.735
127 Cu 1 11.000 5.670 5.670 -0.000 -0.340
128 Cu 1 11.000 5.699 5.699 -0.000 -0.399
129 Cu 1 11.000 5.703 5.703 0.000 -0.405
130 O 2 6.000 2.650 2.650 -0.000 0.700
131 Cu 1 11.000 5.672 5.672 -0.000 -0.345
132 Cu 1 11.000 5.679 5.679 -0.000 -0.358
133 Cu 1 11.000 5.683 5.683 0.000 -0.366
134 O 2 6.000 2.633 2.633 -0.000 0.734
135 Cu 1 11.000 5.671 5.671 -0.000 -0.343
136 Cu 1 11.000 5.699 5.699 0.000 -0.398
137 Cu 1 11.000 5.694 5.694 0.000 -0.388
138 Cu 1 11.000 5.705 5.705 -0.000 -0.411
139 O 2 6.000 2.650 2.650 0.000 0.700
140 Cu 1 11.000 5.507 5.507 0.000 -0.013
141 O 2 6.000 2.645 2.645 0.000 0.711
142 Cu 1 11.000 5.678 5.678 -0.000 -0.357
143 Cu 1 11.000 5.705 5.705 -0.000 -0.409
144 Cu 1 11.000 5.695 5.695 0.000 -0.390
145 Cu 1 11.000 5.701 5.701 0.000 -0.401
146 O 2 6.000 2.646 2.646 -0.000 0.709
147 Cu 1 11.000 5.506 5.506 0.000 -0.013
148 O 2 6.000 2.641 2.641 -0.000 0.717
149 O 2 6.000 2.751 2.751 0.000 0.499
150 Cu 1 11.000 5.664 5.664 -0.000 -0.329
151 Cu 1 11.000 5.676 5.676 -0.000 -0.351
152 Cu 1 11.000 5.689 5.689 0.000 -0.378
153 O 2 6.000 2.634 2.634 -0.000 0.732
154 Cu 1 11.000 5.516 5.516 -0.000 -0.032
155 O 2 6.000 2.652 2.652 -0.000 0.696
156 O 2 6.000 2.751 2.751 0.000 0.499
157 Cu 1 11.000 5.692 5.692 0.000 -0.384
158 Cu 1 11.000 5.679 5.679 0.000 -0.358
159 Cu 1 11.000 5.682 5.682 -0.000 -0.364
160 Cu 1 11.000 5.686 5.686 0.000 -0.373
161 O 2 6.000 2.631 2.631 0.000 0.738
162 Cu 1 11.000 5.668 5.668 -0.000 -0.337
163 Cu 1 11.000 5.700 5.700 -0.000 -0.400
164 Cu 1 11.000 5.703 5.703 0.000 -0.406
165 O 2 6.000 2.646 2.646 -0.000 0.708
166 Cu 1 11.000 5.672 5.672 -0.000 -0.344
167 Cu 1 11.000 5.677 5.677 -0.000 -0.354
168 Cu 1 11.000 5.688 5.688 0.000 -0.375
169 O 2 6.000 2.632 2.632 -0.000 0.735
170 Cu 1 11.000 5.670 5.670 -0.000 -0.341
171 Cu 1 11.000 5.695 5.695 0.000 -0.389
172 Cu 1 11.000 5.696 5.696 0.000 -0.392
173 Cu 1 11.000 5.705 5.705 0.000 -0.410
174 O 2 6.000 2.648 2.648 -0.000 0.704
175 Cu 1 11.000 5.510 5.510 -0.000 -0.020
176 O 2 6.000 2.642 2.642 -0.000 0.716
177 O 2 6.000 2.751 2.751 0.000 0.498
178 Cu 1 11.000 5.517 5.517 0.000 -0.035
179 O 2 6.000 2.653 2.653 -0.000 0.693
180 O 2 6.000 2.748 2.748 -0.000 0.504
181 Cu 1 11.000 5.678 5.678 -0.000 -0.357
182 O 2 6.000 2.631 2.631 0.000 0.738
183 Cu 1 11.000 5.669 5.669 0.000 -0.338
184 Cu 1 11.000 5.698 5.698 0.000 -0.396
185 Cu 1 11.000 5.691 5.691 0.000 -0.382
186 Cu 1 11.000 5.702 5.702 -0.000 -0.404
187 O 2 6.000 2.643 2.643 -0.000 0.714
188 O 2 6.000 2.750 2.750 0.000 0.499
189 Cu 1 11.000 5.696 5.696 0.000 -0.393
190 Cu 1 11.000 5.501 5.501 0.000 -0.001
191 O 2 6.000 2.642 2.642 0.000 0.716
192 Cu 1 11.000 5.669 5.669 -0.000 -0.338
193 O 2 6.000 2.632 2.632 -0.000 0.736
194 Cu 1 11.000 5.676 5.676 -0.000 -0.353
195 Cu 1 11.000 5.704 5.704 0.000 -0.409
196 Cu 1 11.000 5.700 5.700 0.000 -0.401
197 O 2 6.000 2.647 2.647 -0.000 0.706
198 Cu 1 11.000 5.670 5.670 0.000 -0.340
199 Cu 1 11.000 5.697 5.697 0.000 -0.394
200 Cu 1 11.000 5.685 5.685 0.000 -0.370
201 Cu 1 11.000 5.702 5.702 0.000 -0.404
202 O 2 6.000 2.650 2.650 -0.000 0.700
203 Cu 1 11.000 5.520 5.520 0.000 -0.040
204 O 2 6.000 2.650 2.650 -0.000 0.699
205 O 2 6.000 2.750 2.750 -0.000 0.499
206 Cu 1 11.000 5.667 5.667 -0.000 -0.334
207 O 2 6.000 2.632 2.632 -0.000 0.736
208 Cu 1 11.000 5.678 5.678 -0.000 -0.355
209 Cu 1 11.000 5.685 5.685 0.000 -0.371
210 Cu 1 11.000 5.676 5.676 -0.000 -0.352
211 Cu 1 11.000 5.690 5.690 -0.000 -0.381
212 Cu 1 11.000 5.678 5.678 -0.000 -0.356
213 Cu 1 11.000 5.688 5.688 0.000 -0.375
214 O 2 6.000 2.751 2.751 -0.000 0.499
215 O 2 6.000 2.750 2.750 0.000 0.500
216 O 2 6.000 2.752 2.752 0.000 0.495
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.725
113 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.736
118 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.736
121 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.721
125 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.948 0.948 0.948 0.948 0.948 4.738
140 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.946 0.946 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.724
144 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.738
147 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.945 0.945 0.945 0.945 0.944 4.723
150 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.736
154 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.722
166 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.948 0.948 0.948 0.948 0.948 4.738
175 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.736
178 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.721
185 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.740
190 2 0.009 0.009 0.009 0.009 0.009 0.043
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.010 0.010 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.735
203 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.725
113 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.736
118 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.736
121 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.721
125 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.948 0.948 0.948 0.948 0.948 4.738
140 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.946 0.946 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.724
144 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.738
147 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.945 0.945 0.945 0.945 0.944 4.723
150 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.736
154 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.722
166 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.948 0.948 0.948 0.948 0.948 4.738
175 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.736
178 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.721
185 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.740
190 2 0.009 0.009 0.009 0.009 0.009 0.043
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.010 0.010 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.735
203 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.630525895634491
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -8065.6305258956
Real energy change = 0.0034486591
Predicted change in energy = -0.0018503052
Scaling factor = 0.0000000000
Step size = 0.0413768866
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 304.732
Convergence check :
Max. step size = 0.0413768866
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0073759040
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0061315088
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0012319109
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 9.0 0.00916673 -8065.6194527732 -8.07E+03
2 Broy./Diag. 0.10E+00 10.6 0.00089775 -8065.6421871108 -2.27E-02
3 Broy./Diag. 0.10E+00 10.5 0.00319738 -8065.6473536604 -5.17E-03
4 Broy./Diag. 0.10E+00 10.7 0.00051221 -8065.6535399384 -6.19E-03
5 Broy./Diag. 0.10E+00 10.7 0.00066543 -8065.6451843827 8.36E-03
6 Broy./Diag. 0.10E+00 10.7 0.00027154 -8065.6363893652 8.80E-03
7 Broy./Diag. 0.10E+00 10.7 0.00032398 -8065.6373510641 -9.62E-04
8 Broy./Diag. 0.10E+00 10.7 0.00012976 -8065.6375169275 -1.66E-04
9 Broy./Diag. 0.10E+00 10.9 0.00009235 -8065.6363043133 1.21E-03
10 Broy./Diag. 0.10E+00 10.7 0.00006927 -8065.6342590976 2.05E-03
11 Broy./Diag. 0.10E+00 11.3 0.00003138 -8065.6319170408 2.34E-03
12 Broy./Diag. 0.10E+00 11.0 0.00002766 -8065.6312327134 6.84E-04
13 Broy./Diag. 0.10E+00 11.1 0.00000908 -8065.6307323647 5.00E-04
14 Broy./Diag. 0.10E+00 11.3 0.00001384 -8065.6308792465 -1.47E-04
15 Broy./Diag. 0.10E+00 10.9 0.00000568 -8065.6310984271 -2.19E-04
16 Broy./Diag. 0.10E+00 11.2 0.00001146 -8065.6305974413 5.01E-04
17 Broy./Diag. 0.10E+00 11.1 0.00000233 -8065.6293771750 1.22E-03
18 Broy./Diag. 0.10E+00 11.5 0.00001095 -8065.6294253258 -4.82E-05
19 Broy./Diag. 0.10E+00 11.3 0.00000262 -8065.6296852588 -2.60E-04
20 Broy./Diag. 0.10E+00 11.8 0.00000855 -8065.6297279762 -4.27E-05
21 Broy./Diag. 0.10E+00 11.6 0.00000361 -8065.6295838447 1.44E-04
22 Broy./Diag. 0.10E+00 11.1 0.00000705 -8065.6292711736 3.13E-04
23 Broy./Diag. 0.10E+00 11.0 0.00000311 -8065.6289844249 2.87E-04
24 Broy./Diag. 0.10E+00 11.4 0.00000241 -8065.6290418250 -5.74E-05
25 Broy./Diag. 0.10E+00 11.1 0.00000242 -8065.6291449228 -1.03E-04
26 Broy./Diag. 0.10E+00 12.0 0.00000093 -8065.6292698992 -1.25E-04
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -2015.9997265708 0.0002734292
Core density on regular grids: 2015.9999819683 -0.0000180317
Total charge density on r-space grids: 0.0002553975
Total charge density g-space grids: 0.0002553975
Overlap energy of the core charge distribution: 0.00001519666679
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.68647113534644
Hartree energy: 1542.58822571053861
Exchange-correlation energy: -1374.68214143737578
Dispersion energy: -1.52996994795847
DFT+U energy: 11.19438227874799
Total energy: -8065.62926989922289
Integrated absolute spin density : 0.0002214765
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.373268 5.373269 0.253463 -0.000000
2 O 2 3.240217 3.240217 -0.480434 0.000001
3 O 2 3.236741 3.236742 -0.473483 -0.000000
4 Cu 1 5.413241 5.413242 0.173517 -0.000001
5 Cu 1 5.412818 5.412818 0.174365 -0.000000
6 Cu 1 5.412903 5.412903 0.174194 -0.000000
7 O 2 3.242292 3.242291 -0.484582 0.000001
8 Cu 1 5.292820 5.292821 0.414359 -0.000000
9 Cu 1 5.383069 5.383069 0.233861 -0.000000
10 Cu 1 5.385654 5.385655 0.228691 -0.000000
11 Cu 1 5.384527 5.384526 0.230947 0.000001
12 O 2 3.236286 3.236286 -0.472571 0.000000
13 Cu 1 5.413094 5.413094 0.173813 -0.000000
14 Cu 1 5.412687 5.412687 0.174627 0.000000
15 O 2 3.242343 3.242342 -0.484685 0.000000
16 Cu 1 5.412993 5.412993 0.174014 0.000000
17 Cu 1 5.412820 5.412820 0.174359 -0.000000
18 Cu 1 5.412760 5.412760 0.174481 -0.000000
19 O 2 3.242421 3.242420 -0.484841 0.000001
20 Cu 1 5.293073 5.293073 0.413855 0.000000
21 Cu 1 5.382902 5.382901 0.234197 0.000001
22 Cu 1 5.384368 5.384368 0.231264 -0.000001
23 Cu 1 5.383602 5.383601 0.232797 0.000001
24 O 2 3.235945 3.235946 -0.471891 -0.000000
25 Cu 1 5.372484 5.372483 0.255033 0.000000
26 O 2 3.240085 3.240084 -0.480169 0.000000
27 O 2 3.237671 3.237671 -0.475342 -0.000000
28 Cu 1 5.292666 5.292666 0.414668 -0.000001
29 Cu 1 5.383425 5.383425 0.233150 -0.000000
30 Cu 1 5.386274 5.386274 0.227452 0.000000
31 Cu 1 5.383707 5.383708 0.232585 -0.000001
32 O 2 3.236243 3.236242 -0.472485 0.000001
33 Cu 1 5.371657 5.371656 0.256687 0.000001
34 O 2 3.240075 3.240075 -0.480150 -0.000001
35 O 2 3.234885 3.234886 -0.469770 -0.000001
36 Cu 1 5.412926 5.412927 0.174147 -0.000000
37 O 2 3.236205 3.236204 -0.472409 0.000000
38 Cu 1 5.413103 5.413103 0.173795 -0.000000
39 Cu 1 5.412953 5.412953 0.174094 0.000000
40 Cu 1 5.412731 5.412731 0.174538 0.000000
41 O 2 3.242360 3.242360 -0.484719 0.000000
42 Cu 1 5.293203 5.293203 0.413593 0.000000
43 Cu 1 5.382197 5.382197 0.235606 0.000000
44 Cu 1 5.384874 5.384874 0.230252 -0.000001
45 Cu 1 5.382078 5.382078 0.235845 -0.000000
46 O 2 3.236454 3.236454 -0.472908 0.000000
47 Cu 1 5.371113 5.371112 0.257776 0.000001
48 O 2 3.239939 3.239939 -0.479877 -0.000000
49 Cu 1 5.412838 5.412838 0.174324 0.000000
50 Cu 1 5.412725 5.412725 0.174550 0.000000
51 O 2 3.242363 3.242363 -0.484725 -0.000000
52 Cu 1 5.293100 5.293100 0.413800 -0.000000
53 Cu 1 5.382123 5.382122 0.235754 0.000001
54 Cu 1 5.384951 5.384951 0.230099 0.000000
55 Cu 1 5.384252 5.384252 0.231496 0.000000
56 O 2 3.236583 3.236583 -0.473167 -0.000000
57 Cu 1 5.373285 5.373285 0.253429 0.000000
58 O 2 3.240195 3.240195 -0.480390 -0.000000
59 O 2 3.236701 3.236701 -0.473402 -0.000001
60 Cu 1 5.413046 5.413046 0.173908 -0.000000
61 Cu 1 5.412822 5.412822 0.174355 -0.000000
62 Cu 1 5.412720 5.412720 0.174560 -0.000000
63 O 2 3.242366 3.242365 -0.484731 0.000000
64 Cu 1 5.373038 5.373038 0.253924 0.000000
65 O 2 3.240145 3.240145 -0.480290 0.000001
66 O 2 3.236720 3.236721 -0.473441 -0.000001
67 Cu 1 5.413034 5.413034 0.173932 -0.000000
68 Cu 1 5.292761 5.292762 0.414477 -0.000000
69 Cu 1 5.382282 5.382282 0.235436 -0.000000
70 Cu 1 5.385308 5.385308 0.229383 0.000000
71 Cu 1 5.384979 5.384979 0.230042 0.000001
72 O 2 3.236470 3.236470 -0.472941 -0.000000
73 Cu 1 5.383938 5.383937 0.232125 0.000000
74 Cu 1 5.372866 5.372865 0.254268 0.000001
75 O 2 3.240214 3.240215 -0.480428 -0.000001
76 O 2 3.235855 3.235855 -0.471710 -0.000001
77 Cu 1 5.372903 5.372902 0.254195 0.000000
78 O 2 3.240213 3.240213 -0.480426 0.000000
79 O 2 3.235399 3.235400 -0.470799 -0.000000
80 Cu 1 5.382501 5.382501 0.234998 -0.000000
81 O 2 3.236612 3.236612 -0.473224 -0.000000
82 Cu 1 5.382750 5.382750 0.234499 0.000000
83 Cu 1 5.371394 5.371394 0.257212 -0.000000
84 O 2 3.240124 3.240124 -0.480247 0.000000
85 Cu 1 5.293044 5.293044 0.413913 0.000000
86 Cu 1 5.385160 5.385160 0.229680 0.000000
87 Cu 1 5.383695 5.383695 0.232610 0.000001
88 O 2 3.236097 3.236097 -0.472194 -0.000000
89 Cu 1 5.412955 5.412955 0.174090 0.000000
90 Cu 1 5.412766 5.412766 0.174468 -0.000000
91 Cu 1 5.412673 5.412674 0.174653 -0.000000
92 O 2 3.242394 3.242394 -0.484787 0.000000
93 Cu 1 5.413002 5.413001 0.173997 0.000000
94 Cu 1 5.412836 5.412836 0.174329 0.000000
95 O 2 3.242355 3.242355 -0.484709 0.000000
96 Cu 1 5.413261 5.413261 0.173478 -0.000000
97 Cu 1 5.412925 5.412925 0.174150 -0.000000
98 Cu 1 5.412878 5.412878 0.174244 -0.000000
99 O 2 3.242336 3.242335 -0.484671 0.000001
100 Cu 1 5.292926 5.292926 0.414148 -0.000000
101 Cu 1 5.384272 5.384272 0.231456 -0.000000
102 Cu 1 5.384560 5.384560 0.230880 0.000000
103 O 2 3.236094 3.236094 -0.472188 0.000000
104 Cu 1 5.413130 5.413130 0.173740 -0.000000
105 Cu 1 5.292683 5.292683 0.414633 -0.000000
106 Cu 1 5.386554 5.386554 0.226893 -0.000000
107 Cu 1 5.383572 5.383572 0.232855 0.000000
108 O 2 3.236304 3.236304 -0.472608 0.000000
109 Cu 1 5.385189 5.385190 0.229621 -0.000001
110 Cu 1 5.385193 5.385194 0.229613 -0.000000
111 Cu 1 5.392421 5.392423 0.215157 -0.000002
112 O 2 3.227662 3.227661 -0.455323 0.000001
113 Cu 1 5.387287 5.387287 0.225427 0.000000
114 Cu 1 5.410910 5.410910 0.178180 -0.000001
115 Cu 1 5.400602 5.400602 0.198796 -0.000000
116 Cu 1 5.400346 5.400345 0.199308 0.000001
117 O 2 3.246761 3.246761 -0.493522 -0.000000
118 Cu 1 5.284828 5.284829 0.430344 -0.000001
119 O 2 3.232248 3.232248 -0.464496 0.000000
120 Cu 1 5.396671 5.396671 0.206658 -0.000000
121 Cu 1 5.281906 5.281906 0.436188 -0.000000
122 O 2 3.231970 3.231969 -0.463938 0.000001
123 Cu 1 5.388420 5.388420 0.223161 0.000000
124 Cu 1 5.386793 5.386793 0.226414 -0.000001
125 Cu 1 5.395503 5.395504 0.208993 -0.000001
126 O 2 3.227506 3.227506 -0.455012 -0.000000
127 Cu 1 5.387316 5.387316 0.225368 -0.000001
128 Cu 1 5.413395 5.413394 0.173211 0.000001
129 Cu 1 5.395369 5.395369 0.209262 0.000000
130 O 2 3.247903 3.247903 -0.495806 0.000000
131 Cu 1 5.380577 5.380577 0.238846 -0.000000
132 Cu 1 5.386325 5.386324 0.227351 0.000001
133 Cu 1 5.393696 5.393698 0.212606 -0.000002
134 O 2 3.229112 3.229112 -0.458225 -0.000000
135 Cu 1 5.387943 5.387942 0.224115 0.000002
136 Cu 1 5.415462 5.415461 0.169077 0.000001
137 Cu 1 5.403236 5.403235 0.193529 0.000001
138 Cu 1 5.407760 5.407759 0.184481 0.000001
139 O 2 3.245617 3.245618 -0.491235 -0.000001
140 Cu 1 5.285180 5.285180 0.429640 -0.000000
141 O 2 3.230422 3.230422 -0.460844 0.000000
142 Cu 1 5.392156 5.392156 0.215689 -0.000000
143 Cu 1 5.413319 5.413318 0.173363 0.000001
144 Cu 1 5.405609 5.405610 0.188781 -0.000000
145 Cu 1 5.396921 5.396921 0.206158 0.000000
146 O 2 3.243982 3.243983 -0.487966 -0.000001
147 Cu 1 5.289561 5.289562 0.420876 -0.000001
148 O 2 3.228417 3.228415 -0.456831 0.000002
149 O 2 3.229923 3.229923 -0.459846 -0.000000
150 Cu 1 5.380779 5.380779 0.238442 -0.000000
151 Cu 1 5.384529 5.384530 0.230941 -0.000000
152 Cu 1 5.397454 5.397454 0.205091 -0.000000
153 O 2 3.228389 3.228390 -0.456779 -0.000000
154 Cu 1 5.282443 5.282444 0.435112 -0.000001
155 O 2 3.231683 3.231682 -0.463365 0.000002
156 O 2 3.232925 3.232926 -0.465851 -0.000001
157 Cu 1 5.403046 5.403046 0.193908 0.000000
158 Cu 1 5.385225 5.385225 0.229550 -0.000000
159 Cu 1 5.384555 5.384553 0.230892 0.000002
160 Cu 1 5.393011 5.393011 0.213978 -0.000000
161 O 2 3.229049 3.229049 -0.458098 -0.000000
162 Cu 1 5.385296 5.385295 0.229409 0.000001
163 Cu 1 5.411099 5.411098 0.177804 0.000001
164 Cu 1 5.400983 5.400982 0.198035 0.000001
165 O 2 3.246563 3.246563 -0.493126 -0.000001
166 Cu 1 5.382353 5.382354 0.235293 -0.000001
167 Cu 1 5.387635 5.387635 0.224730 0.000001
168 Cu 1 5.394682 5.394683 0.210635 -0.000001
169 O 2 3.228392 3.228392 -0.456783 -0.000000
170 Cu 1 5.385280 5.385279 0.229441 0.000000
171 Cu 1 5.413548 5.413548 0.172903 0.000000
172 Cu 1 5.396741 5.396741 0.206518 -0.000000
173 Cu 1 5.405505 5.405504 0.188991 0.000000
174 O 2 3.246110 3.246110 -0.492220 -0.000000
175 Cu 1 5.283107 5.283107 0.433786 -0.000001
176 O 2 3.232405 3.232404 -0.464809 0.000001
177 O 2 3.232721 3.232722 -0.465443 -0.000001
178 Cu 1 5.283129 5.283129 0.433742 -0.000001
179 O 2 3.233052 3.233052 -0.466104 0.000000
180 O 2 3.231900 3.231898 -0.463798 0.000002
181 Cu 1 5.385198 5.385197 0.229604 0.000001
182 O 2 3.228331 3.228332 -0.456663 -0.000001
183 Cu 1 5.385196 5.385195 0.229609 0.000001
184 Cu 1 5.416409 5.416409 0.167182 0.000000
185 Cu 1 5.397352 5.397352 0.205296 0.000000
186 Cu 1 5.403410 5.403410 0.193180 0.000000
187 O 2 3.246375 3.246375 -0.492750 -0.000001
188 O 2 3.230912 3.230911 -0.461822 0.000001
189 Cu 1 5.401359 5.401360 0.197281 -0.000001
190 Cu 1 5.284765 5.284766 0.430469 -0.000001
191 O 2 3.231006 3.231007 -0.462013 -0.000001
192 Cu 1 5.384882 5.384882 0.230236 -0.000000
193 O 2 3.227659 3.227660 -0.455319 -0.000001
194 Cu 1 5.389073 5.389073 0.221854 0.000000
195 Cu 1 5.414960 5.414960 0.170081 -0.000000
196 Cu 1 5.398115 5.398114 0.203771 0.000001
197 O 2 3.245557 3.245557 -0.491114 -0.000000
198 Cu 1 5.386712 5.386712 0.226576 -0.000000
199 Cu 1 5.405448 5.405449 0.189103 -0.000001
200 Cu 1 5.398296 5.398296 0.203408 -0.000000
201 Cu 1 5.405631 5.405631 0.188737 -0.000000
202 O 2 3.248013 3.248013 -0.496027 0.000000
203 Cu 1 5.282841 5.282841 0.434318 -0.000001
204 O 2 3.231838 3.231838 -0.463676 0.000000
205 O 2 3.233583 3.233584 -0.467166 -0.000001
206 Cu 1 5.383079 5.383080 0.233841 -0.000000
207 O 2 3.228546 3.228546 -0.457092 0.000000
208 Cu 1 5.385947 5.385945 0.228109 0.000002
209 Cu 1 5.393930 5.393932 0.212138 -0.000001
210 Cu 1 5.384453 5.384453 0.231094 0.000000
211 Cu 1 5.396782 5.396782 0.206437 -0.000000
212 Cu 1 5.385621 5.385622 0.228757 -0.000000
213 Cu 1 5.396332 5.396333 0.207335 -0.000001
214 O 2 3.230981 3.230982 -0.461964 -0.000001
215 O 2 3.232563 3.232562 -0.465125 0.000001
216 O 2 3.233643 3.233643 -0.467286 0.000000
# Total charge and spin 1008.000000 1008.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.693 5.693 -0.000 -0.386
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.628 2.628 -0.000 0.745
4 Cu 1 11.000 5.714 5.714 -0.000 -0.429
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.428
7 O 2 6.000 2.735 2.735 0.000 0.529
8 Cu 1 11.000 5.499 5.499 -0.000 0.002
9 Cu 1 11.000 5.690 5.690 -0.000 -0.380
10 Cu 1 11.000 5.689 5.689 -0.000 -0.379
11 Cu 1 11.000 5.690 5.690 0.000 -0.381
12 O 2 6.000 2.621 2.621 0.000 0.758
13 Cu 1 11.000 5.714 5.714 0.000 -0.429
14 Cu 1 11.000 5.714 5.714 0.000 -0.428
15 O 2 6.000 2.735 2.735 -0.000 0.529
16 Cu 1 11.000 5.714 5.714 0.000 -0.429
17 Cu 1 11.000 5.714 5.714 0.000 -0.428
18 Cu 1 11.000 5.714 5.714 -0.000 -0.428
19 O 2 6.000 2.736 2.736 0.000 0.529
20 Cu 1 11.000 5.499 5.499 0.000 0.001
21 Cu 1 11.000 5.690 5.690 0.000 -0.380
22 Cu 1 11.000 5.689 5.689 -0.000 -0.379
23 Cu 1 11.000 5.690 5.690 0.000 -0.381
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.692 5.692 0.000 -0.384
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.627 2.627 0.000 0.745
28 Cu 1 11.000 5.499 5.499 -0.000 0.002
29 Cu 1 11.000 5.691 5.691 0.000 -0.381
30 Cu 1 11.000 5.690 5.690 -0.000 -0.380
31 Cu 1 11.000 5.690 5.690 -0.000 -0.380
32 O 2 6.000 2.621 2.621 0.000 0.758
33 Cu 1 11.000 5.689 5.689 0.000 -0.378
34 O 2 6.000 2.620 2.620 -0.000 0.760
35 O 2 6.000 2.626 2.626 -0.000 0.747
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.625 2.625 0.000 0.749
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.428
41 O 2 6.000 2.735 2.735 0.000 0.529
42 Cu 1 11.000 5.499 5.499 0.000 0.001
43 Cu 1 11.000 5.691 5.691 0.000 -0.381
44 Cu 1 11.000 5.690 5.690 -0.000 -0.379
45 Cu 1 11.000 5.690 5.690 0.000 -0.380
46 O 2 6.000 2.621 2.621 0.000 0.758
47 Cu 1 11.000 5.689 5.689 0.000 -0.379
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.428
50 Cu 1 11.000 5.714 5.714 0.000 -0.428
51 O 2 6.000 2.735 2.735 -0.000 0.529
52 Cu 1 11.000 5.499 5.499 -0.000 0.001
53 Cu 1 11.000 5.690 5.690 0.000 -0.380
54 Cu 1 11.000 5.689 5.689 0.000 -0.379
55 Cu 1 11.000 5.690 5.690 0.000 -0.381
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.693 5.693 -0.000 -0.386
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.627 2.627 -0.000 0.745
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.529
64 Cu 1 11.000 5.692 5.692 -0.000 -0.384
65 O 2 6.000 2.620 2.620 0.000 0.760
66 O 2 6.000 2.628 2.628 -0.000 0.745
67 Cu 1 11.000 5.714 5.714 -0.000 -0.428
68 Cu 1 11.000 5.499 5.499 -0.000 0.002
69 Cu 1 11.000 5.690 5.690 -0.000 -0.380
70 Cu 1 11.000 5.690 5.690 0.000 -0.380
71 Cu 1 11.000 5.690 5.690 0.000 -0.380
72 O 2 6.000 2.621 2.621 0.000 0.758
73 Cu 1 11.000 5.690 5.690 0.000 -0.379
74 Cu 1 11.000 5.693 5.693 0.000 -0.385
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.627 2.627 -0.000 0.747
77 Cu 1 11.000 5.691 5.691 0.000 -0.383
78 O 2 6.000 2.620 2.620 0.000 0.760
79 O 2 6.000 2.626 2.626 -0.000 0.748
80 Cu 1 11.000 5.690 5.690 -0.000 -0.381
81 O 2 6.000 2.627 2.627 -0.000 0.746
82 Cu 1 11.000 5.690 5.690 0.000 -0.381
83 Cu 1 11.000 5.689 5.689 -0.000 -0.378
84 O 2 6.000 2.620 2.620 0.000 0.760
85 Cu 1 11.000 5.499 5.499 0.000 0.002
86 Cu 1 11.000 5.690 5.690 0.000 -0.380
87 Cu 1 11.000 5.690 5.690 0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.758
89 Cu 1 11.000 5.714 5.714 0.000 -0.429
90 Cu 1 11.000 5.714 5.714 -0.000 -0.428
91 Cu 1 11.000 5.714 5.714 -0.000 -0.428
92 O 2 6.000 2.736 2.736 -0.000 0.529
93 Cu 1 11.000 5.714 5.714 0.000 -0.429
94 Cu 1 11.000 5.714 5.714 0.000 -0.428
95 O 2 6.000 2.736 2.736 -0.000 0.529
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.529
100 Cu 1 11.000 5.499 5.499 -0.000 0.001
101 Cu 1 11.000 5.690 5.690 -0.000 -0.380
102 Cu 1 11.000 5.690 5.690 0.000 -0.379
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.429
105 Cu 1 11.000 5.499 5.499 -0.000 0.002
106 Cu 1 11.000 5.690 5.690 -0.000 -0.380
107 Cu 1 11.000 5.690 5.690 0.000 -0.381
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.669 5.669 0.000 -0.338
110 Cu 1 11.000 5.679 5.679 0.000 -0.357
111 Cu 1 11.000 5.682 5.682 -0.000 -0.364
112 O 2 6.000 2.633 2.633 0.000 0.734
113 Cu 1 11.000 5.669 5.669 -0.000 -0.339
114 Cu 1 11.000 5.699 5.699 -0.000 -0.398
115 Cu 1 11.000 5.691 5.691 0.000 -0.382
116 Cu 1 11.000 5.701 5.701 -0.000 -0.402
117 O 2 6.000 2.651 2.651 -0.000 0.699
118 Cu 1 11.000 5.514 5.514 -0.000 -0.028
119 O 2 6.000 2.648 2.648 0.000 0.704
120 Cu 1 11.000 5.688 5.688 -0.000 -0.376
121 Cu 1 11.000 5.517 5.517 0.000 -0.033
122 O 2 6.000 2.651 2.651 0.000 0.698
123 Cu 1 11.000 5.677 5.677 -0.000 -0.354
124 Cu 1 11.000 5.678 5.678 -0.000 -0.356
125 Cu 1 11.000 5.686 5.686 -0.000 -0.372
126 O 2 6.000 2.633 2.633 -0.000 0.734
127 Cu 1 11.000 5.670 5.670 -0.000 -0.340
128 Cu 1 11.000 5.699 5.699 0.000 -0.397
129 Cu 1 11.000 5.702 5.702 0.000 -0.404
130 O 2 6.000 2.649 2.649 -0.000 0.702
131 Cu 1 11.000 5.672 5.672 -0.000 -0.344
132 Cu 1 11.000 5.679 5.679 -0.000 -0.358
133 Cu 1 11.000 5.683 5.683 -0.000 -0.366
134 O 2 6.000 2.632 2.632 -0.000 0.736
135 Cu 1 11.000 5.671 5.671 0.000 -0.343
136 Cu 1 11.000 5.698 5.698 -0.000 -0.396
137 Cu 1 11.000 5.694 5.694 0.000 -0.388
138 Cu 1 11.000 5.706 5.706 0.000 -0.411
139 O 2 6.000 2.650 2.650 -0.000 0.699
140 Cu 1 11.000 5.507 5.507 -0.000 -0.014
141 O 2 6.000 2.645 2.645 0.000 0.709
142 Cu 1 11.000 5.678 5.678 -0.000 -0.356
143 Cu 1 11.000 5.704 5.704 -0.000 -0.409
144 Cu 1 11.000 5.695 5.695 -0.000 -0.391
145 Cu 1 11.000 5.701 5.701 -0.000 -0.402
146 O 2 6.000 2.645 2.645 -0.000 0.709
147 Cu 1 11.000 5.507 5.507 0.000 -0.015
148 O 2 6.000 2.642 2.642 0.000 0.716
149 O 2 6.000 2.751 2.751 -0.000 0.498
150 Cu 1 11.000 5.665 5.665 0.000 -0.330
151 Cu 1 11.000 5.676 5.676 0.000 -0.352
152 Cu 1 11.000 5.687 5.687 0.000 -0.374
153 O 2 6.000 2.634 2.634 -0.000 0.732
154 Cu 1 11.000 5.516 5.516 -0.000 -0.032
155 O 2 6.000 2.653 2.653 0.000 0.694
156 O 2 6.000 2.751 2.751 -0.000 0.497
157 Cu 1 11.000 5.691 5.691 0.000 -0.382
158 Cu 1 11.000 5.679 5.679 -0.000 -0.357
159 Cu 1 11.000 5.682 5.682 0.000 -0.363
160 Cu 1 11.000 5.688 5.688 -0.000 -0.375
161 O 2 6.000 2.630 2.630 -0.000 0.739
162 Cu 1 11.000 5.669 5.669 0.000 -0.337
163 Cu 1 11.000 5.699 5.699 0.000 -0.399
164 Cu 1 11.000 5.704 5.704 -0.000 -0.407
165 O 2 6.000 2.646 2.646 -0.000 0.708
166 Cu 1 11.000 5.671 5.671 -0.000 -0.342
167 Cu 1 11.000 5.678 5.678 0.000 -0.356
168 Cu 1 11.000 5.687 5.687 -0.000 -0.374
169 O 2 6.000 2.632 2.632 -0.000 0.735
170 Cu 1 11.000 5.670 5.670 0.000 -0.340
171 Cu 1 11.000 5.694 5.694 0.000 -0.388
172 Cu 1 11.000 5.696 5.696 -0.000 -0.392
173 Cu 1 11.000 5.705 5.705 -0.000 -0.409
174 O 2 6.000 2.648 2.648 -0.000 0.704
175 Cu 1 11.000 5.511 5.511 0.000 -0.022
176 O 2 6.000 2.643 2.643 0.000 0.714
177 O 2 6.000 2.751 2.751 -0.000 0.498
178 Cu 1 11.000 5.517 5.517 -0.000 -0.035
179 O 2 6.000 2.654 2.654 0.000 0.691
180 O 2 6.000 2.748 2.748 0.000 0.504
181 Cu 1 11.000 5.678 5.678 0.000 -0.356
182 O 2 6.000 2.630 2.630 -0.000 0.739
183 Cu 1 11.000 5.669 5.669 0.000 -0.338
184 Cu 1 11.000 5.697 5.697 0.000 -0.394
185 Cu 1 11.000 5.690 5.690 0.000 -0.381
186 Cu 1 11.000 5.703 5.703 -0.000 -0.406
187 O 2 6.000 2.644 2.644 -0.000 0.711
188 O 2 6.000 2.750 2.750 0.000 0.501
189 Cu 1 11.000 5.696 5.696 0.000 -0.393
190 Cu 1 11.000 5.502 5.502 -0.000 -0.003
191 O 2 6.000 2.644 2.644 -0.000 0.712
192 Cu 1 11.000 5.669 5.669 0.000 -0.339
193 O 2 6.000 2.631 2.631 -0.000 0.737
194 Cu 1 11.000 5.676 5.676 0.000 -0.352
195 Cu 1 11.000 5.705 5.705 -0.000 -0.410
196 Cu 1 11.000 5.701 5.701 -0.000 -0.402
197 O 2 6.000 2.647 2.647 -0.000 0.705
198 Cu 1 11.000 5.670 5.670 0.000 -0.339
199 Cu 1 11.000 5.695 5.695 -0.000 -0.391
200 Cu 1 11.000 5.685 5.685 0.000 -0.370
201 Cu 1 11.000 5.702 5.702 0.000 -0.404
202 O 2 6.000 2.650 2.650 -0.000 0.699
203 Cu 1 11.000 5.519 5.519 -0.000 -0.038
204 O 2 6.000 2.651 2.651 0.000 0.698
205 O 2 6.000 2.751 2.751 -0.000 0.498
206 Cu 1 11.000 5.667 5.667 0.000 -0.335
207 O 2 6.000 2.632 2.632 0.000 0.737
208 Cu 1 11.000 5.678 5.678 0.000 -0.355
209 Cu 1 11.000 5.685 5.685 -0.000 -0.370
210 Cu 1 11.000 5.676 5.676 0.000 -0.353
211 Cu 1 11.000 5.689 5.689 -0.000 -0.378
212 Cu 1 11.000 5.678 5.678 -0.000 -0.357
213 Cu 1 11.000 5.687 5.687 0.000 -0.374
214 O 2 6.000 2.751 2.751 -0.000 0.498
215 O 2 6.000 2.750 2.750 0.000 0.501
216 O 2 6.000 2.753 2.753 0.000 0.494
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.725
113 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.736
118 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.736
121 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.721
125 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.948 0.948 0.948 0.948 0.948 4.738
140 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.946 0.946 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.724
144 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.738
147 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.945 0.944 0.945 0.945 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.736
154 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.722
166 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.012 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.948 0.948 0.948 0.948 0.948 4.738
175 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.736
178 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.721
185 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.010 0.010 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.736
203 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.724
25 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.725
113 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.722
115 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.736
118 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.736
121 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.721
125 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.948 0.948 0.948 0.948 0.948 4.738
140 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.946 0.946 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.724
144 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.948 0.948 0.948 0.948 0.948 4.738
147 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.945 0.944 0.945 0.945 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.736
154 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.722
166 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.012 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.948 0.948 0.948 0.948 0.948 4.738
175 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.736
178 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.721
185 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.010 0.010 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.736
203 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.629175254955953
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = -8065.6291752550
Real energy change = 0.0013506407
Predicted change in energy = -0.0007694399
Scaling factor = 0.0000000000
Step size = 0.0267750780
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 304.469
Convergence check :
Max. step size = 0.0267750780
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0040147830
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0058724244
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0012168450
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 10
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.6 0.01015656 -8065.6271238532 -8.07E+03
2 Broy./Diag. 0.10E+00 10.7 0.00098559 -8065.6863721930 -5.92E-02
3 Broy./Diag. 0.10E+00 10.6 0.00357908 -8065.6362264174 5.01E-02
4 Broy./Diag. 0.10E+00 10.4 0.00047134 -8065.5605509821 7.57E-02
5 Broy./Diag. 0.10E+00 10.6 0.00071572 -8065.5868938738 -2.63E-02
6 Broy./Diag. 0.10E+00 11.0 0.00029799 -8065.6107087880 -2.38E-02
7 Broy./Diag. 0.10E+00 10.7 0.00039175 -8065.6158305572 -5.12E-03
8 Broy./Diag. 0.10E+00 11.0 0.00014406 -8065.6182579449 -2.43E-03
9 Broy./Diag. 0.10E+00 10.7 0.00009511 -8065.6142510484 4.01E-03
10 Broy./Diag. 0.10E+00 11.0 0.00008875 -8065.6143285642 -7.75E-05
11 Broy./Diag. 0.10E+00 11.0 0.00003961 -8065.6192480796 -4.92E-03
12 Broy./Diag. 0.10E+00 11.2 0.00002948 -8065.6209788559 -1.73E-03
13 Broy./Diag. 0.10E+00 11.2 0.00000839 -8065.6221050261 -1.13E-03
14 Broy./Diag. 0.10E+00 11.1 0.00001677 -8065.6212979766 8.07E-04
15 Broy./Diag. 0.10E+00 10.9 0.00000495 -8065.6200631080 1.23E-03
16 Broy./Diag. 0.10E+00 11.3 0.00001712 -8065.6207053252 -6.42E-04
17 Broy./Diag. 0.10E+00 11.5 0.00000191 -8065.6225817051 -1.88E-03
18 Broy./Diag. 0.10E+00 11.5 0.00001201 -8065.6226796618 -9.80E-05
19 Broy./Diag. 0.10E+00 12.0 0.00000231 -8065.6225733915 1.06E-04
20 Broy./Diag. 0.10E+00 11.3 0.00000645 -8065.6223714486 2.02E-04
21 Broy./Diag. 0.10E+00 11.2 0.00000280 -8065.6223152497 5.62E-05
22 Broy./Diag. 0.10E+00 12.5 0.00000308 -8065.6226938034 -3.79E-04
23 Broy./Diag. 0.10E+00 11.6 0.00000208 -8065.6229770628 -2.83E-04
24 Broy./Diag. 0.10E+00 11.6 0.00000189 -8065.6229554810 2.16E-05
25 Broy./Diag. 0.10E+00 12.0 0.00000171 -8065.6228395804 1.16E-04
26 Broy./Diag. 0.10E+00 11.6 0.00000070 -8065.6226649809 1.75E-04
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -2015.9997266692 0.0002733308
Core density on regular grids: 2015.9999819760 -0.0000180240
Total charge density on r-space grids: 0.0002553069
Total charge density g-space grids: 0.0002553069
Overlap energy of the core charge distribution: 0.00001524884163
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.66456340630930
Hartree energy: 1542.61678608092848
Exchange-correlation energy: -1374.68421242726276
Dispersion energy: -1.53052519738504
DFT+U energy: 11.19696074289195
Total energy: -8065.62266498086592
Integrated absolute spin density : 0.0001773665
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.372895 5.372895 0.254210 0.000000
2 O 2 3.240148 3.240149 -0.480297 -0.000000
3 O 2 3.236430 3.236430 -0.472860 -0.000000
4 Cu 1 5.413297 5.413297 0.173406 0.000000
5 Cu 1 5.412779 5.412779 0.174442 -0.000000
6 Cu 1 5.412811 5.412811 0.174379 -0.000000
7 O 2 3.242275 3.242275 -0.484550 -0.000000
8 Cu 1 5.292810 5.292809 0.414381 0.000000
9 Cu 1 5.383258 5.383258 0.233484 0.000000
10 Cu 1 5.385618 5.385618 0.228764 0.000001
11 Cu 1 5.384138 5.384139 0.231723 -0.000001
12 O 2 3.236396 3.236397 -0.472793 -0.000000
13 Cu 1 5.413064 5.413064 0.173872 -0.000000
14 Cu 1 5.412662 5.412663 0.174675 -0.000000
15 O 2 3.242312 3.242312 -0.484624 0.000001
16 Cu 1 5.412942 5.412943 0.174115 -0.000000
17 Cu 1 5.412729 5.412729 0.174543 -0.000000
18 Cu 1 5.412693 5.412693 0.174615 0.000000
19 O 2 3.242401 3.242401 -0.484801 -0.000000
20 Cu 1 5.293124 5.293124 0.413752 -0.000000
21 Cu 1 5.382860 5.382860 0.234280 -0.000000
22 Cu 1 5.384316 5.384315 0.231369 0.000001
23 Cu 1 5.383948 5.383949 0.232103 -0.000001
24 O 2 3.235882 3.235882 -0.471764 -0.000000
25 Cu 1 5.372232 5.372232 0.255536 0.000000
26 O 2 3.240020 3.240020 -0.480039 -0.000000
27 O 2 3.237211 3.237211 -0.474422 -0.000000
28 Cu 1 5.292553 5.292553 0.414894 0.000000
29 Cu 1 5.383401 5.383401 0.233198 0.000000
30 Cu 1 5.386431 5.386431 0.227138 0.000000
31 Cu 1 5.384350 5.384349 0.231301 0.000001
32 O 2 3.236241 3.236242 -0.472483 -0.000001
33 Cu 1 5.372194 5.372195 0.255611 -0.000000
34 O 2 3.240178 3.240178 -0.480356 0.000000
35 O 2 3.234772 3.234772 -0.469544 0.000001
36 Cu 1 5.412914 5.412914 0.174173 0.000000
37 O 2 3.235913 3.235914 -0.471827 -0.000000
38 Cu 1 5.413095 5.413095 0.173810 -0.000000
39 Cu 1 5.412977 5.412977 0.174046 -0.000000
40 Cu 1 5.412721 5.412721 0.174558 -0.000000
41 O 2 3.242324 3.242324 -0.484648 0.000000
42 Cu 1 5.293120 5.293120 0.413760 -0.000000
43 Cu 1 5.382618 5.382618 0.234765 -0.000000
44 Cu 1 5.385460 5.385459 0.229082 0.000001
45 Cu 1 5.382594 5.382594 0.234812 -0.000000
46 O 2 3.236279 3.236279 -0.472559 0.000000
47 Cu 1 5.371683 5.371684 0.256633 -0.000001
48 O 2 3.239985 3.239985 -0.479969 0.000000
49 Cu 1 5.412775 5.412775 0.174450 -0.000000
50 Cu 1 5.412614 5.412614 0.174772 -0.000000
51 O 2 3.242347 3.242347 -0.484694 0.000000
52 Cu 1 5.293129 5.293129 0.413742 0.000000
53 Cu 1 5.381671 5.381671 0.236658 -0.000001
54 Cu 1 5.384604 5.384603 0.230793 0.000000
55 Cu 1 5.384079 5.384079 0.231842 0.000000
56 O 2 3.236795 3.236795 -0.473591 -0.000000
57 Cu 1 5.373610 5.373610 0.252780 -0.000000
58 O 2 3.240273 3.240273 -0.480545 0.000000
59 O 2 3.236447 3.236447 -0.472894 0.000000
60 Cu 1 5.413010 5.413010 0.173980 0.000000
61 Cu 1 5.412776 5.412776 0.174448 0.000000
62 Cu 1 5.412625 5.412625 0.174750 -0.000000
63 O 2 3.242348 3.242349 -0.484697 -0.000000
64 Cu 1 5.373079 5.373079 0.253842 -0.000000
65 O 2 3.240174 3.240174 -0.480347 -0.000000
66 O 2 3.236416 3.236415 -0.472831 0.000000
67 Cu 1 5.412958 5.412958 0.174083 0.000000
68 Cu 1 5.292769 5.292768 0.414463 0.000000
69 Cu 1 5.382248 5.382248 0.235504 -0.000001
70 Cu 1 5.385326 5.385326 0.229348 0.000000
71 Cu 1 5.384595 5.384595 0.230810 -0.000000
72 O 2 3.236628 3.236628 -0.473256 0.000000
73 Cu 1 5.384118 5.384118 0.231763 0.000000
74 Cu 1 5.373062 5.373063 0.253875 -0.000001
75 O 2 3.240250 3.240250 -0.480500 0.000001
76 O 2 3.235490 3.235489 -0.470979 0.000000
77 Cu 1 5.373370 5.373370 0.253260 0.000000
78 O 2 3.240305 3.240305 -0.480610 -0.000000
79 O 2 3.235190 3.235189 -0.470379 0.000000
80 Cu 1 5.382634 5.382634 0.234732 0.000000
81 O 2 3.236399 3.236399 -0.472797 -0.000000
82 Cu 1 5.382662 5.382662 0.234677 -0.000000
83 Cu 1 5.371978 5.371978 0.256043 0.000000
84 O 2 3.240234 3.240234 -0.480468 0.000000
85 Cu 1 5.293049 5.293049 0.413901 -0.000000
86 Cu 1 5.385141 5.385141 0.229718 0.000000
87 Cu 1 5.383510 5.383511 0.232979 -0.000001
88 O 2 3.236135 3.236135 -0.472270 -0.000000
89 Cu 1 5.412883 5.412883 0.174234 -0.000000
90 Cu 1 5.412765 5.412765 0.174471 -0.000000
91 Cu 1 5.412648 5.412648 0.174704 0.000000
92 O 2 3.242375 3.242374 -0.484749 0.000000
93 Cu 1 5.412976 5.412976 0.174048 -0.000000
94 Cu 1 5.412832 5.412832 0.174336 -0.000000
95 O 2 3.242326 3.242325 -0.484651 0.000001
96 Cu 1 5.413245 5.413245 0.173510 -0.000000
97 Cu 1 5.412909 5.412909 0.174183 0.000000
98 Cu 1 5.412815 5.412815 0.174371 -0.000000
99 O 2 3.242305 3.242305 -0.484611 -0.000000
100 Cu 1 5.292937 5.292937 0.414127 0.000000
101 Cu 1 5.384644 5.384644 0.230711 0.000000
102 Cu 1 5.384659 5.384659 0.230682 -0.000000
103 O 2 3.235993 3.235993 -0.471985 -0.000000
104 Cu 1 5.413076 5.413076 0.173848 -0.000000
105 Cu 1 5.292623 5.292623 0.414753 0.000000
106 Cu 1 5.386912 5.386911 0.226177 0.000001
107 Cu 1 5.383581 5.383581 0.232837 0.000000
108 O 2 3.236338 3.236339 -0.472677 -0.000000
109 Cu 1 5.386629 5.386629 0.226742 -0.000000
110 Cu 1 5.385006 5.385006 0.229989 -0.000000
111 Cu 1 5.391124 5.391123 0.217754 0.000001
112 O 2 3.227754 3.227755 -0.455509 -0.000001
113 Cu 1 5.386491 5.386491 0.227018 0.000001
114 Cu 1 5.410240 5.410239 0.179520 0.000001
115 Cu 1 5.399642 5.399643 0.200715 -0.000000
116 Cu 1 5.400344 5.400345 0.199310 -0.000001
117 O 2 3.246877 3.246877 -0.493754 -0.000000
118 Cu 1 5.284380 5.284379 0.431240 0.000001
119 O 2 3.233162 3.233161 -0.466323 0.000000
120 Cu 1 5.396022 5.396022 0.207956 0.000000
121 Cu 1 5.280627 5.280627 0.438746 0.000000
122 O 2 3.232667 3.232667 -0.465334 0.000000
123 Cu 1 5.388544 5.388544 0.222912 -0.000000
124 Cu 1 5.387729 5.387728 0.224543 0.000000
125 Cu 1 5.397042 5.397043 0.205915 -0.000000
126 O 2 3.227580 3.227580 -0.455160 0.000000
127 Cu 1 5.387583 5.387582 0.224835 0.000001
128 Cu 1 5.412896 5.412896 0.174208 -0.000001
129 Cu 1 5.395056 5.395057 0.209887 -0.000000
130 O 2 3.248124 3.248125 -0.496249 -0.000000
131 Cu 1 5.380876 5.380876 0.238248 0.000000
132 Cu 1 5.386149 5.386150 0.227701 -0.000001
133 Cu 1 5.396160 5.396160 0.207680 0.000000
134 O 2 3.228270 3.228270 -0.456540 -0.000000
135 Cu 1 5.388024 5.388025 0.223951 -0.000001
136 Cu 1 5.413600 5.413600 0.172800 -0.000000
137 Cu 1 5.403117 5.403118 0.193765 -0.000001
138 Cu 1 5.407855 5.407855 0.184290 -0.000001
139 O 2 3.245928 3.245927 -0.491855 0.000000
140 Cu 1 5.284920 5.284920 0.430161 0.000000
141 O 2 3.231184 3.231184 -0.462368 0.000000
142 Cu 1 5.391618 5.391618 0.216764 0.000001
143 Cu 1 5.413191 5.413192 0.173617 -0.000001
144 Cu 1 5.406585 5.406585 0.186830 0.000000
145 Cu 1 5.397657 5.397657 0.204686 0.000000
146 O 2 3.244006 3.244005 -0.488011 0.000000
147 Cu 1 5.287776 5.287776 0.424447 -0.000000
148 O 2 3.229201 3.229201 -0.458401 0.000000
149 O 2 3.230041 3.230041 -0.460082 0.000000
150 Cu 1 5.382616 5.382617 0.234768 -0.000001
151 Cu 1 5.385490 5.385491 0.229019 -0.000000
152 Cu 1 5.394893 5.394892 0.210215 0.000000
153 O 2 3.228417 3.228416 -0.456833 0.000001
154 Cu 1 5.281176 5.281176 0.437648 0.000001
155 O 2 3.232382 3.232382 -0.464763 0.000000
156 O 2 3.233885 3.233885 -0.467770 0.000000
157 Cu 1 5.401977 5.401976 0.196047 0.000000
158 Cu 1 5.385291 5.385291 0.229418 0.000000
159 Cu 1 5.383589 5.383590 0.232821 -0.000001
160 Cu 1 5.395496 5.395496 0.209008 -0.000000
161 O 2 3.227931 3.227931 -0.455862 0.000000
162 Cu 1 5.385574 5.385574 0.228852 -0.000001
163 Cu 1 5.409566 5.409567 0.180867 -0.000001
164 Cu 1 5.401517 5.401518 0.196964 -0.000001
165 O 2 3.247656 3.247656 -0.495312 0.000001
166 Cu 1 5.381324 5.381323 0.237353 0.000001
167 Cu 1 5.389637 5.389638 0.220725 -0.000001
168 Cu 1 5.394473 5.394472 0.211055 0.000001
169 O 2 3.228022 3.228021 -0.456043 0.000000
170 Cu 1 5.384470 5.384470 0.231060 0.000000
171 Cu 1 5.412598 5.412598 0.174805 0.000000
172 Cu 1 5.395964 5.395963 0.208073 0.000000
173 Cu 1 5.406589 5.406588 0.186823 0.000000
174 O 2 3.246353 3.246353 -0.492706 -0.000001
175 Cu 1 5.282612 5.282612 0.434776 0.000000
176 O 2 3.233011 3.233011 -0.466021 0.000000
177 O 2 3.233056 3.233055 -0.466111 0.000001
178 Cu 1 5.282853 5.282853 0.434294 0.000000
179 O 2 3.233604 3.233604 -0.467208 0.000001
180 O 2 3.231893 3.231895 -0.463787 -0.000002
181 Cu 1 5.384725 5.384726 0.230549 -0.000001
182 O 2 3.227360 3.227359 -0.454719 0.000001
183 Cu 1 5.385929 5.385929 0.228142 -0.000001
184 Cu 1 5.415201 5.415201 0.169597 0.000000
185 Cu 1 5.395812 5.395813 0.208375 -0.000001
186 Cu 1 5.403911 5.403912 0.192177 -0.000001
187 O 2 3.248250 3.248249 -0.496499 0.000001
188 O 2 3.230784 3.230787 -0.461571 -0.000003
189 Cu 1 5.400815 5.400815 0.198370 0.000001
190 Cu 1 5.284340 5.284340 0.431320 0.000000
191 O 2 3.232675 3.232674 -0.465349 0.000001
192 Cu 1 5.385642 5.385642 0.228717 -0.000000
193 O 2 3.227054 3.227054 -0.454107 0.000000
194 Cu 1 5.387297 5.387296 0.225407 0.000000
195 Cu 1 5.415187 5.415187 0.169625 -0.000000
196 Cu 1 5.399073 5.399074 0.201853 -0.000001
197 O 2 3.246246 3.246246 -0.492492 0.000000
198 Cu 1 5.386757 5.386757 0.226486 0.000000
199 Cu 1 5.403306 5.403305 0.193389 0.000001
200 Cu 1 5.398242 5.398242 0.203517 -0.000000
201 Cu 1 5.406426 5.406426 0.187147 0.000000
202 O 2 3.248695 3.248695 -0.497390 -0.000000
203 Cu 1 5.282045 5.282045 0.435910 0.000000
204 O 2 3.231961 3.231960 -0.463922 0.000001
205 O 2 3.233771 3.233770 -0.467541 0.000001
206 Cu 1 5.384426 5.384427 0.231147 -0.000000
207 O 2 3.228282 3.228282 -0.456564 -0.000000
208 Cu 1 5.385894 5.385895 0.228211 -0.000001
209 Cu 1 5.393776 5.393775 0.212449 0.000001
210 Cu 1 5.385451 5.385452 0.229097 -0.000000
211 Cu 1 5.394745 5.394745 0.210511 0.000000
212 Cu 1 5.386559 5.386559 0.226882 0.000000
213 Cu 1 5.395614 5.395613 0.208773 0.000000
214 O 2 3.230872 3.230871 -0.461743 0.000000
215 O 2 3.232803 3.232805 -0.465608 -0.000002
216 O 2 3.233765 3.233765 -0.467530 0.000001
# Total charge and spin 1008.000000 1008.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.693 5.693 0.000 -0.385
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.627 2.627 -0.000 0.746
4 Cu 1 11.000 5.714 5.714 -0.000 -0.429
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.428
7 O 2 6.000 2.735 2.735 0.000 0.529
8 Cu 1 11.000 5.499 5.499 0.000 0.002
9 Cu 1 11.000 5.690 5.690 0.000 -0.379
10 Cu 1 11.000 5.689 5.689 0.000 -0.379
11 Cu 1 11.000 5.690 5.690 -0.000 -0.380
12 O 2 6.000 2.621 2.621 -0.000 0.758
13 Cu 1 11.000 5.714 5.714 -0.000 -0.429
14 Cu 1 11.000 5.714 5.714 -0.000 -0.428
15 O 2 6.000 2.735 2.735 0.000 0.529
16 Cu 1 11.000 5.714 5.714 -0.000 -0.429
17 Cu 1 11.000 5.714 5.714 -0.000 -0.428
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.736 2.736 0.000 0.529
20 Cu 1 11.000 5.499 5.499 -0.000 0.001
21 Cu 1 11.000 5.690 5.690 -0.000 -0.380
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.690 5.690 -0.000 -0.381
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.692 5.692 -0.000 -0.383
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.627 2.627 -0.000 0.747
28 Cu 1 11.000 5.499 5.499 0.000 0.002
29 Cu 1 11.000 5.690 5.690 -0.000 -0.381
30 Cu 1 11.000 5.690 5.690 0.000 -0.380
31 Cu 1 11.000 5.690 5.690 0.000 -0.380
32 O 2 6.000 2.621 2.621 -0.000 0.758
33 Cu 1 11.000 5.689 5.689 -0.000 -0.379
34 O 2 6.000 2.620 2.620 0.000 0.760
35 O 2 6.000 2.626 2.626 0.000 0.748
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.625 2.625 -0.000 0.750
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.428
41 O 2 6.000 2.735 2.735 0.000 0.529
42 Cu 1 11.000 5.499 5.499 -0.000 0.001
43 Cu 1 11.000 5.690 5.690 -0.000 -0.381
44 Cu 1 11.000 5.689 5.689 0.000 -0.379
45 Cu 1 11.000 5.690 5.690 -0.000 -0.380
46 O 2 6.000 2.621 2.621 0.000 0.758
47 Cu 1 11.000 5.690 5.690 -0.000 -0.381
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.428
50 Cu 1 11.000 5.714 5.714 -0.000 -0.428
51 O 2 6.000 2.735 2.735 0.000 0.529
52 Cu 1 11.000 5.499 5.499 0.000 0.001
53 Cu 1 11.000 5.690 5.690 -0.000 -0.380
54 Cu 1 11.000 5.689 5.689 -0.000 -0.379
55 Cu 1 11.000 5.690 5.690 -0.000 -0.381
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.693 5.693 0.000 -0.387
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.627 2.627 0.000 0.746
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.529
64 Cu 1 11.000 5.692 5.692 -0.000 -0.384
65 O 2 6.000 2.620 2.620 -0.000 0.760
66 O 2 6.000 2.627 2.627 0.000 0.746
67 Cu 1 11.000 5.714 5.714 0.000 -0.428
68 Cu 1 11.000 5.499 5.499 0.000 0.002
69 Cu 1 11.000 5.690 5.690 -0.000 -0.380
70 Cu 1 11.000 5.690 5.690 -0.000 -0.380
71 Cu 1 11.000 5.690 5.690 -0.000 -0.380
72 O 2 6.000 2.621 2.621 -0.000 0.758
73 Cu 1 11.000 5.690 5.690 -0.000 -0.379
74 Cu 1 11.000 5.693 5.693 -0.000 -0.385
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.626 2.626 0.000 0.748
77 Cu 1 11.000 5.692 5.692 0.000 -0.384
78 O 2 6.000 2.620 2.620 -0.000 0.759
79 O 2 6.000 2.626 2.626 0.000 0.749
80 Cu 1 11.000 5.690 5.690 -0.000 -0.380
81 O 2 6.000 2.626 2.626 0.000 0.747
82 Cu 1 11.000 5.690 5.690 -0.000 -0.381
83 Cu 1 11.000 5.690 5.690 -0.000 -0.380
84 O 2 6.000 2.620 2.620 -0.000 0.760
85 Cu 1 11.000 5.499 5.499 -0.000 0.002
86 Cu 1 11.000 5.690 5.690 -0.000 -0.380
87 Cu 1 11.000 5.690 5.690 -0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.758
89 Cu 1 11.000 5.714 5.714 -0.000 -0.429
90 Cu 1 11.000 5.714 5.714 -0.000 -0.428
91 Cu 1 11.000 5.714 5.714 -0.000 -0.428
92 O 2 6.000 2.735 2.735 0.000 0.529
93 Cu 1 11.000 5.714 5.714 -0.000 -0.429
94 Cu 1 11.000 5.714 5.714 -0.000 -0.428
95 O 2 6.000 2.736 2.736 0.000 0.529
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.529
100 Cu 1 11.000 5.499 5.499 0.000 0.001
101 Cu 1 11.000 5.690 5.690 -0.000 -0.380
102 Cu 1 11.000 5.690 5.690 -0.000 -0.379
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.428
105 Cu 1 11.000 5.499 5.499 0.000 0.002
106 Cu 1 11.000 5.690 5.690 0.000 -0.380
107 Cu 1 11.000 5.690 5.690 -0.000 -0.381
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.670 5.670 -0.000 -0.341
110 Cu 1 11.000 5.677 5.677 -0.000 -0.354
111 Cu 1 11.000 5.680 5.680 0.000 -0.360
112 O 2 6.000 2.634 2.634 -0.000 0.733
113 Cu 1 11.000 5.669 5.669 0.000 -0.337
114 Cu 1 11.000 5.697 5.697 0.000 -0.394
115 Cu 1 11.000 5.690 5.690 -0.000 -0.379
116 Cu 1 11.000 5.701 5.701 0.000 -0.401
117 O 2 6.000 2.649 2.649 -0.000 0.702
118 Cu 1 11.000 5.517 5.517 0.000 -0.033
119 O 2 6.000 2.652 2.652 0.000 0.697
120 Cu 1 11.000 5.688 5.688 0.000 -0.376
121 Cu 1 11.000 5.516 5.516 -0.000 -0.032
122 O 2 6.000 2.654 2.654 0.000 0.692
123 Cu 1 11.000 5.677 5.677 -0.000 -0.353
124 Cu 1 11.000 5.678 5.678 -0.000 -0.357
125 Cu 1 11.000 5.688 5.688 -0.000 -0.376
126 O 2 6.000 2.633 2.633 -0.000 0.733
127 Cu 1 11.000 5.670 5.670 0.000 -0.339
128 Cu 1 11.000 5.697 5.697 -0.000 -0.393
129 Cu 1 11.000 5.702 5.702 -0.000 -0.403
130 O 2 6.000 2.648 2.648 -0.000 0.703
131 Cu 1 11.000 5.672 5.672 -0.000 -0.343
132 Cu 1 11.000 5.679 5.679 -0.000 -0.357
133 Cu 1 11.000 5.685 5.685 -0.000 -0.370
134 O 2 6.000 2.630 2.630 0.000 0.740
135 Cu 1 11.000 5.671 5.671 -0.000 -0.342
136 Cu 1 11.000 5.695 5.695 -0.000 -0.390
137 Cu 1 11.000 5.694 5.694 -0.000 -0.387
138 Cu 1 11.000 5.705 5.705 -0.000 -0.410
139 O 2 6.000 2.650 2.650 -0.000 0.700
140 Cu 1 11.000 5.508 5.508 -0.000 -0.016
141 O 2 6.000 2.649 2.649 0.000 0.703
142 Cu 1 11.000 5.676 5.676 0.000 -0.353
143 Cu 1 11.000 5.703 5.703 0.000 -0.406
144 Cu 1 11.000 5.696 5.696 0.000 -0.391
145 Cu 1 11.000 5.703 5.703 0.000 -0.406
146 O 2 6.000 2.645 2.645 0.000 0.710
147 Cu 1 11.000 5.508 5.508 -0.000 -0.017
148 O 2 6.000 2.646 2.646 0.000 0.709
149 O 2 6.000 2.751 2.751 0.000 0.497
150 Cu 1 11.000 5.668 5.668 -0.000 -0.335
151 Cu 1 11.000 5.677 5.677 -0.000 -0.355
152 Cu 1 11.000 5.682 5.682 -0.000 -0.363
153 O 2 6.000 2.635 2.635 0.000 0.731
154 Cu 1 11.000 5.516 5.516 0.000 -0.031
155 O 2 6.000 2.657 2.657 0.000 0.687
156 O 2 6.000 2.753 2.753 -0.000 0.493
157 Cu 1 11.000 5.690 5.690 0.000 -0.379
158 Cu 1 11.000 5.678 5.678 0.000 -0.356
159 Cu 1 11.000 5.679 5.679 -0.000 -0.359
160 Cu 1 11.000 5.691 5.691 0.000 -0.383
161 O 2 6.000 2.628 2.628 0.000 0.744
162 Cu 1 11.000 5.669 5.669 -0.000 -0.338
163 Cu 1 11.000 5.697 5.697 -0.000 -0.394
164 Cu 1 11.000 5.704 5.704 -0.000 -0.408
165 O 2 6.000 2.647 2.647 0.000 0.706
166 Cu 1 11.000 5.668 5.668 -0.000 -0.336
167 Cu 1 11.000 5.680 5.680 -0.000 -0.359
168 Cu 1 11.000 5.685 5.685 0.000 -0.370
169 O 2 6.000 2.632 2.632 0.000 0.735
170 Cu 1 11.000 5.668 5.668 -0.000 -0.337
171 Cu 1 11.000 5.692 5.692 -0.000 -0.384
172 Cu 1 11.000 5.695 5.695 0.000 -0.390
173 Cu 1 11.000 5.704 5.704 0.000 -0.408
174 O 2 6.000 2.648 2.648 -0.000 0.703
175 Cu 1 11.000 5.512 5.512 -0.000 -0.024
176 O 2 6.000 2.647 2.647 0.000 0.706
177 O 2 6.000 2.752 2.752 0.000 0.497
178 Cu 1 11.000 5.518 5.518 0.000 -0.035
179 O 2 6.000 2.657 2.657 0.000 0.685
180 O 2 6.000 2.749 2.749 -0.000 0.501
181 Cu 1 11.000 5.677 5.677 -0.000 -0.353
182 O 2 6.000 2.629 2.629 0.000 0.742
183 Cu 1 11.000 5.670 5.670 -0.000 -0.339
184 Cu 1 11.000 5.694 5.694 0.000 -0.389
185 Cu 1 11.000 5.689 5.689 -0.000 -0.377
186 Cu 1 11.000 5.705 5.705 0.000 -0.409
187 O 2 6.000 2.647 2.647 0.000 0.706
188 O 2 6.000 2.750 2.750 -0.000 0.501
189 Cu 1 11.000 5.696 5.696 0.000 -0.392
190 Cu 1 11.000 5.505 5.505 -0.000 -0.009
191 O 2 6.000 2.649 2.649 0.000 0.702
192 Cu 1 11.000 5.670 5.670 -0.000 -0.340
193 O 2 6.000 2.630 2.630 0.000 0.739
194 Cu 1 11.000 5.674 5.674 -0.000 -0.347
195 Cu 1 11.000 5.705 5.705 0.000 -0.410
196 Cu 1 11.000 5.703 5.703 0.000 -0.406
197 O 2 6.000 2.648 2.648 0.000 0.704
198 Cu 1 11.000 5.669 5.669 -0.000 -0.339
199 Cu 1 11.000 5.691 5.691 0.000 -0.383
200 Cu 1 11.000 5.685 5.685 -0.000 -0.370
201 Cu 1 11.000 5.702 5.702 -0.000 -0.405
202 O 2 6.000 2.652 2.652 -0.000 0.697
203 Cu 1 11.000 5.517 5.517 0.000 -0.034
204 O 2 6.000 2.653 2.653 0.000 0.694
205 O 2 6.000 2.751 2.751 0.000 0.498
206 Cu 1 11.000 5.669 5.669 -0.000 -0.338
207 O 2 6.000 2.631 2.631 0.000 0.738
208 Cu 1 11.000 5.677 5.677 -0.000 -0.354
209 Cu 1 11.000 5.684 5.684 0.000 -0.368
210 Cu 1 11.000 5.678 5.678 -0.000 -0.356
211 Cu 1 11.000 5.686 5.686 -0.000 -0.371
212 Cu 1 11.000 5.679 5.679 0.000 -0.359
213 Cu 1 11.000 5.685 5.685 -0.000 -0.369
214 O 2 6.000 2.751 2.751 0.000 0.497
215 O 2 6.000 2.749 2.749 -0.000 0.502
216 O 2 6.000 2.753 2.753 0.000 0.493
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.725
113 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.721
115 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.735
118 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.736
121 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.010 0.010 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.737
140 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.724
144 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.947 0.947 0.947 0.947 0.947 4.737
147 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.736
154 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.722
166 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.737
175 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.736
178 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.721
185 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.010 0.010 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.736
203 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.720
211 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.725
113 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.721
115 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.735
118 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.736
121 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.010 0.010 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.737
140 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.724
144 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.947 0.947 0.947 0.947 0.947 4.737
147 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.736
154 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.722
166 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.724
171 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.737
175 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.736
178 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.721
185 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.010 0.010 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.736
203 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.720
211 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.622780823366156
-------- Informations at step = 10 ------------
Optimization Method = BFGS
Total Energy = -8065.6227808234
Real energy change = 0.0063944316
Predicted change in energy = -0.0022971747
Scaling factor = 0.0000000000
Step size = 0.0910982462
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 307.651
Convergence check :
Max. step size = 0.0910982462
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0126482811
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0084014498
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0014171750
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 11
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.6 0.00769251 -8065.6021082101 -8.07E+03
2 Broy./Diag. 0.10E+00 10.6 0.00104896 -8065.4905942025 1.12E-01
3 Broy./Diag. 0.10E+00 10.6 0.00345087 -8065.5595884207 -6.90E-02
4 Broy./Diag. 0.10E+00 11.0 0.00030817 -8065.6616400933 -1.02E-01
5 Broy./Diag. 0.10E+00 10.7 0.00068586 -8065.6410181122 2.06E-02
6 Broy./Diag. 0.10E+00 11.3 0.00025212 -8065.6245581021 1.65E-02
7 Broy./Diag. 0.10E+00 10.8 0.00037615 -8065.6164796484 8.08E-03
8 Broy./Diag. 0.10E+00 10.8 0.00015100 -8065.6118084657 4.67E-03
9 Broy./Diag. 0.10E+00 10.6 0.00010883 -8065.6167913073 -4.98E-03
10 Broy./Diag. 0.10E+00 11.2 0.00007899 -8065.6185001645 -1.71E-03
11 Broy./Diag. 0.10E+00 10.7 0.00003571 -8065.6156271183 2.87E-03
12 Broy./Diag. 0.10E+00 11.6 0.00002529 -8065.6141928799 1.43E-03
13 Broy./Diag. 0.10E+00 11.3 0.00000813 -8065.6125563647 1.64E-03
14 Broy./Diag. 0.10E+00 10.8 0.00001674 -8065.6131965304 -6.40E-04
15 Broy./Diag. 0.10E+00 11.2 0.00000441 -8065.6145595284 -1.36E-03
16 Broy./Diag. 0.10E+00 11.1 0.00001313 -8065.6144347894 1.25E-04
17 Broy./Diag. 0.10E+00 11.0 0.00000129 -8065.6134080100 1.03E-03
18 Broy./Diag. 0.10E+00 11.0 0.00000558 -8065.6130843319 3.24E-04
19 Broy./Diag. 0.10E+00 12.0 0.00000122 -8065.6128172393 2.67E-04
20 Broy./Diag. 0.10E+00 11.3 0.00000399 -8065.6130667211 -2.49E-04
21 Broy./Diag. 0.10E+00 11.1 0.00000168 -8065.6133380929 -2.71E-04
22 Broy./Diag. 0.10E+00 12.6 0.00000218 -8065.6131513024 1.87E-04
23 Broy./Diag. 0.10E+00 11.5 0.00000210 -8065.6129776790 1.74E-04
24 Broy./Diag. 0.10E+00 11.2 0.00000126 -8065.6129533579 2.43E-05
25 Broy./Diag. 0.10E+00 11.4 0.00000113 -8065.6129884446 -3.51E-05
26 Broy./Diag. 0.10E+00 12.2 0.00000055 -8065.6130719820 -8.35E-05
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -2015.9997267299 0.0002732701
Core density on regular grids: 2015.9999819806 -0.0000180194
Total charge density on r-space grids: 0.0002552507
Total charge density g-space grids: 0.0002552507
Overlap energy of the core charge distribution: 0.00001538347331
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.65925719219285
Hartree energy: 1542.63620167630643
Exchange-correlation energy: -1374.69149818829987
Dispersion energy: -1.53113839683414
DFT+U energy: 11.20034318639418
Total energy: -8065.61307198195482
Integrated absolute spin density : 0.0000591240
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.372528 5.372528 0.254944 -0.000000
2 O 2 3.240072 3.240072 -0.480144 0.000000
3 O 2 3.236329 3.236329 -0.472659 0.000000
4 Cu 1 5.413334 5.413334 0.173331 -0.000000
5 Cu 1 5.412755 5.412755 0.174490 0.000000
6 Cu 1 5.412743 5.412743 0.174514 0.000000
7 O 2 3.242253 3.242252 -0.484505 0.000000
8 Cu 1 5.292814 5.292814 0.414371 -0.000000
9 Cu 1 5.383469 5.383469 0.233062 -0.000000
10 Cu 1 5.385586 5.385586 0.228829 -0.000000
11 Cu 1 5.383816 5.383816 0.232368 0.000000
12 O 2 3.236476 3.236476 -0.472953 0.000000
13 Cu 1 5.413038 5.413038 0.173924 0.000000
14 Cu 1 5.412651 5.412651 0.174697 0.000000
15 O 2 3.242283 3.242283 -0.484567 -0.000000
16 Cu 1 5.412896 5.412896 0.174209 0.000000
17 Cu 1 5.412667 5.412667 0.174667 0.000000
18 Cu 1 5.412629 5.412629 0.174742 -0.000000
19 O 2 3.242387 3.242387 -0.484773 0.000000
20 Cu 1 5.293127 5.293127 0.413746 0.000000
21 Cu 1 5.382841 5.382841 0.234318 0.000000
22 Cu 1 5.384301 5.384302 0.231397 -0.000000
23 Cu 1 5.384224 5.384224 0.231552 0.000000
24 O 2 3.235814 3.235814 -0.471629 -0.000000
25 Cu 1 5.371994 5.371994 0.256012 -0.000000
26 O 2 3.239948 3.239948 -0.479897 -0.000000
27 O 2 3.236914 3.236914 -0.473828 0.000000
28 Cu 1 5.292530 5.292530 0.414941 -0.000000
29 Cu 1 5.383325 5.383325 0.233349 -0.000000
30 Cu 1 5.386551 5.386551 0.226898 -0.000000
31 Cu 1 5.384914 5.384914 0.230172 -0.000000
32 O 2 3.236245 3.236245 -0.472490 0.000000
33 Cu 1 5.372725 5.372725 0.254550 -0.000000
34 O 2 3.240287 3.240287 -0.480575 -0.000000
35 O 2 3.234705 3.234705 -0.469411 0.000000
36 Cu 1 5.412906 5.412906 0.174187 -0.000000
37 O 2 3.235751 3.235751 -0.471501 0.000000
38 Cu 1 5.413115 5.413114 0.173771 0.000000
39 Cu 1 5.413018 5.413018 0.173965 0.000000
40 Cu 1 5.412717 5.412717 0.174566 0.000000
41 O 2 3.242295 3.242295 -0.484590 -0.000000
42 Cu 1 5.293028 5.293028 0.413944 0.000000
43 Cu 1 5.382981 5.382981 0.234039 0.000000
44 Cu 1 5.385952 5.385952 0.228096 -0.000000
45 Cu 1 5.383073 5.383073 0.233854 0.000000
46 O 2 3.236118 3.236118 -0.472236 -0.000000
47 Cu 1 5.372034 5.372034 0.255933 0.000000
48 O 2 3.239999 3.239999 -0.479998 -0.000000
49 Cu 1 5.412731 5.412731 0.174538 0.000000
50 Cu 1 5.412535 5.412535 0.174931 0.000000
51 O 2 3.242331 3.242332 -0.484663 -0.000000
52 Cu 1 5.293137 5.293137 0.413727 -0.000000
53 Cu 1 5.381405 5.381405 0.237190 0.000000
54 Cu 1 5.384380 5.384380 0.231239 -0.000000
55 Cu 1 5.383915 5.383915 0.232170 -0.000000
56 O 2 3.236955 3.236955 -0.473910 0.000000
57 Cu 1 5.373982 5.373982 0.252035 -0.000000
58 O 2 3.240361 3.240361 -0.480721 -0.000000
59 O 2 3.236329 3.236329 -0.472658 0.000000
60 Cu 1 5.412995 5.412995 0.174010 -0.000000
61 Cu 1 5.412746 5.412746 0.174507 0.000000
62 Cu 1 5.412547 5.412547 0.174906 0.000000
63 O 2 3.242332 3.242332 -0.484665 0.000000
64 Cu 1 5.373066 5.373066 0.253868 0.000000
65 O 2 3.240185 3.240185 -0.480371 0.000000
66 O 2 3.236289 3.236289 -0.472579 -0.000000
67 Cu 1 5.412890 5.412890 0.174220 0.000000
68 Cu 1 5.292761 5.292761 0.414478 -0.000000
69 Cu 1 5.382359 5.382358 0.235283 0.000000
70 Cu 1 5.385391 5.385391 0.229219 -0.000000
71 Cu 1 5.384293 5.384293 0.231413 -0.000000
72 O 2 3.236734 3.236734 -0.473468 -0.000000
73 Cu 1 5.384360 5.384360 0.231280 -0.000000
74 Cu 1 5.373284 5.373283 0.253433 0.000000
75 O 2 3.240277 3.240277 -0.480554 -0.000000
76 O 2 3.235298 3.235298 -0.470596 0.000000
77 Cu 1 5.373837 5.373837 0.252325 -0.000000
78 O 2 3.240381 3.240381 -0.480762 -0.000000
79 O 2 3.235096 3.235096 -0.470192 0.000000
80 Cu 1 5.382810 5.382810 0.234381 0.000000
81 O 2 3.236328 3.236328 -0.472657 0.000000
82 Cu 1 5.382627 5.382627 0.234747 0.000000
83 Cu 1 5.372498 5.372498 0.255004 -0.000000
84 O 2 3.240317 3.240317 -0.480635 -0.000000
85 Cu 1 5.293047 5.293047 0.413905 0.000000
86 Cu 1 5.385202 5.385202 0.229596 -0.000000
87 Cu 1 5.383385 5.383384 0.233231 0.000000
88 O 2 3.236124 3.236124 -0.472248 -0.000000
89 Cu 1 5.412822 5.412822 0.174357 0.000000
90 Cu 1 5.412767 5.412767 0.174467 0.000000
91 Cu 1 5.412625 5.412625 0.174751 -0.000000
92 O 2 3.242353 3.242353 -0.484707 0.000000
93 Cu 1 5.412960 5.412960 0.174080 0.000000
94 Cu 1 5.412827 5.412827 0.174346 0.000000
95 O 2 3.242301 3.242301 -0.484602 -0.000000
96 Cu 1 5.413243 5.413243 0.173513 0.000000
97 Cu 1 5.412919 5.412919 0.174162 -0.000000
98 Cu 1 5.412775 5.412775 0.174450 0.000000
99 O 2 3.242278 3.242278 -0.484555 0.000000
100 Cu 1 5.292926 5.292926 0.414148 0.000000
101 Cu 1 5.384980 5.384980 0.230039 -0.000000
102 Cu 1 5.384860 5.384860 0.230279 -0.000000
103 O 2 3.235858 3.235858 -0.471717 -0.000000
104 Cu 1 5.413017 5.413017 0.173966 -0.000000
105 Cu 1 5.292596 5.292596 0.414808 -0.000000
106 Cu 1 5.387248 5.387249 0.225503 -0.000000
107 Cu 1 5.383581 5.383581 0.232838 -0.000000
108 O 2 3.236353 3.236353 -0.472706 0.000000
109 Cu 1 5.387758 5.387757 0.224485 0.000000
110 Cu 1 5.385128 5.385128 0.229744 -0.000000
111 Cu 1 5.389764 5.389764 0.220472 -0.000000
112 O 2 3.228161 3.228161 -0.456322 0.000000
113 Cu 1 5.385847 5.385848 0.228305 -0.000000
114 Cu 1 5.409918 5.409918 0.180165 -0.000000
115 Cu 1 5.398529 5.398529 0.202942 0.000000
116 Cu 1 5.400211 5.400211 0.199578 0.000000
117 O 2 3.247029 3.247029 -0.494058 0.000000
118 Cu 1 5.283822 5.283822 0.432356 -0.000000
119 O 2 3.233743 3.233743 -0.467486 0.000000
120 Cu 1 5.395191 5.395191 0.209619 0.000000
121 Cu 1 5.279863 5.279863 0.440274 0.000000
122 O 2 3.233175 3.233175 -0.466351 0.000000
123 Cu 1 5.388528 5.388528 0.222945 0.000000
124 Cu 1 5.388313 5.388313 0.223375 -0.000000
125 Cu 1 5.397973 5.397973 0.204054 0.000000
126 O 2 3.227464 3.227464 -0.454928 0.000000
127 Cu 1 5.388056 5.388056 0.223888 -0.000000
128 Cu 1 5.412644 5.412644 0.174712 0.000000
129 Cu 1 5.394747 5.394747 0.210505 0.000000
130 O 2 3.248786 3.248786 -0.497572 -0.000000
131 Cu 1 5.381320 5.381320 0.237359 -0.000000
132 Cu 1 5.385799 5.385799 0.228402 0.000000
133 Cu 1 5.398457 5.398457 0.203087 -0.000000
134 O 2 3.227887 3.227886 -0.455773 0.000000
135 Cu 1 5.388130 5.388130 0.223740 0.000000
136 Cu 1 5.411928 5.411927 0.176145 0.000000
137 Cu 1 5.403029 5.403028 0.193943 0.000000
138 Cu 1 5.407889 5.407889 0.184223 0.000000
139 O 2 3.245996 3.245996 -0.491993 -0.000000
140 Cu 1 5.284838 5.284838 0.430324 0.000000
141 O 2 3.231758 3.231757 -0.463515 0.000000
142 Cu 1 5.391244 5.391244 0.217512 -0.000000
143 Cu 1 5.413294 5.413294 0.173411 0.000000
144 Cu 1 5.406887 5.406887 0.186226 0.000000
145 Cu 1 5.398143 5.398143 0.203714 -0.000000
146 O 2 3.244017 3.244017 -0.488034 -0.000000
147 Cu 1 5.285881 5.285881 0.428238 0.000000
148 O 2 3.230073 3.230073 -0.460147 0.000000
149 O 2 3.230339 3.230339 -0.460679 -0.000000
150 Cu 1 5.384489 5.384489 0.231023 0.000000
151 Cu 1 5.386137 5.386137 0.227727 -0.000000
152 Cu 1 5.392953 5.392953 0.214095 -0.000000
153 O 2 3.228581 3.228581 -0.457163 0.000000
154 Cu 1 5.280295 5.280295 0.439410 -0.000000
155 O 2 3.233157 3.233157 -0.466313 0.000000
156 O 2 3.234560 3.234560 -0.469120 -0.000000
157 Cu 1 5.400777 5.400777 0.198446 0.000000
158 Cu 1 5.385592 5.385592 0.228816 -0.000000
159 Cu 1 5.383048 5.383047 0.233905 0.000000
160 Cu 1 5.396990 5.396990 0.206020 -0.000000
161 O 2 3.227008 3.227008 -0.454016 0.000000
162 Cu 1 5.385584 5.385584 0.228832 0.000000
163 Cu 1 5.408353 5.408352 0.183295 0.000000
164 Cu 1 5.401630 5.401630 0.196740 0.000000
165 O 2 3.248481 3.248481 -0.496963 -0.000000
166 Cu 1 5.380484 5.380484 0.239033 -0.000000
167 Cu 1 5.391301 5.391301 0.217397 0.000000
168 Cu 1 5.393837 5.393838 0.212325 -0.000000
169 O 2 3.227772 3.227772 -0.455545 0.000000
170 Cu 1 5.384064 5.384064 0.231872 -0.000000
171 Cu 1 5.411490 5.411490 0.177021 -0.000000
172 Cu 1 5.395279 5.395279 0.209443 -0.000000
173 Cu 1 5.407519 5.407520 0.184961 -0.000000
174 O 2 3.246756 3.246756 -0.493513 0.000000
175 Cu 1 5.282438 5.282438 0.435123 0.000000
176 O 2 3.233253 3.233253 -0.466507 -0.000000
177 O 2 3.233525 3.233525 -0.467050 -0.000000
178 Cu 1 5.283024 5.283024 0.433952 -0.000000
179 O 2 3.234163 3.234163 -0.468326 -0.000000
180 O 2 3.231995 3.231995 -0.463990 0.000000
181 Cu 1 5.384783 5.384783 0.230433 0.000000
182 O 2 3.227017 3.227016 -0.454033 0.000000
183 Cu 1 5.386257 5.386256 0.227487 0.000000
184 Cu 1 5.414286 5.414286 0.171429 0.000000
185 Cu 1 5.394424 5.394424 0.211152 0.000000
186 Cu 1 5.403762 5.403761 0.192477 0.000000
187 O 2 3.249230 3.249231 -0.498461 -0.000000
188 O 2 3.231178 3.231177 -0.462355 0.000000
189 Cu 1 5.400415 5.400415 0.199170 0.000000
190 Cu 1 5.283652 5.283652 0.432696 -0.000000
191 O 2 3.233554 3.233554 -0.467109 -0.000000
192 Cu 1 5.386194 5.386194 0.227613 0.000000
193 O 2 3.226786 3.226786 -0.453572 0.000000
194 Cu 1 5.385876 5.385876 0.228248 0.000000
195 Cu 1 5.415113 5.415113 0.169774 0.000000
196 Cu 1 5.399697 5.399697 0.200607 0.000000
197 O 2 3.246598 3.246598 -0.493196 -0.000000
198 Cu 1 5.386925 5.386925 0.226150 -0.000000
199 Cu 1 5.401321 5.401321 0.197358 0.000000
200 Cu 1 5.397927 5.397927 0.204145 0.000000
201 Cu 1 5.406988 5.406989 0.186023 -0.000000
202 O 2 3.249270 3.249270 -0.498541 -0.000000
203 Cu 1 5.282192 5.282192 0.435616 0.000000
204 O 2 3.232173 3.232173 -0.464345 -0.000000
205 O 2 3.233644 3.233644 -0.467288 -0.000000
206 Cu 1 5.385892 5.385892 0.228217 -0.000000
207 O 2 3.228039 3.228039 -0.456078 0.000000
208 Cu 1 5.385911 5.385911 0.228177 0.000000
209 Cu 1 5.393108 5.393109 0.213783 -0.000000
210 Cu 1 5.386095 5.386096 0.227809 -0.000000
211 Cu 1 5.392843 5.392843 0.214315 -0.000000
212 Cu 1 5.387112 5.387112 0.225776 -0.000000
213 Cu 1 5.394847 5.394847 0.210306 -0.000000
214 O 2 3.230936 3.230937 -0.461873 -0.000000
215 O 2 3.233224 3.233224 -0.466448 0.000000
216 O 2 3.233669 3.233669 -0.467339 -0.000000
# Total charge and spin 1008.000000 1008.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.692 5.692 -0.000 -0.384
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.626 2.626 0.000 0.747
4 Cu 1 11.000 5.714 5.714 -0.000 -0.429
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.428
7 O 2 6.000 2.735 2.735 0.000 0.529
8 Cu 1 11.000 5.499 5.499 -0.000 0.002
9 Cu 1 11.000 5.690 5.690 -0.000 -0.379
10 Cu 1 11.000 5.689 5.689 -0.000 -0.379
11 Cu 1 11.000 5.690 5.690 0.000 -0.380
12 O 2 6.000 2.621 2.621 0.000 0.758
13 Cu 1 11.000 5.714 5.714 0.000 -0.428
14 Cu 1 11.000 5.714 5.714 0.000 -0.428
15 O 2 6.000 2.735 2.735 -0.000 0.529
16 Cu 1 11.000 5.714 5.714 0.000 -0.429
17 Cu 1 11.000 5.714 5.714 0.000 -0.428
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.736 2.736 -0.000 0.529
20 Cu 1 11.000 5.499 5.499 0.000 0.001
21 Cu 1 11.000 5.690 5.690 0.000 -0.380
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.690 5.690 -0.000 -0.381
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.691 5.691 -0.000 -0.382
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.626 2.626 0.000 0.748
28 Cu 1 11.000 5.499 5.499 -0.000 0.002
29 Cu 1 11.000 5.690 5.690 -0.000 -0.381
30 Cu 1 11.000 5.690 5.690 -0.000 -0.380
31 Cu 1 11.000 5.690 5.690 -0.000 -0.380
32 O 2 6.000 2.621 2.621 0.000 0.758
33 Cu 1 11.000 5.690 5.690 -0.000 -0.380
34 O 2 6.000 2.620 2.620 -0.000 0.760
35 O 2 6.000 2.626 2.626 0.000 0.748
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.625 2.625 0.000 0.751
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.428
41 O 2 6.000 2.735 2.735 -0.000 0.529
42 Cu 1 11.000 5.499 5.499 0.000 0.002
43 Cu 1 11.000 5.690 5.690 -0.000 -0.381
44 Cu 1 11.000 5.689 5.689 -0.000 -0.378
45 Cu 1 11.000 5.690 5.690 0.000 -0.381
46 O 2 6.000 2.621 2.621 -0.000 0.758
47 Cu 1 11.000 5.691 5.691 0.000 -0.382
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.428
50 Cu 1 11.000 5.714 5.714 0.000 -0.428
51 O 2 6.000 2.735 2.735 -0.000 0.529
52 Cu 1 11.000 5.499 5.499 -0.000 0.001
53 Cu 1 11.000 5.690 5.690 0.000 -0.380
54 Cu 1 11.000 5.689 5.689 -0.000 -0.379
55 Cu 1 11.000 5.690 5.690 -0.000 -0.381
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.694 5.694 -0.000 -0.388
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.626 2.626 0.000 0.747
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.529
64 Cu 1 11.000 5.692 5.692 -0.000 -0.385
65 O 2 6.000 2.620 2.620 0.000 0.760
66 O 2 6.000 2.627 2.627 -0.000 0.746
67 Cu 1 11.000 5.714 5.714 -0.000 -0.428
68 Cu 1 11.000 5.499 5.499 -0.000 0.002
69 Cu 1 11.000 5.690 5.690 0.000 -0.380
70 Cu 1 11.000 5.690 5.690 -0.000 -0.380
71 Cu 1 11.000 5.690 5.690 -0.000 -0.380
72 O 2 6.000 2.621 2.621 0.000 0.758
73 Cu 1 11.000 5.690 5.690 -0.000 -0.379
74 Cu 1 11.000 5.693 5.693 0.000 -0.386
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.626 2.626 0.000 0.749
77 Cu 1 11.000 5.693 5.693 -0.000 -0.385
78 O 2 6.000 2.620 2.620 -0.000 0.759
79 O 2 6.000 2.626 2.626 0.000 0.748
80 Cu 1 11.000 5.690 5.690 -0.000 -0.380
81 O 2 6.000 2.626 2.626 0.000 0.748
82 Cu 1 11.000 5.690 5.690 0.000 -0.381
83 Cu 1 11.000 5.691 5.691 -0.000 -0.381
84 O 2 6.000 2.620 2.620 -0.000 0.760
85 Cu 1 11.000 5.499 5.499 0.000 0.002
86 Cu 1 11.000 5.690 5.690 -0.000 -0.379
87 Cu 1 11.000 5.690 5.690 0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.758
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.714 5.714 0.000 -0.428
91 Cu 1 11.000 5.714 5.714 -0.000 -0.428
92 O 2 6.000 2.735 2.735 -0.000 0.529
93 Cu 1 11.000 5.714 5.714 0.000 -0.429
94 Cu 1 11.000 5.714 5.714 0.000 -0.428
95 O 2 6.000 2.736 2.736 -0.000 0.529
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.529
100 Cu 1 11.000 5.499 5.499 0.000 0.001
101 Cu 1 11.000 5.690 5.690 -0.000 -0.380
102 Cu 1 11.000 5.690 5.690 -0.000 -0.379
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.428
105 Cu 1 11.000 5.499 5.499 0.000 0.002
106 Cu 1 11.000 5.690 5.690 -0.000 -0.380
107 Cu 1 11.000 5.690 5.690 -0.000 -0.381
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.672 5.672 0.000 -0.343
110 Cu 1 11.000 5.676 5.676 -0.000 -0.352
111 Cu 1 11.000 5.678 5.678 -0.000 -0.356
112 O 2 6.000 2.635 2.635 0.000 0.730
113 Cu 1 11.000 5.668 5.668 -0.000 -0.336
114 Cu 1 11.000 5.696 5.696 -0.000 -0.392
115 Cu 1 11.000 5.688 5.688 -0.000 -0.377
116 Cu 1 11.000 5.699 5.699 -0.000 -0.399
117 O 2 6.000 2.647 2.647 0.000 0.705
118 Cu 1 11.000 5.518 5.518 -0.000 -0.037
119 O 2 6.000 2.655 2.655 0.000 0.690
120 Cu 1 11.000 5.688 5.688 -0.000 -0.376
121 Cu 1 11.000 5.516 5.516 0.000 -0.033
122 O 2 6.000 2.657 2.657 0.000 0.687
123 Cu 1 11.000 5.676 5.676 0.000 -0.352
124 Cu 1 11.000 5.679 5.679 -0.000 -0.357
125 Cu 1 11.000 5.689 5.689 0.000 -0.378
126 O 2 6.000 2.634 2.634 0.000 0.733
127 Cu 1 11.000 5.670 5.670 -0.000 -0.340
128 Cu 1 11.000 5.696 5.696 -0.000 -0.391
129 Cu 1 11.000 5.702 5.702 -0.000 -0.403
130 O 2 6.000 2.649 2.649 -0.000 0.703
131 Cu 1 11.000 5.671 5.671 -0.000 -0.343
132 Cu 1 11.000 5.678 5.678 0.000 -0.356
133 Cu 1 11.000 5.687 5.687 -0.000 -0.374
134 O 2 6.000 2.629 2.629 0.000 0.742
135 Cu 1 11.000 5.670 5.670 -0.000 -0.340
136 Cu 1 11.000 5.692 5.692 0.000 -0.384
137 Cu 1 11.000 5.693 5.693 -0.000 -0.386
138 Cu 1 11.000 5.704 5.704 -0.000 -0.408
139 O 2 6.000 2.649 2.649 -0.000 0.701
140 Cu 1 11.000 5.509 5.509 0.000 -0.019
141 O 2 6.000 2.652 2.652 0.000 0.697
142 Cu 1 11.000 5.675 5.675 -0.000 -0.350
143 Cu 1 11.000 5.702 5.702 0.000 -0.403
144 Cu 1 11.000 5.695 5.695 -0.000 -0.391
145 Cu 1 11.000 5.704 5.704 -0.000 -0.408
146 O 2 6.000 2.644 2.644 0.000 0.712
147 Cu 1 11.000 5.509 5.509 0.000 -0.017
148 O 2 6.000 2.650 2.650 0.000 0.701
149 O 2 6.000 2.752 2.752 -0.000 0.496
150 Cu 1 11.000 5.670 5.670 -0.000 -0.340
151 Cu 1 11.000 5.678 5.678 -0.000 -0.356
152 Cu 1 11.000 5.677 5.677 -0.000 -0.354
153 O 2 6.000 2.636 2.636 0.000 0.728
154 Cu 1 11.000 5.516 5.516 -0.000 -0.033
155 O 2 6.000 2.660 2.660 0.000 0.680
156 O 2 6.000 2.754 2.754 -0.000 0.492
157 Cu 1 11.000 5.689 5.689 -0.000 -0.377
158 Cu 1 11.000 5.678 5.678 -0.000 -0.356
159 Cu 1 11.000 5.677 5.677 0.000 -0.355
160 Cu 1 11.000 5.693 5.693 -0.000 -0.386
161 O 2 6.000 2.627 2.627 0.000 0.747
162 Cu 1 11.000 5.669 5.669 -0.000 -0.339
163 Cu 1 11.000 5.696 5.696 -0.000 -0.391
164 Cu 1 11.000 5.704 5.704 -0.000 -0.407
165 O 2 6.000 2.647 2.647 0.000 0.706
166 Cu 1 11.000 5.665 5.665 -0.000 -0.331
167 Cu 1 11.000 5.681 5.681 0.000 -0.363
168 Cu 1 11.000 5.682 5.682 -0.000 -0.365
169 O 2 6.000 2.632 2.632 0.000 0.735
170 Cu 1 11.000 5.667 5.667 -0.000 -0.335
171 Cu 1 11.000 5.690 5.690 -0.000 -0.381
172 Cu 1 11.000 5.695 5.695 -0.000 -0.389
173 Cu 1 11.000 5.704 5.704 -0.000 -0.408
174 O 2 6.000 2.649 2.649 -0.000 0.702
175 Cu 1 11.000 5.514 5.514 0.000 -0.028
176 O 2 6.000 2.650 2.650 0.000 0.701
177 O 2 6.000 2.752 2.752 -0.000 0.496
178 Cu 1 11.000 5.519 5.519 -0.000 -0.038
179 O 2 6.000 2.660 2.660 0.000 0.680
180 O 2 6.000 2.751 2.751 0.000 0.499
181 Cu 1 11.000 5.675 5.675 -0.000 -0.351
182 O 2 6.000 2.629 2.629 0.000 0.743
183 Cu 1 11.000 5.670 5.670 0.000 -0.339
184 Cu 1 11.000 5.692 5.692 0.000 -0.385
185 Cu 1 11.000 5.687 5.687 0.000 -0.374
186 Cu 1 11.000 5.705 5.705 -0.000 -0.409
187 O 2 6.000 2.648 2.648 -0.000 0.704
188 O 2 6.000 2.751 2.751 0.000 0.498
189 Cu 1 11.000 5.696 5.696 -0.000 -0.392
190 Cu 1 11.000 5.507 5.507 0.000 -0.014
191 O 2 6.000 2.653 2.653 -0.000 0.694
192 Cu 1 11.000 5.671 5.671 -0.000 -0.342
193 O 2 6.000 2.630 2.630 0.000 0.740
194 Cu 1 11.000 5.672 5.672 -0.000 -0.343
195 Cu 1 11.000 5.704 5.704 0.000 -0.408
196 Cu 1 11.000 5.704 5.704 0.000 -0.407
197 O 2 6.000 2.648 2.648 -0.000 0.705
198 Cu 1 11.000 5.669 5.669 -0.000 -0.338
199 Cu 1 11.000 5.688 5.688 -0.000 -0.377
200 Cu 1 11.000 5.685 5.685 0.000 -0.370
201 Cu 1 11.000 5.703 5.703 -0.000 -0.406
202 O 2 6.000 2.653 2.653 -0.000 0.695
203 Cu 1 11.000 5.517 5.517 0.000 -0.034
204 O 2 6.000 2.655 2.655 0.000 0.691
205 O 2 6.000 2.750 2.750 0.000 0.499
206 Cu 1 11.000 5.671 5.671 -0.000 -0.341
207 O 2 6.000 2.630 2.630 0.000 0.739
208 Cu 1 11.000 5.677 5.677 -0.000 -0.354
209 Cu 1 11.000 5.682 5.682 -0.000 -0.364
210 Cu 1 11.000 5.679 5.679 -0.000 -0.358
211 Cu 1 11.000 5.683 5.683 0.000 -0.365
212 Cu 1 11.000 5.680 5.680 -0.000 -0.359
213 Cu 1 11.000 5.682 5.682 0.000 -0.365
214 O 2 6.000 2.752 2.752 -0.000 0.495
215 O 2 6.000 2.750 2.750 0.000 0.501
216 O 2 6.000 2.753 2.753 -0.000 0.495
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.725
113 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.720
115 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.734
118 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.736
121 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.010 0.010 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.718
133 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.737
140 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.723
144 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.947 0.947 0.947 0.947 0.947 4.737
147 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.736
154 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.736
175 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.735
178 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.720
185 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.725
199 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.011 0.010 0.010 0.010 0.011 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.736
203 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.945 0.945 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.720
211 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.725
113 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.720
115 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.734
118 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.736
121 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.010 0.010 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.718
133 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.737
140 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.723
144 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.947 0.947 0.947 0.947 0.947 4.737
147 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.736
154 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.736
175 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.735
178 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.720
185 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.739
190 2 0.009 0.009 0.009 0.009 0.009 0.044
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.725
199 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.011 0.010 0.010 0.010 0.011 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.736
203 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.945 0.945 0.945 0.945 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.945 0.945 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.720
211 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.613040720316349
-------- Informations at step = 11 ------------
Optimization Method = BFGS
Total Energy = -8065.6130407203
Real energy change = 0.0097401030
Predicted change in energy = -0.0015486996
Scaling factor = 0.0000000000
Step size = 0.0922790795
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 306.785
Convergence check :
Max. step size = 0.0922790795
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0126008183
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0074874047
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0015599237
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 12
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.8 0.00486683 -8065.6057019495 -8.07E+03
2 Broy./Diag. 0.10E+00 10.6 0.00028391 -8065.5919218463 1.38E-02
3 Broy./Diag. 0.10E+00 10.8 0.00101839 -8065.6014201146 -9.50E-03
4 Broy./Diag. 0.10E+00 11.2 0.00019683 -8065.6119177804 -1.05E-02
5 Broy./Diag. 0.10E+00 10.8 0.00037467 -8065.6136028148 -1.69E-03
6 Broy./Diag. 0.10E+00 10.6 0.00007758 -8065.6137676835 -1.65E-04
7 Broy./Diag. 0.10E+00 10.8 0.00011116 -8065.6114965529 2.27E-03
8 Broy./Diag. 0.10E+00 11.1 0.00004813 -8065.6092133569 2.28E-03
9 Broy./Diag. 0.10E+00 10.6 0.00003619 -8065.6086414773 5.72E-04
10 Broy./Diag. 0.10E+00 10.8 0.00002511 -8065.6085646763 7.68E-05
11 Broy./Diag. 0.10E+00 11.4 0.00001101 -8065.6088127316 -2.48E-04
12 Broy./Diag. 0.10E+00 11.2 0.00001171 -8065.6089322553 -1.20E-04
13 Broy./Diag. 0.10E+00 11.0 0.00000295 -8065.6086522283 2.80E-04
14 Broy./Diag. 0.10E+00 10.9 0.00000514 -8065.6084626119 1.90E-04
15 Broy./Diag. 0.10E+00 10.8 0.00000214 -8065.6082270939 2.36E-04
16 Broy./Diag. 0.10E+00 11.1 0.00000377 -8065.6081486973 7.84E-05
17 Broy./Diag. 0.10E+00 11.3 0.00000051 -8065.6080983206 5.04E-05
*** SCF run converged in 17 steps ***
Electronic density on regular grids: -2015.9997267964 0.0002732036
Core density on regular grids: 2015.9999819845 -0.0000180155
Total charge density on r-space grids: 0.0002551881
Total charge density g-space grids: 0.0002551881
Overlap energy of the core charge distribution: 0.00001539116994
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.67357685759043
Hartree energy: 1542.63378800126179
Exchange-correlation energy: -1374.70001313243756
Dispersion energy: -1.53147586918837
DFT+U energy: 11.20226326620898
Total energy: -8065.60809832058385
Integrated absolute spin density : 0.0000659621
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.372269 5.372269 0.255462 -0.000000
2 O 2 3.240026 3.240026 -0.480052 -0.000000
3 O 2 3.236466 3.236466 -0.472931 0.000000
4 Cu 1 5.413346 5.413346 0.173308 -0.000000
5 Cu 1 5.412756 5.412756 0.174489 -0.000000
6 Cu 1 5.412745 5.412745 0.174510 0.000000
7 O 2 3.242246 3.242246 -0.484492 0.000000
8 Cu 1 5.292819 5.292819 0.414362 0.000000
9 Cu 1 5.383576 5.383576 0.232847 0.000000
10 Cu 1 5.385629 5.385629 0.228743 -0.000000
11 Cu 1 5.383791 5.383791 0.232418 -0.000000
12 O 2 3.236484 3.236485 -0.472969 -0.000000
13 Cu 1 5.413029 5.413029 0.173942 -0.000000
14 Cu 1 5.412643 5.412643 0.174714 -0.000000
15 O 2 3.242274 3.242274 -0.484548 0.000000
16 Cu 1 5.412879 5.412879 0.174242 -0.000000
17 Cu 1 5.412661 5.412661 0.174678 0.000000
18 Cu 1 5.412614 5.412614 0.174773 -0.000000
19 O 2 3.242383 3.242383 -0.484765 0.000000
20 Cu 1 5.293099 5.293099 0.413801 0.000000
21 Cu 1 5.382896 5.382896 0.234208 -0.000000
22 Cu 1 5.384280 5.384280 0.231440 0.000000
23 Cu 1 5.384369 5.384369 0.231261 -0.000000
24 O 2 3.235757 3.235757 -0.471514 -0.000000
25 Cu 1 5.371780 5.371780 0.256439 0.000000
26 O 2 3.239901 3.239901 -0.479803 0.000000
27 O 2 3.236961 3.236961 -0.473922 -0.000000
28 Cu 1 5.292552 5.292552 0.414896 -0.000000
29 Cu 1 5.383224 5.383224 0.233552 0.000000
30 Cu 1 5.386540 5.386540 0.226921 0.000000
31 Cu 1 5.385073 5.385073 0.229854 0.000000
32 O 2 3.236270 3.236270 -0.472540 -0.000000
33 Cu 1 5.372888 5.372888 0.254224 -0.000000
34 O 2 3.240318 3.240318 -0.480636 0.000000
35 O 2 3.234693 3.234693 -0.469387 0.000000
36 Cu 1 5.412909 5.412909 0.174183 -0.000000
37 O 2 3.235748 3.235748 -0.471496 -0.000000
38 Cu 1 5.413135 5.413135 0.173729 -0.000000
39 Cu 1 5.413050 5.413050 0.173899 -0.000000
40 Cu 1 5.412718 5.412718 0.174564 -0.000000
41 O 2 3.242285 3.242285 -0.484569 0.000000
42 Cu 1 5.292976 5.292976 0.414048 0.000000
43 Cu 1 5.383016 5.383016 0.233967 -0.000000
44 Cu 1 5.385989 5.385989 0.228022 0.000000
45 Cu 1 5.383309 5.383309 0.233382 -0.000000
46 O 2 3.236079 3.236079 -0.472158 -0.000000
47 Cu 1 5.371831 5.371831 0.256337 -0.000000
48 O 2 3.239955 3.239955 -0.479910 0.000000
49 Cu 1 5.412731 5.412731 0.174539 -0.000000
50 Cu 1 5.412530 5.412530 0.174939 -0.000000
51 O 2 3.242325 3.242325 -0.484649 0.000000
52 Cu 1 5.293104 5.293103 0.413793 0.000000
53 Cu 1 5.381472 5.381472 0.237055 -0.000000
54 Cu 1 5.384428 5.384428 0.231143 0.000000
55 Cu 1 5.383882 5.383882 0.232236 0.000000
56 O 2 3.236977 3.236978 -0.473955 -0.000000
57 Cu 1 5.374065 5.374065 0.251870 -0.000000
58 O 2 3.240398 3.240397 -0.480795 0.000000
59 O 2 3.236461 3.236461 -0.472921 -0.000000
60 Cu 1 5.413007 5.413007 0.173987 -0.000000
61 Cu 1 5.412756 5.412756 0.174488 -0.000000
62 Cu 1 5.412527 5.412526 0.174947 0.000000
63 O 2 3.242325 3.242325 -0.484649 0.000000
64 Cu 1 5.372876 5.372876 0.254248 -0.000000
65 O 2 3.240161 3.240161 -0.480321 -0.000000
66 O 2 3.236366 3.236366 -0.472731 -0.000000
67 Cu 1 5.412873 5.412873 0.174254 -0.000000
68 Cu 1 5.292745 5.292745 0.414510 0.000000
69 Cu 1 5.382543 5.382543 0.234914 -0.000000
70 Cu 1 5.385453 5.385453 0.229095 0.000000
71 Cu 1 5.384251 5.384251 0.231499 0.000000
72 O 2 3.236739 3.236739 -0.473478 -0.000000
73 Cu 1 5.384512 5.384512 0.230976 0.000000
74 Cu 1 5.373243 5.373243 0.253514 -0.000000
75 O 2 3.240271 3.240271 -0.480541 0.000000
76 O 2 3.235436 3.235436 -0.470873 -0.000000
77 Cu 1 5.373897 5.373897 0.252206 0.000000
78 O 2 3.240387 3.240387 -0.480774 0.000000
79 O 2 3.235109 3.235109 -0.470219 -0.000000
80 Cu 1 5.382939 5.382939 0.234123 -0.000000
81 O 2 3.236420 3.236420 -0.472841 0.000000
82 Cu 1 5.382669 5.382669 0.234661 -0.000000
83 Cu 1 5.372547 5.372547 0.254907 0.000000
84 O 2 3.240315 3.240315 -0.480631 0.000000
85 Cu 1 5.293039 5.293039 0.413922 -0.000000
86 Cu 1 5.385297 5.385297 0.229406 -0.000000
87 Cu 1 5.383398 5.383398 0.233205 0.000000
88 O 2 3.236087 3.236087 -0.472173 -0.000000
89 Cu 1 5.412814 5.412814 0.174373 -0.000000
90 Cu 1 5.412771 5.412771 0.174457 -0.000000
91 Cu 1 5.412619 5.412619 0.174762 -0.000000
92 O 2 3.242350 3.242350 -0.484700 0.000000
93 Cu 1 5.412961 5.412961 0.174078 -0.000000
94 Cu 1 5.412826 5.412826 0.174349 -0.000000
95 O 2 3.242293 3.242292 -0.484585 0.000000
96 Cu 1 5.413264 5.413264 0.173473 -0.000000
97 Cu 1 5.412947 5.412947 0.174106 -0.000000
98 Cu 1 5.412786 5.412786 0.174429 -0.000000
99 O 2 3.242264 3.242264 -0.484528 0.000000
100 Cu 1 5.292899 5.292899 0.414202 -0.000000
101 Cu 1 5.385089 5.385089 0.229821 0.000000
102 Cu 1 5.385097 5.385098 0.229805 -0.000000
103 O 2 3.235775 3.235775 -0.471550 0.000000
104 Cu 1 5.412992 5.412992 0.174016 -0.000000
105 Cu 1 5.292582 5.292581 0.414837 0.000000
106 Cu 1 5.387374 5.387373 0.225253 0.000000
107 Cu 1 5.383636 5.383636 0.232728 0.000000
108 O 2 3.236340 3.236340 -0.472681 -0.000000
109 Cu 1 5.388013 5.388013 0.223974 0.000000
110 Cu 1 5.385697 5.385697 0.228606 -0.000000
111 Cu 1 5.389420 5.389420 0.221160 0.000000
112 O 2 3.228538 3.228537 -0.457075 0.000000
113 Cu 1 5.385524 5.385524 0.228952 0.000000
114 Cu 1 5.410091 5.410091 0.179818 -0.000000
115 Cu 1 5.398169 5.398169 0.203661 0.000000
116 Cu 1 5.399961 5.399961 0.200077 0.000000
117 O 2 3.247329 3.247329 -0.494659 -0.000000
118 Cu 1 5.283635 5.283635 0.432729 -0.000000
119 O 2 3.233536 3.233536 -0.467072 0.000001
120 Cu 1 5.394726 5.394726 0.210549 -0.000000
121 Cu 1 5.279696 5.279696 0.440608 -0.000000
122 O 2 3.233398 3.233399 -0.466797 -0.000000
123 Cu 1 5.388296 5.388296 0.223409 -0.000000
124 Cu 1 5.388158 5.388158 0.223683 -0.000000
125 Cu 1 5.398184 5.398184 0.203631 0.000000
126 O 2 3.227150 3.227150 -0.454300 -0.000000
127 Cu 1 5.388170 5.388170 0.223660 -0.000000
128 Cu 1 5.412523 5.412522 0.174955 0.000000
129 Cu 1 5.394814 5.394814 0.210373 -0.000000
130 O 2 3.249432 3.249432 -0.498864 0.000000
131 Cu 1 5.381543 5.381543 0.236914 0.000000
132 Cu 1 5.385176 5.385176 0.229647 -0.000000
133 Cu 1 5.399059 5.399059 0.201882 -0.000001
134 O 2 3.227988 3.227988 -0.455976 0.000000
135 Cu 1 5.388114 5.388114 0.223772 -0.000000
136 Cu 1 5.411146 5.411145 0.177709 0.000000
137 Cu 1 5.403112 5.403113 0.193775 -0.000000
138 Cu 1 5.407962 5.407962 0.184076 -0.000000
139 O 2 3.245790 3.245790 -0.491580 -0.000000
140 Cu 1 5.285130 5.285130 0.429741 -0.000000
141 O 2 3.231863 3.231863 -0.463726 0.000000
142 Cu 1 5.391120 5.391120 0.217760 0.000000
143 Cu 1 5.413319 5.413319 0.173363 0.000000
144 Cu 1 5.406688 5.406688 0.186624 0.000000
145 Cu 1 5.398271 5.398270 0.203459 0.000000
146 O 2 3.244037 3.244038 -0.488075 -0.000000
147 Cu 1 5.284606 5.284606 0.430788 -0.000000
148 O 2 3.230577 3.230576 -0.461153 0.000000
149 O 2 3.230605 3.230605 -0.461210 -0.000000
150 Cu 1 5.384913 5.384914 0.230173 -0.000000
151 Cu 1 5.386057 5.386056 0.227887 0.000000
152 Cu 1 5.393274 5.393273 0.213452 0.000001
153 O 2 3.228925 3.228926 -0.457851 -0.000000
154 Cu 1 5.280078 5.280078 0.439844 -0.000000
155 O 2 3.233715 3.233715 -0.467429 0.000000
156 O 2 3.234696 3.234696 -0.469393 0.000000
157 Cu 1 5.400067 5.400067 0.199867 0.000000
158 Cu 1 5.386375 5.386375 0.227250 0.000000
159 Cu 1 5.383106 5.383106 0.233789 -0.000000
160 Cu 1 5.396641 5.396641 0.206718 -0.000000
161 O 2 3.226671 3.226671 -0.453342 0.000000
162 Cu 1 5.385193 5.385193 0.229614 0.000000
163 Cu 1 5.408024 5.408023 0.183953 0.000000
164 Cu 1 5.401034 5.401034 0.197932 -0.000000
165 O 2 3.248711 3.248711 -0.497422 -0.000000
166 Cu 1 5.380520 5.380519 0.238961 0.000001
167 Cu 1 5.391692 5.391692 0.216617 0.000000
168 Cu 1 5.393481 5.393481 0.213038 0.000001
169 O 2 3.227738 3.227739 -0.455477 -0.000000
170 Cu 1 5.384180 5.384180 0.231640 0.000000
171 Cu 1 5.410794 5.410794 0.178412 0.000000
172 Cu 1 5.395015 5.395016 0.209969 -0.000000
173 Cu 1 5.407862 5.407862 0.184276 0.000000
174 O 2 3.247261 3.247261 -0.494523 -0.000000
175 Cu 1 5.282778 5.282778 0.434444 -0.000000
176 O 2 3.233088 3.233087 -0.466175 0.000000
177 O 2 3.233837 3.233837 -0.467673 0.000000
178 Cu 1 5.283309 5.283309 0.433382 -0.000000
179 O 2 3.234576 3.234576 -0.469152 0.000000
180 O 2 3.232148 3.232148 -0.464296 -0.000001
181 Cu 1 5.385417 5.385417 0.229165 0.000000
182 O 2 3.227380 3.227380 -0.454759 0.000000
183 Cu 1 5.385783 5.385782 0.228435 0.000000
184 Cu 1 5.413961 5.413961 0.172078 0.000000
185 Cu 1 5.393986 5.393986 0.212028 0.000000
186 Cu 1 5.403120 5.403120 0.193759 -0.000000
187 O 2 3.248949 3.248949 -0.497897 -0.000000
188 O 2 3.231843 3.231843 -0.463686 -0.000000
189 Cu 1 5.400352 5.400351 0.199297 0.000000
190 Cu 1 5.283408 5.283408 0.433184 -0.000000
191 O 2 3.233204 3.233203 -0.466407 0.000000
192 Cu 1 5.386310 5.386310 0.227380 -0.000000
193 O 2 3.226976 3.226976 -0.453952 -0.000000
194 Cu 1 5.385646 5.385646 0.228708 0.000000
195 Cu 1 5.414619 5.414619 0.170761 -0.000000
196 Cu 1 5.399675 5.399676 0.200649 -0.000000
197 O 2 3.246702 3.246702 -0.493403 -0.000000
198 Cu 1 5.386988 5.386988 0.226024 -0.000000
199 Cu 1 5.400412 5.400411 0.199177 0.000001
200 Cu 1 5.397761 5.397761 0.204478 0.000000
201 Cu 1 5.407279 5.407279 0.185442 0.000000
202 O 2 3.249469 3.249469 -0.498938 -0.000000
203 Cu 1 5.282951 5.282951 0.434098 -0.000000
204 O 2 3.232423 3.232422 -0.464845 0.000000
205 O 2 3.233303 3.233302 -0.466605 0.000000
206 Cu 1 5.386592 5.386593 0.226815 -0.000000
207 O 2 3.228039 3.228039 -0.456078 -0.000000
208 Cu 1 5.385864 5.385864 0.228272 -0.000001
209 Cu 1 5.392517 5.392516 0.214967 0.000001
210 Cu 1 5.386146 5.386146 0.227708 -0.000000
211 Cu 1 5.392672 5.392672 0.214656 0.000000
212 Cu 1 5.386681 5.386681 0.226638 0.000000
213 Cu 1 5.394618 5.394618 0.210764 -0.000000
214 O 2 3.231224 3.231224 -0.462448 -0.000001
215 O 2 3.233581 3.233580 -0.467161 0.000000
216 O 2 3.233357 3.233357 -0.466714 0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.692 5.692 0.000 -0.384
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.627 2.627 0.000 0.747
4 Cu 1 11.000 5.714 5.714 0.000 -0.429
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.428
7 O 2 6.000 2.735 2.735 0.000 0.529
8 Cu 1 11.000 5.499 5.499 0.000 0.002
9 Cu 1 11.000 5.690 5.690 0.000 -0.379
10 Cu 1 11.000 5.689 5.689 0.000 -0.379
11 Cu 1 11.000 5.690 5.690 -0.000 -0.380
12 O 2 6.000 2.621 2.621 -0.000 0.758
13 Cu 1 11.000 5.714 5.714 -0.000 -0.428
14 Cu 1 11.000 5.714 5.714 -0.000 -0.428
15 O 2 6.000 2.735 2.735 0.000 0.529
16 Cu 1 11.000 5.714 5.714 0.000 -0.429
17 Cu 1 11.000 5.714 5.714 0.000 -0.428
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 -0.000 0.529
20 Cu 1 11.000 5.499 5.499 0.000 0.001
21 Cu 1 11.000 5.690 5.690 -0.000 -0.380
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.690 5.690 -0.000 -0.381
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.691 5.691 0.000 -0.381
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.626 2.626 -0.000 0.747
28 Cu 1 11.000 5.499 5.499 -0.000 0.002
29 Cu 1 11.000 5.690 5.690 0.000 -0.381
30 Cu 1 11.000 5.690 5.690 0.000 -0.380
31 Cu 1 11.000 5.690 5.690 0.000 -0.380
32 O 2 6.000 2.621 2.621 -0.000 0.758
33 Cu 1 11.000 5.690 5.690 0.000 -0.381
34 O 2 6.000 2.620 2.620 0.000 0.760
35 O 2 6.000 2.626 2.626 0.000 0.747
36 Cu 1 11.000 5.714 5.714 0.000 -0.428
37 O 2 6.000 2.625 2.625 -0.000 0.750
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.428
41 O 2 6.000 2.735 2.735 0.000 0.529
42 Cu 1 11.000 5.499 5.499 -0.000 0.002
43 Cu 1 11.000 5.691 5.691 -0.000 -0.381
44 Cu 1 11.000 5.689 5.689 0.000 -0.378
45 Cu 1 11.000 5.690 5.690 -0.000 -0.381
46 O 2 6.000 2.621 2.621 -0.000 0.758
47 Cu 1 11.000 5.691 5.691 0.000 -0.381
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.428
50 Cu 1 11.000 5.714 5.714 -0.000 -0.428
51 O 2 6.000 2.735 2.735 0.000 0.529
52 Cu 1 11.000 5.499 5.499 -0.000 0.002
53 Cu 1 11.000 5.690 5.690 -0.000 -0.380
54 Cu 1 11.000 5.690 5.690 -0.000 -0.379
55 Cu 1 11.000 5.690 5.690 0.000 -0.381
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.694 5.694 -0.000 -0.388
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.626 2.626 -0.000 0.747
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.529
64 Cu 1 11.000 5.692 5.692 0.000 -0.384
65 O 2 6.000 2.620 2.620 0.000 0.760
66 O 2 6.000 2.627 2.627 -0.000 0.745
67 Cu 1 11.000 5.714 5.714 -0.000 -0.428
68 Cu 1 11.000 5.499 5.499 -0.000 0.002
69 Cu 1 11.000 5.690 5.690 -0.000 -0.380
70 Cu 1 11.000 5.690 5.690 0.000 -0.380
71 Cu 1 11.000 5.690 5.690 0.000 -0.380
72 O 2 6.000 2.621 2.621 -0.000 0.758
73 Cu 1 11.000 5.690 5.690 0.000 -0.379
74 Cu 1 11.000 5.693 5.693 -0.000 -0.386
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.626 2.626 -0.000 0.748
77 Cu 1 11.000 5.693 5.693 0.000 -0.385
78 O 2 6.000 2.620 2.620 0.000 0.759
79 O 2 6.000 2.626 2.626 0.000 0.748
80 Cu 1 11.000 5.690 5.690 0.000 -0.380
81 O 2 6.000 2.626 2.626 -0.000 0.747
82 Cu 1 11.000 5.690 5.690 -0.000 -0.381
83 Cu 1 11.000 5.691 5.691 0.000 -0.381
84 O 2 6.000 2.620 2.620 0.000 0.760
85 Cu 1 11.000 5.499 5.499 -0.000 0.002
86 Cu 1 11.000 5.690 5.690 0.000 -0.380
87 Cu 1 11.000 5.690 5.690 0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.758
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.714 5.714 -0.000 -0.428
91 Cu 1 11.000 5.714 5.714 0.000 -0.428
92 O 2 6.000 2.735 2.735 0.000 0.529
93 Cu 1 11.000 5.714 5.714 -0.000 -0.429
94 Cu 1 11.000 5.714 5.714 -0.000 -0.428
95 O 2 6.000 2.736 2.736 0.000 0.529
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.529
100 Cu 1 11.000 5.499 5.499 -0.000 0.002
101 Cu 1 11.000 5.690 5.690 0.000 -0.380
102 Cu 1 11.000 5.690 5.690 0.000 -0.379
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.428
105 Cu 1 11.000 5.499 5.499 0.000 0.002
106 Cu 1 11.000 5.690 5.690 0.000 -0.380
107 Cu 1 11.000 5.691 5.691 0.000 -0.381
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.672 5.672 0.000 -0.344
110 Cu 1 11.000 5.677 5.677 0.000 -0.353
111 Cu 1 11.000 5.678 5.678 0.000 -0.356
112 O 2 6.000 2.636 2.636 0.000 0.729
113 Cu 1 11.000 5.668 5.668 0.000 -0.336
114 Cu 1 11.000 5.696 5.696 -0.000 -0.391
115 Cu 1 11.000 5.689 5.689 -0.000 -0.378
116 Cu 1 11.000 5.699 5.699 -0.000 -0.397
117 O 2 6.000 2.647 2.647 -0.000 0.706
118 Cu 1 11.000 5.519 5.519 -0.000 -0.038
119 O 2 6.000 2.655 2.655 0.000 0.690
120 Cu 1 11.000 5.689 5.689 0.000 -0.377
121 Cu 1 11.000 5.517 5.517 -0.000 -0.035
122 O 2 6.000 2.658 2.658 -0.000 0.685
123 Cu 1 11.000 5.675 5.675 -0.000 -0.350
124 Cu 1 11.000 5.678 5.678 0.000 -0.357
125 Cu 1 11.000 5.689 5.689 0.000 -0.378
126 O 2 6.000 2.633 2.633 -0.000 0.733
127 Cu 1 11.000 5.670 5.670 0.000 -0.340
128 Cu 1 11.000 5.696 5.696 0.000 -0.391
129 Cu 1 11.000 5.702 5.702 -0.000 -0.405
130 O 2 6.000 2.649 2.649 -0.000 0.701
131 Cu 1 11.000 5.672 5.672 0.000 -0.343
132 Cu 1 11.000 5.677 5.677 0.000 -0.354
133 Cu 1 11.000 5.688 5.688 -0.000 -0.376
134 O 2 6.000 2.629 2.629 0.000 0.742
135 Cu 1 11.000 5.670 5.670 0.000 -0.340
136 Cu 1 11.000 5.691 5.691 0.000 -0.381
137 Cu 1 11.000 5.693 5.693 0.000 -0.386
138 Cu 1 11.000 5.704 5.704 -0.000 -0.407
139 O 2 6.000 2.648 2.648 -0.000 0.704
140 Cu 1 11.000 5.510 5.510 -0.000 -0.021
141 O 2 6.000 2.652 2.652 0.000 0.695
142 Cu 1 11.000 5.674 5.674 0.000 -0.349
143 Cu 1 11.000 5.701 5.701 -0.000 -0.402
144 Cu 1 11.000 5.695 5.695 0.000 -0.389
145 Cu 1 11.000 5.704 5.704 -0.000 -0.409
146 O 2 6.000 2.644 2.644 -0.000 0.713
147 Cu 1 11.000 5.508 5.508 -0.000 -0.016
148 O 2 6.000 2.652 2.652 0.000 0.696
149 O 2 6.000 2.752 2.752 -0.000 0.496
150 Cu 1 11.000 5.671 5.671 -0.000 -0.342
151 Cu 1 11.000 5.678 5.678 0.000 -0.356
152 Cu 1 11.000 5.677 5.677 0.000 -0.355
153 O 2 6.000 2.637 2.637 -0.000 0.726
154 Cu 1 11.000 5.518 5.518 -0.000 -0.035
155 O 2 6.000 2.662 2.662 0.000 0.677
156 O 2 6.000 2.753 2.753 -0.000 0.494
157 Cu 1 11.000 5.689 5.689 0.000 -0.378
158 Cu 1 11.000 5.678 5.678 -0.000 -0.357
159 Cu 1 11.000 5.676 5.676 -0.000 -0.352
160 Cu 1 11.000 5.692 5.692 -0.000 -0.385
161 O 2 6.000 2.626 2.626 0.000 0.748
162 Cu 1 11.000 5.669 5.669 0.000 -0.338
163 Cu 1 11.000 5.696 5.696 0.000 -0.391
164 Cu 1 11.000 5.702 5.702 -0.000 -0.403
165 O 2 6.000 2.646 2.646 -0.000 0.707
166 Cu 1 11.000 5.665 5.665 0.000 -0.330
167 Cu 1 11.000 5.682 5.682 0.000 -0.364
168 Cu 1 11.000 5.681 5.681 0.000 -0.362
169 O 2 6.000 2.633 2.633 -0.000 0.735
170 Cu 1 11.000 5.667 5.667 0.000 -0.335
171 Cu 1 11.000 5.690 5.690 -0.000 -0.380
172 Cu 1 11.000 5.694 5.694 -0.000 -0.389
173 Cu 1 11.000 5.704 5.704 -0.000 -0.407
174 O 2 6.000 2.649 2.649 -0.000 0.701
175 Cu 1 11.000 5.515 5.515 0.000 -0.031
176 O 2 6.000 2.649 2.649 0.000 0.701
177 O 2 6.000 2.752 2.752 0.000 0.496
178 Cu 1 11.000 5.521 5.521 -0.000 -0.041
179 O 2 6.000 2.661 2.661 0.000 0.677
180 O 2 6.000 2.751 2.751 -0.000 0.498
181 Cu 1 11.000 5.675 5.675 -0.000 -0.351
182 O 2 6.000 2.629 2.629 0.000 0.741
183 Cu 1 11.000 5.669 5.669 0.000 -0.338
184 Cu 1 11.000 5.692 5.692 0.000 -0.384
185 Cu 1 11.000 5.686 5.686 0.000 -0.373
186 Cu 1 11.000 5.703 5.703 -0.000 -0.406
187 O 2 6.000 2.646 2.646 -0.000 0.708
188 O 2 6.000 2.752 2.752 -0.000 0.496
189 Cu 1 11.000 5.696 5.696 0.000 -0.392
190 Cu 1 11.000 5.507 5.507 -0.000 -0.015
191 O 2 6.000 2.653 2.653 0.000 0.695
192 Cu 1 11.000 5.671 5.671 -0.000 -0.342
193 O 2 6.000 2.630 2.630 0.000 0.740
194 Cu 1 11.000 5.671 5.671 -0.000 -0.342
195 Cu 1 11.000 5.702 5.702 -0.000 -0.404
196 Cu 1 11.000 5.703 5.703 -0.000 -0.406
197 O 2 6.000 2.648 2.648 -0.000 0.705
198 Cu 1 11.000 5.669 5.669 0.000 -0.338
199 Cu 1 11.000 5.687 5.687 0.000 -0.375
200 Cu 1 11.000 5.685 5.685 0.000 -0.370
201 Cu 1 11.000 5.703 5.703 -0.000 -0.406
202 O 2 6.000 2.653 2.653 -0.000 0.694
203 Cu 1 11.000 5.519 5.519 -0.000 -0.038
204 O 2 6.000 2.655 2.655 0.000 0.690
205 O 2 6.000 2.749 2.749 0.000 0.501
206 Cu 1 11.000 5.672 5.672 -0.000 -0.343
207 O 2 6.000 2.630 2.630 -0.000 0.739
208 Cu 1 11.000 5.676 5.676 -0.000 -0.352
209 Cu 1 11.000 5.681 5.681 0.000 -0.362
210 Cu 1 11.000 5.679 5.679 -0.000 -0.358
211 Cu 1 11.000 5.682 5.682 0.000 -0.365
212 Cu 1 11.000 5.679 5.679 0.000 -0.357
213 Cu 1 11.000 5.681 5.681 -0.000 -0.363
214 O 2 6.000 2.753 2.753 -0.000 0.494
215 O 2 6.000 2.750 2.750 0.000 0.500
216 O 2 6.000 2.751 2.751 0.000 0.499
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.720
115 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.734
118 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.736
121 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.718
133 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.736
140 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.723
144 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.947 0.947 0.947 0.947 0.947 4.737
147 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.735
154 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.944 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.736
175 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.735
178 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.720
185 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.732
186 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.738
190 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.725
199 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.011 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.736
203 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.944 0.945 0.945 0.944 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.945 0.945 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.720
211 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.720
115 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.734
118 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.736
121 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.718
133 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.724
136 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.736
140 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.723
144 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.947 0.947 0.947 0.947 0.947 4.737
147 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.735
154 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.944 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.736
175 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.735
178 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.720
185 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.732
186 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.738
190 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.725
199 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.011 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.736
203 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.945 0.944 0.945 0.945 0.944 4.723
206 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.945 0.945 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.720
211 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.608150202165234
-------- Informations at step = 12 ------------
Optimization Method = BFGS
Total Energy = -8065.6081502022
Real energy change = 0.0048905182
Predicted change in energy = -0.0010706818
Scaling factor = 0.0000000000
Step size = 0.0508730214
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 202.336
Convergence check :
Max. step size = 0.0508730214
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0065527017
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0062015973
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0013622121
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 13
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.7 0.01556625 -8065.5942455089 -8.07E+03
2 Broy./Diag. 0.10E+00 10.9 0.00119738 -8065.7538420778 -1.60E-01
3 Broy./Diag. 0.10E+00 10.5 0.00471672 -8065.6479453764 1.06E-01
4 Broy./Diag. 0.10E+00 10.6 0.00051229 -8065.4967513909 1.51E-01
5 Broy./Diag. 0.10E+00 10.5 0.00092451 -8065.5312052947 -3.45E-02
6 Broy./Diag. 0.10E+00 10.9 0.00027375 -8065.5658833456 -3.47E-02
7 Broy./Diag. 0.10E+00 10.9 0.00043259 -8065.5760598307 -1.02E-02
8 Broy./Diag. 0.10E+00 10.9 0.00014208 -8065.5832659078 -7.21E-03
9 Broy./Diag. 0.10E+00 10.8 0.00011156 -8065.5774102946 5.86E-03
10 Broy./Diag. 0.10E+00 10.6 0.00013310 -8065.5756788194 1.73E-03
11 Broy./Diag. 0.10E+00 11.1 0.00005860 -8065.5802849605 -4.61E-03
12 Broy./Diag. 0.10E+00 10.6 0.00003963 -8065.5824636751 -2.18E-03
13 Broy./Diag. 0.10E+00 10.8 0.00000999 -8065.5849984710 -2.53E-03
14 Broy./Diag. 0.10E+00 10.8 0.00002967 -8065.5839423380 1.06E-03
15 Broy./Diag. 0.10E+00 11.1 0.00000566 -8065.5820999883 1.84E-03
16 Broy./Diag. 0.10E+00 11.0 0.00001978 -8065.5832308100 -1.13E-03
17 Broy./Diag. 0.10E+00 10.8 0.00000230 -8065.5858549828 -2.62E-03
18 Broy./Diag. 0.10E+00 11.3 0.00001316 -8065.5856997114 1.55E-04
19 Broy./Diag. 0.10E+00 11.3 0.00000231 -8065.5854024312 2.97E-04
20 Broy./Diag. 0.10E+00 11.2 0.00000406 -8065.5852071815 1.95E-04
21 Broy./Diag. 0.10E+00 11.1 0.00000327 -8065.5853123788 -1.05E-04
22 Broy./Diag. 0.10E+00 11.3 0.00000297 -8065.5859270980 -6.15E-04
23 Broy./Diag. 0.10E+00 11.4 0.00000270 -8065.5862843308 -3.57E-04
24 Broy./Diag. 0.10E+00 12.1 0.00000144 -8065.5862131495 7.12E-05
25 Broy./Diag. 0.10E+00 11.3 0.00000222 -8065.5860180100 1.95E-04
26 Broy./Diag. 0.10E+00 11.7 0.00000070 -8065.5857676436 2.50E-04
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -2015.9997264223 0.0002735777
Core density on regular grids: 2015.9999819746 -0.0000180254
Total charge density on r-space grids: 0.0002555522
Total charge density g-space grids: 0.0002555522
Overlap energy of the core charge distribution: 0.00001549161801
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.73995180044449
Hartree energy: 1542.61774076913821
Exchange-correlation energy: -1374.73412606335205
Dispersion energy: -1.53275617814728
DFT+U energy: 11.20965937193491
Total energy: -8065.58576764355257
Integrated absolute spin density : 0.0002288906
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.371505 5.371506 0.256989 -0.000001
2 O 2 3.239884 3.239884 -0.479768 0.000000
3 O 2 3.236910 3.236910 -0.473820 0.000000
4 Cu 1 5.413398 5.413399 0.173203 -0.000001
5 Cu 1 5.412740 5.412741 0.174519 -0.000000
6 Cu 1 5.412790 5.412791 0.174418 -0.000001
7 O 2 3.242221 3.242219 -0.484440 0.000002
8 Cu 1 5.292788 5.292788 0.414423 -0.000000
9 Cu 1 5.383956 5.383955 0.232089 0.000000
10 Cu 1 5.385945 5.385945 0.228110 -0.000000
11 Cu 1 5.383860 5.383860 0.232280 -0.000001
12 O 2 3.236462 3.236462 -0.472924 -0.000000
13 Cu 1 5.413015 5.413016 0.173969 -0.000000
14 Cu 1 5.412576 5.412576 0.174848 -0.000000
15 O 2 3.242253 3.242252 -0.484504 0.000001
16 Cu 1 5.412839 5.412839 0.174322 -0.000000
17 Cu 1 5.412664 5.412663 0.174673 0.000000
18 Cu 1 5.412602 5.412602 0.174796 0.000000
19 O 2 3.242366 3.242366 -0.484732 -0.000000
20 Cu 1 5.293027 5.293027 0.413945 -0.000000
21 Cu 1 5.383109 5.383110 0.233781 -0.000000
22 Cu 1 5.384246 5.384246 0.231508 0.000001
23 Cu 1 5.384629 5.384629 0.230742 0.000000
24 O 2 3.235586 3.235587 -0.471173 -0.000001
25 Cu 1 5.371332 5.371332 0.257337 -0.000000
26 O 2 3.239764 3.239764 -0.479528 0.000000
27 O 2 3.237201 3.237201 -0.474401 0.000000
28 Cu 1 5.292582 5.292582 0.414836 0.000000
29 Cu 1 5.383155 5.383155 0.233690 0.000000
30 Cu 1 5.386712 5.386712 0.226577 0.000000
31 Cu 1 5.385483 5.385484 0.229033 -0.000000
32 O 2 3.236286 3.236286 -0.472572 -0.000000
33 Cu 1 5.373545 5.373546 0.252909 -0.000000
34 O 2 3.240445 3.240445 -0.480890 0.000000
35 O 2 3.234614 3.234613 -0.469227 0.000000
36 Cu 1 5.412942 5.412942 0.174116 -0.000001
37 O 2 3.235849 3.235848 -0.471696 0.000001
38 Cu 1 5.413196 5.413196 0.173608 -0.000000
39 Cu 1 5.413149 5.413149 0.173702 -0.000000
40 Cu 1 5.412698 5.412698 0.174604 -0.000000
41 O 2 3.242279 3.242278 -0.484557 0.000001
42 Cu 1 5.292953 5.292953 0.414095 -0.000000
43 Cu 1 5.383030 5.383031 0.233939 -0.000000
44 Cu 1 5.386114 5.386113 0.227774 0.000001
45 Cu 1 5.383804 5.383805 0.232391 -0.000001
46 O 2 3.235983 3.235983 -0.471966 -0.000000
47 Cu 1 5.371057 5.371057 0.257886 -0.000000
48 O 2 3.239813 3.239813 -0.479627 0.000000
49 Cu 1 5.412715 5.412716 0.174569 -0.000000
50 Cu 1 5.412541 5.412541 0.174918 -0.000000
51 O 2 3.242284 3.242283 -0.484567 0.000001
52 Cu 1 5.292971 5.292970 0.414059 0.000001
53 Cu 1 5.381733 5.381734 0.236533 -0.000000
54 Cu 1 5.384666 5.384666 0.230669 0.000000
55 Cu 1 5.383897 5.383896 0.232207 0.000001
56 O 2 3.236996 3.236996 -0.473992 -0.000001
57 Cu 1 5.374567 5.374568 0.250865 -0.000000
58 O 2 3.240522 3.240522 -0.481045 -0.000000
59 O 2 3.236971 3.236971 -0.473942 0.000000
60 Cu 1 5.413044 5.413043 0.173913 0.000000
61 Cu 1 5.412807 5.412807 0.174385 0.000000
62 Cu 1 5.412502 5.412502 0.174995 -0.000000
63 O 2 3.242309 3.242309 -0.484618 0.000000
64 Cu 1 5.372328 5.372328 0.255344 -0.000000
65 O 2 3.240070 3.240070 -0.480140 -0.000000
66 O 2 3.236647 3.236647 -0.473293 0.000000
67 Cu 1 5.412830 5.412830 0.174339 -0.000000
68 Cu 1 5.292610 5.292609 0.414781 0.000000
69 Cu 1 5.383160 5.383161 0.233680 -0.000001
70 Cu 1 5.385752 5.385752 0.228497 0.000000
71 Cu 1 5.384310 5.384310 0.231380 -0.000000
72 O 2 3.236717 3.236717 -0.473434 -0.000000
73 Cu 1 5.385113 5.385113 0.229774 0.000000
74 Cu 1 5.373128 5.373128 0.253744 -0.000001
75 O 2 3.240230 3.240230 -0.480460 0.000000
76 O 2 3.235888 3.235888 -0.471777 -0.000000
77 Cu 1 5.374111 5.374111 0.251779 0.000000
78 O 2 3.240389 3.240389 -0.480778 -0.000000
79 O 2 3.235233 3.235234 -0.470467 -0.000000
80 Cu 1 5.383283 5.383282 0.233435 0.000000
81 O 2 3.236727 3.236727 -0.473455 -0.000000
82 Cu 1 5.382883 5.382884 0.234233 -0.000000
83 Cu 1 5.372664 5.372664 0.254672 0.000000
84 O 2 3.240317 3.240317 -0.480634 -0.000000
85 Cu 1 5.292943 5.292943 0.414115 -0.000000
86 Cu 1 5.385691 5.385690 0.228619 0.000000
87 Cu 1 5.383551 5.383552 0.232897 -0.000001
88 O 2 3.235915 3.235915 -0.471830 -0.000000
89 Cu 1 5.412819 5.412820 0.174361 -0.000000
90 Cu 1 5.412779 5.412779 0.174442 -0.000000
91 Cu 1 5.412631 5.412631 0.174738 -0.000000
92 O 2 3.242335 3.242334 -0.484669 0.000001
93 Cu 1 5.412980 5.412981 0.174039 -0.000000
94 Cu 1 5.412836 5.412837 0.174327 -0.000001
95 O 2 3.242279 3.242278 -0.484557 0.000001
96 Cu 1 5.413332 5.413333 0.173336 -0.000001
97 Cu 1 5.413051 5.413051 0.173898 -0.000001
98 Cu 1 5.412802 5.412803 0.174396 -0.000001
99 O 2 3.242235 3.242233 -0.484467 0.000002
100 Cu 1 5.292753 5.292753 0.414493 -0.000000
101 Cu 1 5.385356 5.385356 0.229288 0.000000
102 Cu 1 5.385776 5.385776 0.228448 -0.000000
103 O 2 3.235539 3.235540 -0.471079 -0.000000
104 Cu 1 5.412914 5.412914 0.174172 -0.000000
105 Cu 1 5.292527 5.292527 0.414945 0.000000
106 Cu 1 5.387887 5.387886 0.224228 0.000001
107 Cu 1 5.383761 5.383761 0.232478 -0.000000
108 O 2 3.236264 3.236265 -0.472529 -0.000001
109 Cu 1 5.388524 5.388524 0.222952 -0.000000
110 Cu 1 5.387471 5.387473 0.225056 -0.000001
111 Cu 1 5.388145 5.388145 0.223710 -0.000000
112 O 2 3.229763 3.229763 -0.459526 0.000001
113 Cu 1 5.384857 5.384857 0.230286 -0.000000
114 Cu 1 5.410705 5.410706 0.178589 -0.000001
115 Cu 1 5.396715 5.396716 0.206569 -0.000001
116 Cu 1 5.399273 5.399274 0.201453 -0.000001
117 O 2 3.248483 3.248483 -0.496966 0.000000
118 Cu 1 5.283599 5.283598 0.432803 0.000000
119 O 2 3.233041 3.233042 -0.466083 -0.000000
120 Cu 1 5.392532 5.392533 0.214935 -0.000000
121 Cu 1 5.279837 5.279836 0.440327 0.000000
122 O 2 3.233322 3.233321 -0.466643 0.000000
123 Cu 1 5.387745 5.387744 0.224511 0.000000
124 Cu 1 5.387527 5.387527 0.224946 -0.000000
125 Cu 1 5.398111 5.398111 0.203778 -0.000000
126 O 2 3.226488 3.226488 -0.452976 0.000000
127 Cu 1 5.388505 5.388506 0.222989 -0.000000
128 Cu 1 5.412217 5.412218 0.175565 -0.000001
129 Cu 1 5.394961 5.394961 0.210078 -0.000001
130 O 2 3.250842 3.250841 -0.501683 0.000001
131 Cu 1 5.382322 5.382322 0.235356 0.000001
132 Cu 1 5.383320 5.383320 0.233361 0.000000
133 Cu 1 5.399389 5.399389 0.201222 -0.000000
134 O 2 3.228092 3.228091 -0.456183 0.000000
135 Cu 1 5.388247 5.388247 0.223506 -0.000000
136 Cu 1 5.409347 5.409346 0.181307 0.000001
137 Cu 1 5.403192 5.403193 0.193615 -0.000000
138 Cu 1 5.408134 5.408135 0.183731 -0.000001
139 O 2 3.245630 3.245629 -0.491259 0.000001
140 Cu 1 5.286198 5.286198 0.427604 0.000001
141 O 2 3.232011 3.232011 -0.464021 0.000000
142 Cu 1 5.390970 5.390969 0.218061 0.000001
143 Cu 1 5.413779 5.413780 0.172441 -0.000000
144 Cu 1 5.404724 5.404724 0.190551 0.000000
145 Cu 1 5.398638 5.398638 0.202724 0.000000
146 O 2 3.244294 3.244295 -0.488589 -0.000001
147 Cu 1 5.281554 5.281555 0.436892 -0.000001
148 O 2 3.231974 3.231973 -0.463947 0.000001
149 O 2 3.231167 3.231167 -0.462334 -0.000000
150 Cu 1 5.385890 5.385891 0.228220 -0.000001
151 Cu 1 5.385639 5.385639 0.228722 0.000000
152 Cu 1 5.394657 5.394656 0.210687 0.000001
153 O 2 3.230029 3.230029 -0.460058 -0.000000
154 Cu 1 5.280463 5.280462 0.439075 0.000000
155 O 2 3.234963 3.234961 -0.469924 0.000001
156 O 2 3.235266 3.235265 -0.470531 0.000001
157 Cu 1 5.396540 5.396540 0.206920 0.000000
158 Cu 1 5.388603 5.388602 0.222795 0.000000
159 Cu 1 5.383558 5.383558 0.232883 0.000000
160 Cu 1 5.395174 5.395173 0.209653 0.000000
161 O 2 3.226325 3.226325 -0.452650 0.000000
162 Cu 1 5.384060 5.384061 0.231879 -0.000001
163 Cu 1 5.407086 5.407086 0.185829 -0.000000
164 Cu 1 5.399447 5.399448 0.201106 -0.000001
165 O 2 3.249416 3.249415 -0.498831 0.000001
166 Cu 1 5.380925 5.380924 0.238151 0.000001
167 Cu 1 5.392559 5.392560 0.214881 -0.000000
168 Cu 1 5.392223 5.392222 0.215555 0.000002
169 O 2 3.228002 3.228003 -0.456006 -0.000001
170 Cu 1 5.385026 5.385026 0.229948 0.000000
171 Cu 1 5.408103 5.408103 0.183794 0.000000
172 Cu 1 5.393794 5.393794 0.212412 0.000001
173 Cu 1 5.408676 5.408677 0.182647 -0.000001
174 O 2 3.248792 3.248793 -0.497584 -0.000001
175 Cu 1 5.284919 5.284919 0.430163 0.000000
176 O 2 3.232497 3.232497 -0.464994 0.000001
177 O 2 3.234598 3.234597 -0.469194 0.000001
178 Cu 1 5.284906 5.284906 0.430188 0.000000
179 O 2 3.235339 3.235338 -0.470678 0.000001
180 O 2 3.232648 3.232647 -0.465296 0.000001
181 Cu 1 5.387423 5.387422 0.225155 0.000000
182 O 2 3.228966 3.228966 -0.457932 -0.000000
183 Cu 1 5.384331 5.384331 0.231338 0.000000
184 Cu 1 5.413158 5.413158 0.173684 -0.000000
185 Cu 1 5.392106 5.392106 0.215787 0.000000
186 Cu 1 5.401393 5.401395 0.197212 -0.000002
187 O 2 3.248270 3.248269 -0.496539 0.000001
188 O 2 3.233238 3.233239 -0.466477 -0.000001
189 Cu 1 5.399182 5.399183 0.201636 -0.000001
190 Cu 1 5.282999 5.282999 0.434001 0.000000
191 O 2 3.232290 3.232290 -0.464581 -0.000000
192 Cu 1 5.386547 5.386547 0.226907 -0.000000
193 O 2 3.227743 3.227742 -0.455485 0.000000
194 Cu 1 5.385222 5.385220 0.229558 0.000002
195 Cu 1 5.413183 5.413182 0.173636 0.000001
196 Cu 1 5.400102 5.400103 0.199794 -0.000001
197 O 2 3.247164 3.247164 -0.494328 -0.000000
198 Cu 1 5.387366 5.387366 0.225268 0.000000
199 Cu 1 5.397963 5.397963 0.204075 0.000000
200 Cu 1 5.396496 5.396496 0.207008 -0.000000
201 Cu 1 5.407707 5.407707 0.184586 0.000000
202 O 2 3.249939 3.249940 -0.499879 -0.000000
203 Cu 1 5.285943 5.285942 0.428115 0.000001
204 O 2 3.232197 3.232196 -0.464392 0.000001
205 O 2 3.232503 3.232505 -0.465008 -0.000002
206 Cu 1 5.388535 5.388536 0.222929 -0.000001
207 O 2 3.228261 3.228261 -0.456522 0.000000
208 Cu 1 5.385750 5.385751 0.228499 -0.000001
209 Cu 1 5.390786 5.390785 0.218429 0.000002
210 Cu 1 5.385926 5.385926 0.228148 -0.000000
211 Cu 1 5.392425 5.392425 0.215151 0.000000
212 Cu 1 5.385330 5.385329 0.229342 0.000001
213 Cu 1 5.393316 5.393315 0.213370 0.000001
214 O 2 3.231907 3.231910 -0.463816 -0.000003
215 O 2 3.234651 3.234648 -0.469299 0.000003
216 O 2 3.232690 3.232691 -0.465381 -0.000001
# Total charge and spin 1008.000000 1008.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.691 5.691 -0.000 -0.382
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.628 2.628 0.000 0.745
4 Cu 1 11.000 5.714 5.714 -0.000 -0.429
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.428
7 O 2 6.000 2.735 2.735 0.000 0.529
8 Cu 1 11.000 5.499 5.499 -0.000 0.002
9 Cu 1 11.000 5.690 5.690 -0.000 -0.380
10 Cu 1 11.000 5.689 5.689 -0.000 -0.379
11 Cu 1 11.000 5.690 5.690 -0.000 -0.381
12 O 2 6.000 2.621 2.621 -0.000 0.758
13 Cu 1 11.000 5.714 5.714 -0.000 -0.428
14 Cu 1 11.000 5.714 5.714 -0.000 -0.428
15 O 2 6.000 2.735 2.735 0.000 0.529
16 Cu 1 11.000 5.714 5.714 -0.000 -0.429
17 Cu 1 11.000 5.714 5.714 -0.000 -0.428
18 Cu 1 11.000 5.714 5.714 -0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.529
20 Cu 1 11.000 5.499 5.499 -0.000 0.002
21 Cu 1 11.000 5.690 5.690 -0.000 -0.380
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.691 5.691 0.000 -0.381
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.689 5.689 -0.000 -0.379
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.627 2.627 0.000 0.746
28 Cu 1 11.000 5.499 5.499 -0.000 0.002
29 Cu 1 11.000 5.691 5.691 -0.000 -0.381
30 Cu 1 11.000 5.690 5.690 0.000 -0.381
31 Cu 1 11.000 5.690 5.690 -0.000 -0.380
32 O 2 6.000 2.621 2.621 -0.000 0.758
33 Cu 1 11.000 5.691 5.691 -0.000 -0.382
34 O 2 6.000 2.620 2.620 0.000 0.760
35 O 2 6.000 2.627 2.627 0.000 0.747
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.625 2.625 0.000 0.749
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.429
40 Cu 1 11.000 5.714 5.714 -0.000 -0.428
41 O 2 6.000 2.735 2.735 0.000 0.529
42 Cu 1 11.000 5.499 5.499 -0.000 0.002
43 Cu 1 11.000 5.691 5.691 -0.000 -0.381
44 Cu 1 11.000 5.689 5.689 0.000 -0.378
45 Cu 1 11.000 5.691 5.691 -0.000 -0.381
46 O 2 6.000 2.621 2.621 -0.000 0.758
47 Cu 1 11.000 5.690 5.690 -0.000 -0.380
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.428
50 Cu 1 11.000 5.714 5.714 -0.000 -0.428
51 O 2 6.000 2.735 2.735 0.000 0.529
52 Cu 1 11.000 5.499 5.499 0.000 0.002
53 Cu 1 11.000 5.690 5.690 -0.000 -0.381
54 Cu 1 11.000 5.690 5.690 -0.000 -0.380
55 Cu 1 11.000 5.691 5.691 0.000 -0.381
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.695 5.695 -0.000 -0.390
58 O 2 6.000 2.620 2.620 -0.000 0.759
59 O 2 6.000 2.627 2.627 0.000 0.746
60 Cu 1 11.000 5.714 5.714 -0.000 -0.428
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.529
64 Cu 1 11.000 5.691 5.691 -0.000 -0.383
65 O 2 6.000 2.620 2.620 -0.000 0.760
66 O 2 6.000 2.628 2.628 0.000 0.744
67 Cu 1 11.000 5.714 5.714 -0.000 -0.428
68 Cu 1 11.000 5.499 5.499 0.000 0.002
69 Cu 1 11.000 5.690 5.690 -0.000 -0.380
70 Cu 1 11.000 5.690 5.690 -0.000 -0.381
71 Cu 1 11.000 5.690 5.690 -0.000 -0.381
72 O 2 6.000 2.621 2.621 -0.000 0.758
73 Cu 1 11.000 5.690 5.690 0.000 -0.379
74 Cu 1 11.000 5.694 5.694 -0.000 -0.388
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.627 2.627 0.000 0.747
77 Cu 1 11.000 5.693 5.693 0.000 -0.386
78 O 2 6.000 2.620 2.620 -0.000 0.759
79 O 2 6.000 2.627 2.627 -0.000 0.745
80 Cu 1 11.000 5.690 5.690 0.000 -0.380
81 O 2 6.000 2.627 2.627 -0.000 0.746
82 Cu 1 11.000 5.691 5.691 -0.000 -0.382
83 Cu 1 11.000 5.691 5.691 0.000 -0.381
84 O 2 6.000 2.620 2.620 -0.000 0.759
85 Cu 1 11.000 5.499 5.499 -0.000 0.002
86 Cu 1 11.000 5.690 5.690 -0.000 -0.380
87 Cu 1 11.000 5.690 5.690 -0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.758
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.714 5.714 -0.000 -0.428
91 Cu 1 11.000 5.714 5.714 -0.000 -0.428
92 O 2 6.000 2.735 2.735 0.000 0.529
93 Cu 1 11.000 5.714 5.714 -0.000 -0.429
94 Cu 1 11.000 5.714 5.714 -0.000 -0.428
95 O 2 6.000 2.735 2.735 0.000 0.529
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.529
100 Cu 1 11.000 5.499 5.499 -0.000 0.002
101 Cu 1 11.000 5.690 5.690 -0.000 -0.380
102 Cu 1 11.000 5.690 5.690 -0.000 -0.380
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.428
105 Cu 1 11.000 5.499 5.499 -0.000 0.002
106 Cu 1 11.000 5.690 5.690 -0.000 -0.380
107 Cu 1 11.000 5.691 5.691 -0.000 -0.382
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.672 5.672 -0.000 -0.345
110 Cu 1 11.000 5.678 5.678 -0.000 -0.356
111 Cu 1 11.000 5.677 5.677 0.000 -0.353
112 O 2 6.000 2.638 2.638 0.000 0.724
113 Cu 1 11.000 5.668 5.668 -0.000 -0.336
114 Cu 1 11.000 5.696 5.696 -0.000 -0.391
115 Cu 1 11.000 5.690 5.690 -0.000 -0.380
116 Cu 1 11.000 5.696 5.696 -0.000 -0.393
117 O 2 6.000 2.646 2.646 0.000 0.708
118 Cu 1 11.000 5.522 5.522 -0.000 -0.044
119 O 2 6.000 2.655 2.655 0.000 0.690
120 Cu 1 11.000 5.688 5.688 0.000 -0.376
121 Cu 1 11.000 5.522 5.522 -0.000 -0.043
122 O 2 6.000 2.659 2.659 0.000 0.682
123 Cu 1 11.000 5.673 5.673 -0.000 -0.346
124 Cu 1 11.000 5.677 5.677 -0.000 -0.354
125 Cu 1 11.000 5.688 5.688 -0.000 -0.376
126 O 2 6.000 2.633 2.633 0.000 0.733
127 Cu 1 11.000 5.670 5.670 0.000 -0.340
128 Cu 1 11.000 5.696 5.696 0.000 -0.392
129 Cu 1 11.000 5.704 5.704 0.000 -0.408
130 O 2 6.000 2.650 2.650 0.000 0.699
131 Cu 1 11.000 5.672 5.672 0.000 -0.344
132 Cu 1 11.000 5.674 5.674 -0.000 -0.348
133 Cu 1 11.000 5.689 5.689 0.000 -0.378
134 O 2 6.000 2.630 2.630 0.000 0.741
135 Cu 1 11.000 5.669 5.669 -0.000 -0.338
136 Cu 1 11.000 5.688 5.688 0.000 -0.376
137 Cu 1 11.000 5.693 5.693 0.000 -0.387
138 Cu 1 11.000 5.702 5.702 -0.000 -0.405
139 O 2 6.000 2.645 2.645 0.000 0.709
140 Cu 1 11.000 5.515 5.515 0.000 -0.030
141 O 2 6.000 2.654 2.654 0.000 0.692
142 Cu 1 11.000 5.673 5.673 -0.000 -0.346
143 Cu 1 11.000 5.700 5.700 -0.000 -0.400
144 Cu 1 11.000 5.693 5.693 0.000 -0.385
145 Cu 1 11.000 5.704 5.704 0.000 -0.408
146 O 2 6.000 2.642 2.642 -0.000 0.715
147 Cu 1 11.000 5.508 5.508 -0.000 -0.016
148 O 2 6.000 2.658 2.658 0.000 0.684
149 O 2 6.000 2.752 2.752 -0.000 0.497
150 Cu 1 11.000 5.672 5.672 -0.000 -0.344
151 Cu 1 11.000 5.676 5.676 -0.000 -0.353
152 Cu 1 11.000 5.678 5.678 0.000 -0.357
153 O 2 6.000 2.640 2.640 -0.000 0.721
154 Cu 1 11.000 5.522 5.522 -0.000 -0.044
155 O 2 6.000 2.666 2.666 0.000 0.668
156 O 2 6.000 2.750 2.750 0.000 0.499
157 Cu 1 11.000 5.687 5.687 0.000 -0.375
158 Cu 1 11.000 5.680 5.680 0.000 -0.360
159 Cu 1 11.000 5.674 5.674 -0.000 -0.348
160 Cu 1 11.000 5.689 5.689 0.000 -0.377
161 O 2 6.000 2.626 2.626 0.000 0.748
162 Cu 1 11.000 5.668 5.668 -0.000 -0.336
163 Cu 1 11.000 5.696 5.696 0.000 -0.392
164 Cu 1 11.000 5.697 5.697 -0.000 -0.394
165 O 2 6.000 2.645 2.645 0.000 0.710
166 Cu 1 11.000 5.663 5.663 -0.000 -0.327
167 Cu 1 11.000 5.682 5.682 -0.000 -0.365
168 Cu 1 11.000 5.677 5.677 0.000 -0.353
169 O 2 6.000 2.634 2.634 -0.000 0.732
170 Cu 1 11.000 5.668 5.668 0.000 -0.336
171 Cu 1 11.000 5.688 5.688 0.000 -0.377
172 Cu 1 11.000 5.693 5.693 0.000 -0.386
173 Cu 1 11.000 5.703 5.703 -0.000 -0.406
174 O 2 6.000 2.651 2.651 -0.000 0.698
175 Cu 1 11.000 5.522 5.522 -0.000 -0.044
176 O 2 6.000 2.648 2.648 0.000 0.703
177 O 2 6.000 2.752 2.752 -0.000 0.495
178 Cu 1 11.000 5.527 5.527 -0.000 -0.054
179 O 2 6.000 2.664 2.664 0.000 0.672
180 O 2 6.000 2.751 2.751 0.000 0.498
181 Cu 1 11.000 5.675 5.675 -0.000 -0.350
182 O 2 6.000 2.633 2.633 -0.000 0.734
183 Cu 1 11.000 5.667 5.667 0.000 -0.335
184 Cu 1 11.000 5.691 5.691 0.000 -0.382
185 Cu 1 11.000 5.684 5.684 0.000 -0.369
186 Cu 1 11.000 5.698 5.698 -0.000 -0.397
187 O 2 6.000 2.641 2.641 0.000 0.717
188 O 2 6.000 2.755 2.755 -0.000 0.490
189 Cu 1 11.000 5.695 5.695 -0.000 -0.391
190 Cu 1 11.000 5.509 5.509 -0.000 -0.019
191 O 2 6.000 2.653 2.653 -0.000 0.694
192 Cu 1 11.000 5.671 5.671 -0.000 -0.341
193 O 2 6.000 2.632 2.632 0.000 0.737
194 Cu 1 11.000 5.669 5.669 -0.000 -0.337
195 Cu 1 11.000 5.697 5.697 0.000 -0.395
196 Cu 1 11.000 5.702 5.702 0.000 -0.405
197 O 2 6.000 2.648 2.648 -0.000 0.705
198 Cu 1 11.000 5.669 5.669 -0.000 -0.339
199 Cu 1 11.000 5.685 5.685 0.000 -0.370
200 Cu 1 11.000 5.684 5.684 0.000 -0.368
201 Cu 1 11.000 5.703 5.703 0.000 -0.405
202 O 2 6.000 2.653 2.653 -0.000 0.694
203 Cu 1 11.000 5.526 5.526 0.000 -0.052
204 O 2 6.000 2.654 2.654 0.000 0.691
205 O 2 6.000 2.747 2.747 -0.000 0.506
206 Cu 1 11.000 5.674 5.674 -0.000 -0.348
207 O 2 6.000 2.631 2.631 0.000 0.737
208 Cu 1 11.000 5.675 5.675 -0.000 -0.350
209 Cu 1 11.000 5.678 5.678 0.000 -0.356
210 Cu 1 11.000 5.679 5.679 -0.000 -0.357
211 Cu 1 11.000 5.682 5.682 0.000 -0.365
212 Cu 1 11.000 5.675 5.675 0.000 -0.351
213 Cu 1 11.000 5.678 5.678 0.000 -0.356
214 O 2 6.000 2.754 2.754 -0.000 0.491
215 O 2 6.000 2.752 2.752 0.000 0.496
216 O 2 6.000 2.746 2.746 -0.000 0.507
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.733
118 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.735
121 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.736
140 2 0.009 0.009 0.009 0.010 0.010 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.945 0.945 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.722
144 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.947 0.947 0.947 0.947 0.947 4.736
147 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.735
154 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.947 0.947 0.947 0.947 0.947 4.733
164 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.735
175 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.734
178 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.719
185 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.732
186 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.738
190 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.725
199 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.735
203 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.733
118 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.735
121 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.736
140 2 0.009 0.009 0.009 0.010 0.010 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.945 0.945 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.722
144 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.947 0.947 0.947 0.947 0.947 4.736
147 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.735
154 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.947 0.947 0.947 0.947 0.947 4.733
164 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.735
175 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.734
178 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.725
184 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.719
185 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.732
186 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.948 0.948 0.948 0.948 0.948 4.738
190 2 0.009 0.009 0.009 0.009 0.009 0.045
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.725
199 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.735
203 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.585976697175283
-------- Informations at step = 13 ------------
Optimization Method = BFGS
Total Energy = -8065.5859766972
Real energy change = 0.0221735050
Predicted change in energy = -0.0028358902
Scaling factor = 0.0000000000
Step size = 0.1593296558
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 302.824
Convergence check :
Max. step size = 0.1593296558
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0214376905
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0105290845
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0018404773
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 14
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.7 0.02357803 -8065.5229664827 -8.07E+03
2 Broy./Diag. 0.10E+00 10.7 0.00211033 -8065.2718645144 2.51E-01
3 Broy./Diag. 0.10E+00 10.7 0.00787296 -8065.4279663021 -1.56E-01
4 Broy./Diag. 0.10E+00 11.0 0.00109411 -8065.6346417970 -2.07E-01
5 Broy./Diag. 0.10E+00 11.0 0.00193884 -8065.6290162489 5.63E-03
6 Broy./Diag. 0.10E+00 10.6 0.00039273 -8065.6143236557 1.47E-02
7 Broy./Diag. 0.10E+00 11.1 0.00057398 -8065.5906983305 2.36E-02
8 Broy./Diag. 0.10E+00 10.7 0.00035057 -8065.5730307937 1.77E-02
9 Broy./Diag. 0.10E+00 10.8 0.00024007 -8065.5808327043 -7.80E-03
10 Broy./Diag. 0.10E+00 10.6 0.00015220 -8065.5855108915 -4.68E-03
11 Broy./Diag. 0.10E+00 10.8 0.00006250 -8065.5830303505 2.48E-03
12 Broy./Diag. 0.10E+00 10.7 0.00008113 -8065.5815492735 1.48E-03
13 Broy./Diag. 0.10E+00 11.3 0.00001755 -8065.5783403857 3.21E-03
14 Broy./Diag. 0.10E+00 10.9 0.00004858 -8065.5787168789 -3.76E-04
15 Broy./Diag. 0.10E+00 10.8 0.00000809 -8065.5801751319 -1.46E-03
16 Broy./Diag. 0.10E+00 11.3 0.00003626 -8065.5788628016 1.31E-03
17 Broy./Diag. 0.10E+00 11.1 0.00000331 -8065.5760019763 2.86E-03
18 Broy./Diag. 0.10E+00 11.0 0.00001775 -8065.5762700303 -2.68E-04
19 Broy./Diag. 0.10E+00 11.0 0.00000441 -8065.5768580177 -5.88E-04
20 Broy./Diag. 0.10E+00 11.3 0.00001186 -8065.5771541717 -2.96E-04
21 Broy./Diag. 0.10E+00 11.1 0.00000736 -8065.5770505036 1.04E-04
22 Broy./Diag. 0.10E+00 11.9 0.00000761 -8065.5761927481 8.58E-04
23 Broy./Diag. 0.10E+00 11.4 0.00000560 -8065.5756276110 5.65E-04
24 Broy./Diag. 0.10E+00 11.9 0.00000256 -8065.5756202722 7.34E-06
25 Broy./Diag. 0.10E+00 11.9 0.00000367 -8065.5758896951 -2.69E-04
26 Broy./Diag. 0.10E+00 12.0 0.00000140 -8065.5763117555 -4.22E-04
27 Broy./Diag. 0.10E+00 12.5 0.00000337 -8065.5762573988 5.44E-05
28 Broy./Diag. 0.10E+00 12.1 0.00000102 -8065.5759344729 3.23E-04
29 Broy./Diag. 0.10E+00 12.2 0.00000188 -8065.5758659614 6.85E-05
30 Broy./Diag. 0.10E+00 11.8 0.00000030 -8065.5758844875 -1.85E-05
*** SCF run converged in 30 steps ***
Electronic density on regular grids: -2015.9997263279 0.0002736721
Core density on regular grids: 2015.9999819738 -0.0000180262
Total charge density on r-space grids: 0.0002556459
Total charge density g-space grids: 0.0002556459
Overlap energy of the core charge distribution: 0.00001553914747
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.76777460243375
Hartree energy: 1542.61239664075583
Exchange-correlation energy: -1374.74972018509834
Dispersion energy: -1.53333232781001
DFT+U energy: 11.21323407822032
Total energy: -8065.57588448754086
Integrated absolute spin density : 0.0002285003
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.371192 5.371192 0.257615 -0.000000
2 O 2 3.239827 3.239827 -0.479655 0.000000
3 O 2 3.236994 3.236994 -0.473988 0.000001
4 Cu 1 5.413434 5.413434 0.173131 -0.000000
5 Cu 1 5.412725 5.412726 0.174548 -0.000001
6 Cu 1 5.412814 5.412814 0.174372 -0.000000
7 O 2 3.242203 3.242201 -0.484404 0.000002
8 Cu 1 5.292727 5.292727 0.414546 0.000000
9 Cu 1 5.384134 5.384135 0.231731 -0.000000
10 Cu 1 5.386213 5.386214 0.227573 -0.000001
11 Cu 1 5.384005 5.384005 0.231990 0.000000
12 O 2 3.236414 3.236414 -0.472828 -0.000000
13 Cu 1 5.413014 5.413015 0.173970 -0.000001
14 Cu 1 5.412525 5.412525 0.174950 -0.000001
15 O 2 3.242240 3.242238 -0.484478 0.000002
16 Cu 1 5.412828 5.412829 0.174343 -0.000001
17 Cu 1 5.412661 5.412661 0.174678 -0.000000
18 Cu 1 5.412621 5.412622 0.174757 -0.000000
19 O 2 3.242343 3.242342 -0.484685 0.000001
20 Cu 1 5.293033 5.293033 0.413934 -0.000000
21 Cu 1 5.383234 5.383234 0.233531 -0.000000
22 Cu 1 5.384225 5.384225 0.231551 0.000000
23 Cu 1 5.384688 5.384688 0.230623 -0.000000
24 O 2 3.235515 3.235516 -0.471031 -0.000000
25 Cu 1 5.371365 5.371365 0.257269 -0.000000
26 O 2 3.239722 3.239722 -0.479444 -0.000000
27 O 2 3.237248 3.237247 -0.474495 0.000001
28 Cu 1 5.292547 5.292546 0.414907 0.000000
29 Cu 1 5.383314 5.383313 0.233373 0.000000
30 Cu 1 5.386864 5.386864 0.226272 -0.000000
31 Cu 1 5.385635 5.385635 0.228730 -0.000000
32 O 2 3.236251 3.236252 -0.472502 -0.000001
33 Cu 1 5.373946 5.373946 0.252108 -0.000000
34 O 2 3.240500 3.240500 -0.481001 0.000000
35 O 2 3.234545 3.234544 -0.469089 0.000001
36 Cu 1 5.412959 5.412960 0.174081 -0.000000
37 O 2 3.235883 3.235881 -0.471764 0.000002
38 Cu 1 5.413215 5.413216 0.173569 -0.000001
39 Cu 1 5.413185 5.413185 0.173630 0.000000
40 Cu 1 5.412679 5.412680 0.174642 -0.000001
41 O 2 3.242264 3.242261 -0.484525 0.000003
42 Cu 1 5.292955 5.292955 0.414089 -0.000000
43 Cu 1 5.383014 5.383014 0.233972 0.000000
44 Cu 1 5.386214 5.386214 0.227571 0.000000
45 Cu 1 5.383974 5.383974 0.232052 0.000000
46 O 2 3.235941 3.235942 -0.471883 -0.000001
47 Cu 1 5.370752 5.370752 0.258496 0.000000
48 O 2 3.239766 3.239766 -0.479531 0.000000
49 Cu 1 5.412707 5.412707 0.174586 0.000000
50 Cu 1 5.412556 5.412556 0.174888 0.000000
51 O 2 3.242260 3.242260 -0.484520 -0.000000
52 Cu 1 5.292891 5.292891 0.414217 -0.000000
53 Cu 1 5.381859 5.381859 0.236282 0.000000
54 Cu 1 5.384767 5.384767 0.230467 0.000000
55 Cu 1 5.384019 5.384018 0.231963 0.000001
56 O 2 3.236974 3.236974 -0.473947 -0.000000
57 Cu 1 5.374856 5.374856 0.250287 -0.000000
58 O 2 3.240565 3.240566 -0.481131 -0.000000
59 O 2 3.237162 3.237163 -0.474325 -0.000000
60 Cu 1 5.413060 5.413061 0.173879 -0.000001
61 Cu 1 5.412822 5.412823 0.174355 -0.000001
62 Cu 1 5.412473 5.412474 0.175053 -0.000000
63 O 2 3.242297 3.242296 -0.484592 0.000001
64 Cu 1 5.372086 5.372086 0.255828 -0.000000
65 O 2 3.240025 3.240025 -0.480050 0.000000
66 O 2 3.236677 3.236676 -0.473353 0.000000
67 Cu 1 5.412820 5.412821 0.174360 -0.000001
68 Cu 1 5.292568 5.292568 0.414865 -0.000000
69 Cu 1 5.383433 5.383433 0.233134 -0.000000
70 Cu 1 5.385954 5.385954 0.228092 0.000000
71 Cu 1 5.384451 5.384451 0.231098 0.000001
72 O 2 3.236681 3.236682 -0.473363 -0.000001
73 Cu 1 5.385396 5.385396 0.229208 -0.000000
74 Cu 1 5.372966 5.372966 0.254068 0.000000
75 O 2 3.240196 3.240195 -0.480391 0.000000
76 O 2 3.236023 3.236023 -0.472046 0.000000
77 Cu 1 5.374184 5.374184 0.251633 0.000000
78 O 2 3.240374 3.240374 -0.480747 -0.000000
79 O 2 3.235270 3.235270 -0.470539 0.000000
80 Cu 1 5.383396 5.383396 0.233208 -0.000000
81 O 2 3.236791 3.236791 -0.473582 0.000000
82 Cu 1 5.382965 5.382965 0.234070 -0.000000
83 Cu 1 5.372758 5.372758 0.254484 0.000000
84 O 2 3.240332 3.240332 -0.480665 -0.000000
85 Cu 1 5.292881 5.292881 0.414238 -0.000000
86 Cu 1 5.385902 5.385902 0.228196 -0.000001
87 Cu 1 5.383681 5.383682 0.232637 -0.000000
88 O 2 3.235831 3.235831 -0.471662 0.000000
89 Cu 1 5.412827 5.412828 0.174345 -0.000000
90 Cu 1 5.412782 5.412782 0.174436 -0.000001
91 Cu 1 5.412653 5.412654 0.174693 -0.000001
92 O 2 3.242320 3.242319 -0.484639 0.000001
93 Cu 1 5.412984 5.412984 0.174032 -0.000000
94 Cu 1 5.412826 5.412826 0.174348 -0.000001
95 O 2 3.242269 3.242267 -0.484536 0.000002
96 Cu 1 5.413354 5.413354 0.173293 0.000000
97 Cu 1 5.413067 5.413067 0.173867 -0.000000
98 Cu 1 5.412770 5.412770 0.174461 -0.000000
99 O 2 3.242205 3.242204 -0.484408 0.000001
100 Cu 1 5.292765 5.292765 0.414471 0.000000
101 Cu 1 5.385421 5.385421 0.229158 -0.000000
102 Cu 1 5.386011 5.386012 0.227977 -0.000000
103 O 2 3.235464 3.235465 -0.470929 -0.000000
104 Cu 1 5.412880 5.412881 0.174238 -0.000001
105 Cu 1 5.292498 5.292498 0.415003 0.000000
106 Cu 1 5.388092 5.388093 0.223815 -0.000000
107 Cu 1 5.383775 5.383775 0.232450 0.000000
108 O 2 3.236234 3.236234 -0.472468 -0.000000
109 Cu 1 5.388551 5.388551 0.222899 -0.000000
110 Cu 1 5.388011 5.388011 0.223978 -0.000001
111 Cu 1 5.387695 5.387694 0.224611 0.000000
112 O 2 3.230019 3.230019 -0.460038 -0.000000
113 Cu 1 5.384753 5.384753 0.230494 -0.000000
114 Cu 1 5.410708 5.410708 0.178584 0.000000
115 Cu 1 5.396075 5.396075 0.207850 0.000000
116 Cu 1 5.399288 5.399288 0.201425 0.000000
117 O 2 3.248930 3.248930 -0.497860 -0.000001
118 Cu 1 5.283973 5.283974 0.432053 -0.000001
119 O 2 3.233252 3.233250 -0.466502 0.000002
120 Cu 1 5.391262 5.391262 0.217477 0.000000
121 Cu 1 5.280047 5.280048 0.439905 -0.000001
122 O 2 3.233169 3.233168 -0.466337 0.000001
123 Cu 1 5.387521 5.387521 0.224958 0.000000
124 Cu 1 5.387051 5.387051 0.225898 0.000000
125 Cu 1 5.397954 5.397954 0.204091 0.000000
126 O 2 3.226585 3.226585 -0.453170 -0.000000
127 Cu 1 5.388719 5.388719 0.222562 0.000000
128 Cu 1 5.411821 5.411820 0.176360 0.000001
129 Cu 1 5.395002 5.395002 0.209996 -0.000001
130 O 2 3.250990 3.250990 -0.501980 -0.000001
131 Cu 1 5.382635 5.382636 0.234729 -0.000000
132 Cu 1 5.382683 5.382683 0.234635 0.000000
133 Cu 1 5.398564 5.398564 0.202872 -0.000001
134 O 2 3.228022 3.228021 -0.456043 0.000000
135 Cu 1 5.388392 5.388393 0.223214 -0.000001
136 Cu 1 5.409109 5.409108 0.181783 0.000001
137 Cu 1 5.403094 5.403095 0.193811 -0.000000
138 Cu 1 5.408035 5.408035 0.183930 0.000000
139 O 2 3.246042 3.246041 -0.492083 0.000001
140 Cu 1 5.286759 5.286760 0.426481 -0.000001
141 O 2 3.232163 3.232162 -0.464326 0.000001
142 Cu 1 5.391028 5.391028 0.217944 -0.000000
143 Cu 1 5.413877 5.413877 0.172246 0.000000
144 Cu 1 5.403497 5.403496 0.193007 0.000001
145 Cu 1 5.398846 5.398846 0.202308 0.000000
146 O 2 3.244650 3.244651 -0.489300 -0.000001
147 Cu 1 5.280924 5.280925 0.438151 -0.000001
148 O 2 3.232242 3.232240 -0.464482 0.000001
149 O 2 3.231440 3.231441 -0.462881 -0.000001
150 Cu 1 5.385790 5.385790 0.228421 -0.000000
151 Cu 1 5.385440 5.385440 0.229120 -0.000000
152 Cu 1 5.395365 5.395365 0.209270 0.000000
153 O 2 3.230295 3.230295 -0.460590 -0.000001
154 Cu 1 5.281298 5.281299 0.437402 -0.000001
155 O 2 3.235131 3.235130 -0.470262 0.000001
156 O 2 3.235597 3.235597 -0.471194 0.000000
157 Cu 1 5.394781 5.394780 0.210439 0.000001
158 Cu 1 5.389251 5.389252 0.221497 -0.000001
159 Cu 1 5.383628 5.383629 0.232744 -0.000001
160 Cu 1 5.394835 5.394835 0.210330 -0.000000
161 O 2 3.226530 3.226528 -0.453058 0.000001
162 Cu 1 5.383806 5.383806 0.232388 0.000000
163 Cu 1 5.406662 5.406662 0.186677 0.000000
164 Cu 1 5.399183 5.399183 0.201634 0.000000
165 O 2 3.249677 3.249678 -0.499355 -0.000001
166 Cu 1 5.381432 5.381433 0.237135 -0.000000
167 Cu 1 5.392683 5.392684 0.214633 -0.000001
168 Cu 1 5.391853 5.391853 0.216293 -0.000000
169 O 2 3.228362 3.228361 -0.456723 0.000001
170 Cu 1 5.385434 5.385434 0.229132 0.000000
171 Cu 1 5.406997 5.406996 0.186007 0.000001
172 Cu 1 5.392980 5.392980 0.214040 0.000000
173 Cu 1 5.408744 5.408744 0.182511 0.000000
174 O 2 3.248951 3.248954 -0.497905 -0.000002
175 Cu 1 5.285929 5.285931 0.428140 -0.000001
176 O 2 3.232408 3.232406 -0.464814 0.000002
177 O 2 3.234710 3.234709 -0.469419 0.000001
178 Cu 1 5.285560 5.285561 0.428879 -0.000001
179 O 2 3.235286 3.235284 -0.470570 0.000002
180 O 2 3.232778 3.232778 -0.465555 0.000000
181 Cu 1 5.388006 5.388006 0.223989 -0.000000
182 O 2 3.229444 3.229444 -0.458888 -0.000000
183 Cu 1 5.383898 5.383898 0.232204 -0.000000
184 Cu 1 5.412838 5.412837 0.174325 0.000000
185 Cu 1 5.391068 5.391067 0.217866 0.000001
186 Cu 1 5.400925 5.400925 0.198151 0.000000
187 O 2 3.248303 3.248303 -0.496606 0.000000
188 O 2 3.233321 3.233322 -0.466643 -0.000001
189 Cu 1 5.398379 5.398380 0.203241 -0.000000
190 Cu 1 5.282928 5.282929 0.434143 -0.000001
191 O 2 3.232330 3.232329 -0.464659 0.000002
192 Cu 1 5.386557 5.386557 0.226886 -0.000001
193 O 2 3.228094 3.228093 -0.456187 0.000001
194 Cu 1 5.385192 5.385192 0.229616 -0.000001
195 Cu 1 5.412848 5.412846 0.174306 0.000001
196 Cu 1 5.400515 5.400514 0.198971 0.000001
197 O 2 3.247249 3.247249 -0.494499 0.000000
198 Cu 1 5.387571 5.387571 0.224858 0.000000
199 Cu 1 5.397103 5.397103 0.205794 0.000000
200 Cu 1 5.395771 5.395770 0.208459 0.000001
201 Cu 1 5.407592 5.407591 0.184817 0.000001
202 O 2 3.249915 3.249915 -0.499830 -0.000000
203 Cu 1 5.287113 5.287114 0.425773 -0.000001
204 O 2 3.231589 3.231587 -0.463176 0.000002
205 O 2 3.232827 3.232827 -0.465654 0.000000
206 Cu 1 5.389023 5.389024 0.221953 -0.000001
207 O 2 3.228501 3.228501 -0.457001 0.000000
208 Cu 1 5.385692 5.385693 0.228614 -0.000001
209 Cu 1 5.390508 5.390508 0.218984 0.000001
210 Cu 1 5.385627 5.385628 0.228745 -0.000001
211 Cu 1 5.392572 5.392572 0.214856 -0.000000
212 Cu 1 5.384767 5.384767 0.230467 0.000000
213 Cu 1 5.392858 5.392858 0.214284 -0.000000
214 O 2 3.231892 3.231895 -0.463786 -0.000003
215 O 2 3.234969 3.234968 -0.469937 0.000001
216 O 2 3.233008 3.233011 -0.466018 -0.000003
# Total charge and spin 1008.000000 1008.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.691 5.691 -0.000 -0.381
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.628 2.628 0.000 0.744
4 Cu 1 11.000 5.714 5.714 -0.000 -0.429
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.428
7 O 2 6.000 2.735 2.735 0.000 0.529
8 Cu 1 11.000 5.499 5.499 -0.000 0.002
9 Cu 1 11.000 5.690 5.690 -0.000 -0.380
10 Cu 1 11.000 5.689 5.689 -0.000 -0.379
11 Cu 1 11.000 5.690 5.690 -0.000 -0.381
12 O 2 6.000 2.621 2.621 -0.000 0.758
13 Cu 1 11.000 5.714 5.714 -0.000 -0.428
14 Cu 1 11.000 5.714 5.714 -0.000 -0.428
15 O 2 6.000 2.735 2.735 0.000 0.529
16 Cu 1 11.000 5.714 5.714 -0.000 -0.429
17 Cu 1 11.000 5.714 5.714 -0.000 -0.428
18 Cu 1 11.000 5.714 5.714 -0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.529
20 Cu 1 11.000 5.499 5.499 -0.000 0.002
21 Cu 1 11.000 5.690 5.690 -0.000 -0.380
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.691 5.691 -0.000 -0.381
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.689 5.689 -0.000 -0.379
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.627 2.627 0.000 0.746
28 Cu 1 11.000 5.499 5.499 -0.000 0.002
29 Cu 1 11.000 5.691 5.691 -0.000 -0.381
30 Cu 1 11.000 5.690 5.690 -0.000 -0.381
31 Cu 1 11.000 5.690 5.690 -0.000 -0.380
32 O 2 6.000 2.621 2.621 -0.000 0.758
33 Cu 1 11.000 5.692 5.692 -0.000 -0.383
34 O 2 6.000 2.620 2.620 0.000 0.760
35 O 2 6.000 2.627 2.627 0.000 0.746
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.626 2.626 0.000 0.748
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.429
40 Cu 1 11.000 5.714 5.714 -0.000 -0.428
41 O 2 6.000 2.735 2.735 0.000 0.529
42 Cu 1 11.000 5.499 5.499 -0.000 0.002
43 Cu 1 11.000 5.691 5.691 -0.000 -0.382
44 Cu 1 11.000 5.689 5.689 -0.000 -0.379
45 Cu 1 11.000 5.691 5.691 0.000 -0.381
46 O 2 6.000 2.621 2.621 -0.000 0.758
47 Cu 1 11.000 5.690 5.690 0.000 -0.379
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.428
50 Cu 1 11.000 5.714 5.714 -0.000 -0.428
51 O 2 6.000 2.735 2.735 -0.000 0.529
52 Cu 1 11.000 5.499 5.499 -0.000 0.002
53 Cu 1 11.000 5.690 5.690 -0.000 -0.381
54 Cu 1 11.000 5.690 5.690 -0.000 -0.380
55 Cu 1 11.000 5.691 5.691 -0.000 -0.382
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.696 5.696 -0.000 -0.391
58 O 2 6.000 2.620 2.620 -0.000 0.759
59 O 2 6.000 2.627 2.627 -0.000 0.745
60 Cu 1 11.000 5.714 5.714 -0.000 -0.428
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.529
64 Cu 1 11.000 5.691 5.691 -0.000 -0.382
65 O 2 6.000 2.620 2.620 0.000 0.760
66 O 2 6.000 2.628 2.628 0.000 0.744
67 Cu 1 11.000 5.714 5.714 -0.000 -0.428
68 Cu 1 11.000 5.499 5.499 -0.000 0.002
69 Cu 1 11.000 5.690 5.690 -0.000 -0.380
70 Cu 1 11.000 5.690 5.690 -0.000 -0.381
71 Cu 1 11.000 5.690 5.690 -0.000 -0.381
72 O 2 6.000 2.621 2.621 -0.000 0.758
73 Cu 1 11.000 5.690 5.690 -0.000 -0.379
74 Cu 1 11.000 5.694 5.694 0.000 -0.388
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.627 2.627 0.000 0.746
77 Cu 1 11.000 5.693 5.693 -0.000 -0.387
78 O 2 6.000 2.620 2.620 -0.000 0.759
79 O 2 6.000 2.628 2.628 0.000 0.744
80 Cu 1 11.000 5.690 5.690 -0.000 -0.380
81 O 2 6.000 2.627 2.627 -0.000 0.745
82 Cu 1 11.000 5.691 5.691 -0.000 -0.382
83 Cu 1 11.000 5.691 5.691 0.000 -0.382
84 O 2 6.000 2.620 2.620 -0.000 0.759
85 Cu 1 11.000 5.499 5.499 -0.000 0.002
86 Cu 1 11.000 5.690 5.690 -0.000 -0.380
87 Cu 1 11.000 5.691 5.691 -0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.758
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.714 5.714 -0.000 -0.428
91 Cu 1 11.000 5.714 5.714 -0.000 -0.428
92 O 2 6.000 2.735 2.735 0.000 0.529
93 Cu 1 11.000 5.714 5.714 -0.000 -0.429
94 Cu 1 11.000 5.714 5.714 -0.000 -0.428
95 O 2 6.000 2.735 2.735 0.000 0.529
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.529
100 Cu 1 11.000 5.499 5.499 -0.000 0.002
101 Cu 1 11.000 5.690 5.690 -0.000 -0.380
102 Cu 1 11.000 5.690 5.690 0.000 -0.380
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.428
105 Cu 1 11.000 5.499 5.499 -0.000 0.002
106 Cu 1 11.000 5.690 5.690 -0.000 -0.380
107 Cu 1 11.000 5.691 5.691 -0.000 -0.382
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.672 5.672 -0.000 -0.344
110 Cu 1 11.000 5.679 5.679 -0.000 -0.357
111 Cu 1 11.000 5.676 5.676 -0.000 -0.352
112 O 2 6.000 2.639 2.639 0.000 0.723
113 Cu 1 11.000 5.668 5.668 -0.000 -0.336
114 Cu 1 11.000 5.695 5.695 -0.000 -0.391
115 Cu 1 11.000 5.690 5.690 -0.000 -0.379
116 Cu 1 11.000 5.696 5.696 -0.000 -0.392
117 O 2 6.000 2.646 2.646 -0.000 0.709
118 Cu 1 11.000 5.524 5.524 -0.000 -0.048
119 O 2 6.000 2.656 2.656 0.000 0.689
120 Cu 1 11.000 5.687 5.687 0.000 -0.374
121 Cu 1 11.000 5.523 5.523 -0.000 -0.047
122 O 2 6.000 2.660 2.660 0.000 0.681
123 Cu 1 11.000 5.672 5.672 -0.000 -0.344
124 Cu 1 11.000 5.676 5.676 -0.000 -0.352
125 Cu 1 11.000 5.688 5.688 -0.000 -0.375
126 O 2 6.000 2.634 2.634 -0.000 0.732
127 Cu 1 11.000 5.670 5.670 0.000 -0.340
128 Cu 1 11.000 5.696 5.696 0.000 -0.392
129 Cu 1 11.000 5.704 5.704 -0.000 -0.408
130 O 2 6.000 2.650 2.650 -0.000 0.700
131 Cu 1 11.000 5.672 5.672 -0.000 -0.345
132 Cu 1 11.000 5.673 5.673 -0.000 -0.346
133 Cu 1 11.000 5.687 5.687 0.000 -0.374
134 O 2 6.000 2.630 2.630 0.000 0.741
135 Cu 1 11.000 5.669 5.669 -0.000 -0.338
136 Cu 1 11.000 5.688 5.688 0.000 -0.375
137 Cu 1 11.000 5.694 5.694 -0.000 -0.387
138 Cu 1 11.000 5.702 5.702 -0.000 -0.405
139 O 2 6.000 2.646 2.646 0.000 0.709
140 Cu 1 11.000 5.517 5.517 -0.000 -0.034
141 O 2 6.000 2.655 2.655 0.000 0.689
142 Cu 1 11.000 5.672 5.672 -0.000 -0.344
143 Cu 1 11.000 5.700 5.700 -0.000 -0.400
144 Cu 1 11.000 5.692 5.692 0.000 -0.384
145 Cu 1 11.000 5.704 5.704 0.000 -0.408
146 O 2 6.000 2.642 2.642 -0.000 0.715
147 Cu 1 11.000 5.509 5.509 -0.000 -0.019
148 O 2 6.000 2.660 2.660 0.000 0.681
149 O 2 6.000 2.752 2.752 -0.000 0.496
150 Cu 1 11.000 5.671 5.671 0.000 -0.342
151 Cu 1 11.000 5.675 5.675 -0.000 -0.351
152 Cu 1 11.000 5.679 5.679 0.000 -0.358
153 O 2 6.000 2.641 2.641 -0.000 0.719
154 Cu 1 11.000 5.525 5.525 -0.000 -0.050
155 O 2 6.000 2.667 2.667 0.000 0.666
156 O 2 6.000 2.750 2.750 -0.000 0.500
157 Cu 1 11.000 5.686 5.686 0.000 -0.372
158 Cu 1 11.000 5.680 5.680 -0.000 -0.361
159 Cu 1 11.000 5.674 5.674 -0.000 -0.347
160 Cu 1 11.000 5.687 5.687 -0.000 -0.375
161 O 2 6.000 2.626 2.626 0.000 0.747
162 Cu 1 11.000 5.668 5.668 -0.000 -0.335
163 Cu 1 11.000 5.696 5.696 -0.000 -0.392
164 Cu 1 11.000 5.697 5.697 -0.000 -0.393
165 O 2 6.000 2.644 2.644 -0.000 0.711
166 Cu 1 11.000 5.663 5.663 -0.000 -0.327
167 Cu 1 11.000 5.682 5.682 -0.000 -0.364
168 Cu 1 11.000 5.675 5.675 -0.000 -0.351
169 O 2 6.000 2.635 2.635 0.000 0.729
170 Cu 1 11.000 5.668 5.668 -0.000 -0.337
171 Cu 1 11.000 5.687 5.687 0.000 -0.374
172 Cu 1 11.000 5.692 5.692 -0.000 -0.384
173 Cu 1 11.000 5.702 5.702 -0.000 -0.404
174 O 2 6.000 2.650 2.650 -0.000 0.699
175 Cu 1 11.000 5.525 5.525 -0.000 -0.049
176 O 2 6.000 2.649 2.649 0.000 0.703
177 O 2 6.000 2.752 2.752 0.000 0.497
178 Cu 1 11.000 5.529 5.529 -0.000 -0.059
179 O 2 6.000 2.665 2.665 0.000 0.671
180 O 2 6.000 2.751 2.751 0.000 0.498
181 Cu 1 11.000 5.675 5.675 -0.000 -0.350
182 O 2 6.000 2.634 2.634 -0.000 0.732
183 Cu 1 11.000 5.667 5.667 -0.000 -0.334
184 Cu 1 11.000 5.691 5.691 -0.000 -0.381
185 Cu 1 11.000 5.683 5.683 0.000 -0.367
186 Cu 1 11.000 5.698 5.698 -0.000 -0.395
187 O 2 6.000 2.640 2.640 0.000 0.720
188 O 2 6.000 2.755 2.755 -0.000 0.491
189 Cu 1 11.000 5.695 5.695 -0.000 -0.389
190 Cu 1 11.000 5.511 5.511 -0.000 -0.021
191 O 2 6.000 2.654 2.654 0.000 0.692
192 Cu 1 11.000 5.670 5.670 -0.000 -0.341
193 O 2 6.000 2.632 2.632 0.000 0.735
194 Cu 1 11.000 5.668 5.668 -0.000 -0.335
195 Cu 1 11.000 5.696 5.696 -0.000 -0.393
196 Cu 1 11.000 5.703 5.703 0.000 -0.405
197 O 2 6.000 2.648 2.648 0.000 0.705
198 Cu 1 11.000 5.669 5.669 -0.000 -0.338
199 Cu 1 11.000 5.684 5.684 -0.000 -0.367
200 Cu 1 11.000 5.683 5.683 0.000 -0.366
201 Cu 1 11.000 5.701 5.701 0.000 -0.403
202 O 2 6.000 2.652 2.652 0.000 0.695
203 Cu 1 11.000 5.529 5.529 -0.000 -0.058
204 O 2 6.000 2.654 2.654 0.000 0.692
205 O 2 6.000 2.748 2.748 0.000 0.504
206 Cu 1 11.000 5.675 5.675 -0.000 -0.349
207 O 2 6.000 2.632 2.632 0.000 0.736
208 Cu 1 11.000 5.675 5.675 -0.000 -0.350
209 Cu 1 11.000 5.677 5.677 -0.000 -0.353
210 Cu 1 11.000 5.678 5.678 -0.000 -0.356
211 Cu 1 11.000 5.682 5.682 -0.000 -0.365
212 Cu 1 11.000 5.674 5.674 -0.000 -0.349
213 Cu 1 11.000 5.677 5.677 -0.000 -0.353
214 O 2 6.000 2.754 2.754 -0.000 0.491
215 O 2 6.000 2.753 2.753 0.000 0.495
216 O 2 6.000 2.746 2.746 -0.000 0.507
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.725
69 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.733
118 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.734
121 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.735
140 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.945 0.945 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.721
144 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.947 0.947 0.947 0.947 0.947 4.736
147 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.734
154 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.947 0.947 0.947 0.947 0.947 4.733
164 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.721
171 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.734
175 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.733
178 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.719
185 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.732
186 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.947 0.947 0.947 0.947 0.947 4.737
190 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.734
203 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.725
69 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.947 0.947 0.947 0.947 0.947 4.733
118 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.734
121 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.735
140 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.945 0.945 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.721
144 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.947 0.947 0.947 0.947 0.947 4.736
147 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.947 0.947 0.947 0.947 0.947 4.734
154 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.947 0.947 0.947 0.947 0.947 4.733
164 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.721
171 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.947 0.947 0.947 0.947 0.947 4.734
175 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.947 0.947 0.947 0.947 0.947 4.733
178 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.719
185 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.732
186 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.947 0.947 0.947 0.947 0.947 4.737
190 2 0.009 0.009 0.009 0.009 0.009 0.046
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.947 0.947 0.947 0.947 0.947 4.734
203 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.575988718189365
-------- Informations at step = 14 ------------
Optimization Method = BFGS
Total Energy = -8065.5759887182
Real energy change = 0.0099879790
Predicted change in energy = -0.0011129548
Scaling factor = 0.0000000000
Step size = 0.0642848575
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 353.466
Convergence check :
Max. step size = 0.0642848575
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0085591656
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0112896128
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0018326507
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 15
--------------------------
Step is scaled; Scaling factor = 0.68860
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.6 0.02485099 -8065.5505530754 -8.07E+03
2 Broy./Diag. 0.10E+00 10.8 0.00229774 -8066.0026854861 -4.52E-01
3 Broy./Diag. 0.10E+00 10.5 0.00905564 -8065.7231337740 2.80E-01
4 Broy./Diag. 0.10E+00 10.5 0.00091710 -8065.3078556368 4.15E-01
5 Broy./Diag. 0.10E+00 10.6 0.00177340 -8065.4119237250 -1.04E-01
6 Broy./Diag. 0.10E+00 10.6 0.00052569 -8065.5116841786 -9.98E-02
7 Broy./Diag. 0.10E+00 11.0 0.00080285 -8065.5282328064 -1.65E-02
8 Broy./Diag. 0.10E+00 10.8 0.00028140 -8065.5356653716 -7.43E-03
9 Broy./Diag. 0.10E+00 11.0 0.00019402 -8065.5237577453 1.19E-02
10 Broy./Diag. 0.10E+00 10.9 0.00022898 -8065.5211352180 2.62E-03
11 Broy./Diag. 0.10E+00 10.8 0.00009500 -8065.5308661266 -9.73E-03
12 Broy./Diag. 0.10E+00 10.7 0.00007880 -8065.5357203659 -4.85E-03
13 Broy./Diag. 0.10E+00 11.7 0.00001694 -8065.5419732349 -6.25E-03
14 Broy./Diag. 0.10E+00 10.6 0.00005315 -8065.5392561461 2.72E-03
15 Broy./Diag. 0.10E+00 11.6 0.00000934 -8065.5348967954 4.36E-03
16 Broy./Diag. 0.10E+00 11.1 0.00004115 -8065.5370530453 -2.16E-03
17 Broy./Diag. 0.10E+00 11.2 0.00000383 -8065.5422115247 -5.16E-03
18 Broy./Diag. 0.10E+00 11.4 0.00001757 -8065.5423929589 -1.81E-04
19 Broy./Diag. 0.10E+00 11.4 0.00000573 -8065.5425010106 -1.08E-04
20 Broy./Diag. 0.10E+00 11.1 0.00000842 -8065.5417556508 7.45E-04
21 Broy./Diag. 0.10E+00 10.9 0.00000574 -8065.5416783782 7.73E-05
22 Broy./Diag. 0.10E+00 11.0 0.00000514 -8065.5429552539 -1.28E-03
23 Broy./Diag. 0.10E+00 12.5 0.00000445 -8065.5436723997 -7.17E-04
24 Broy./Diag. 0.10E+00 11.3 0.00000187 -8065.5435210076 1.51E-04
25 Broy./Diag. 0.10E+00 11.8 0.00000421 -8065.5431453189 3.76E-04
26 Broy./Diag. 0.10E+00 12.1 0.00000144 -8065.5426748627 4.70E-04
27 Broy./Diag. 0.10E+00 11.8 0.00000412 -8065.5427645699 -8.97E-05
28 Broy./Diag. 0.10E+00 11.6 0.00000059 -8065.5431027288 -3.38E-04
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -2015.9997267021 0.0002732979
Core density on regular grids: 2015.9999819667 -0.0000180333
Total charge density on r-space grids: 0.0002552646
Total charge density g-space grids: 0.0002552646
Overlap energy of the core charge distribution: 0.00001571936089
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.85134625579076
Hartree energy: 1542.60035370873675
Exchange-correlation energy: -1374.79817586216404
Dispersion energy: -1.53524358217851
DFT+U energy: 11.22485386688359
Total energy: -8065.54310272876046
Integrated absolute spin density : 0.0002974585
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.370310 5.370310 0.259381 -0.000000
2 O 2 3.239657 3.239656 -0.479313 0.000000
3 O 2 3.237046 3.237047 -0.474093 -0.000001
4 Cu 1 5.413550 5.413551 0.172899 -0.000001
5 Cu 1 5.412713 5.412713 0.174574 0.000000
6 Cu 1 5.412870 5.412871 0.174259 -0.000001
7 O 2 3.242154 3.242152 -0.484305 0.000002
8 Cu 1 5.292557 5.292557 0.414886 -0.000000
9 Cu 1 5.384672 5.384672 0.230656 0.000000
10 Cu 1 5.387303 5.387302 0.225395 0.000001
11 Cu 1 5.384597 5.384597 0.230806 0.000000
12 O 2 3.236222 3.236223 -0.472445 -0.000001
13 Cu 1 5.413023 5.413023 0.173954 0.000000
14 Cu 1 5.412397 5.412397 0.175206 0.000000
15 O 2 3.242191 3.242192 -0.484383 -0.000000
16 Cu 1 5.412766 5.412766 0.174467 -0.000000
17 Cu 1 5.412660 5.412660 0.174679 0.000000
18 Cu 1 5.412701 5.412701 0.174597 0.000000
19 O 2 3.242295 3.242295 -0.484591 0.000000
20 Cu 1 5.292908 5.292907 0.414185 0.000000
21 Cu 1 5.383744 5.383743 0.232513 0.000000
22 Cu 1 5.384165 5.384165 0.231670 0.000000
23 Cu 1 5.385081 5.385081 0.229838 0.000000
24 O 2 3.235211 3.235211 -0.470422 -0.000001
25 Cu 1 5.371790 5.371790 0.256420 -0.000000
26 O 2 3.239614 3.239614 -0.479228 0.000000
27 O 2 3.237244 3.237245 -0.474489 -0.000001
28 Cu 1 5.292357 5.292357 0.415286 0.000000
29 Cu 1 5.384030 5.384030 0.231940 0.000000
30 Cu 1 5.387427 5.387426 0.225147 0.000000
31 Cu 1 5.386060 5.386060 0.227881 0.000000
32 O 2 3.236091 3.236092 -0.472182 -0.000001
33 Cu 1 5.375375 5.375375 0.249250 0.000000
34 O 2 3.240616 3.240616 -0.481232 -0.000000
35 O 2 3.234276 3.234277 -0.468553 -0.000001
36 Cu 1 5.413001 5.413002 0.173997 -0.000001
37 O 2 3.235904 3.235905 -0.471809 -0.000001
38 Cu 1 5.413275 5.413275 0.173451 -0.000000
39 Cu 1 5.413284 5.413284 0.173432 -0.000001
40 Cu 1 5.412631 5.412631 0.174738 -0.000000
41 O 2 3.242214 3.242213 -0.484427 0.000000
42 Cu 1 5.292859 5.292858 0.414283 0.000000
43 Cu 1 5.382977 5.382976 0.234047 0.000000
44 Cu 1 5.386619 5.386619 0.226762 0.000001
45 Cu 1 5.384649 5.384649 0.230703 0.000000
46 O 2 3.235784 3.235784 -0.471568 -0.000001
47 Cu 1 5.369920 5.369920 0.260160 0.000000
48 O 2 3.239628 3.239628 -0.479256 -0.000000
49 Cu 1 5.412679 5.412679 0.174642 -0.000001
50 Cu 1 5.412549 5.412549 0.174902 -0.000000
51 O 2 3.242194 3.242193 -0.484388 0.000001
52 Cu 1 5.292737 5.292737 0.414526 0.000001
53 Cu 1 5.382340 5.382340 0.235319 0.000000
54 Cu 1 5.385124 5.385123 0.229753 0.000001
55 Cu 1 5.384554 5.384554 0.230892 0.000000
56 O 2 3.236847 3.236847 -0.473694 -0.000001
57 Cu 1 5.375678 5.375678 0.248645 -0.000000
58 O 2 3.240644 3.240644 -0.481288 -0.000000
59 O 2 3.237652 3.237653 -0.475305 -0.000001
60 Cu 1 5.413109 5.413109 0.173783 -0.000000
61 Cu 1 5.412911 5.412911 0.174178 0.000000
62 Cu 1 5.412422 5.412422 0.175156 -0.000000
63 O 2 3.242230 3.242229 -0.484459 0.000000
64 Cu 1 5.371225 5.371225 0.257550 0.000000
65 O 2 3.239856 3.239857 -0.479713 -0.000000
66 O 2 3.236506 3.236507 -0.473014 -0.000001
67 Cu 1 5.412812 5.412812 0.174376 -0.000000
68 Cu 1 5.292434 5.292433 0.415133 0.000000
69 Cu 1 5.384339 5.384339 0.231322 0.000000
70 Cu 1 5.386760 5.386759 0.226481 0.000000
71 Cu 1 5.385070 5.385070 0.229860 0.000000
72 O 2 3.236507 3.236508 -0.473015 -0.000001
73 Cu 1 5.386349 5.386349 0.227303 0.000000
74 Cu 1 5.372112 5.372112 0.255777 -0.000000
75 O 2 3.240048 3.240048 -0.480096 0.000000
76 O 2 3.236321 3.236323 -0.472644 -0.000001
77 Cu 1 5.374298 5.374298 0.251403 0.000000
78 O 2 3.240278 3.240278 -0.480556 -0.000000
79 O 2 3.235269 3.235270 -0.470538 -0.000001
80 Cu 1 5.383773 5.383773 0.232454 0.000001
81 O 2 3.236812 3.236814 -0.473626 -0.000001
82 Cu 1 5.383203 5.383203 0.233594 0.000000
83 Cu 1 5.373097 5.373097 0.253807 0.000000
84 O 2 3.240366 3.240367 -0.480733 -0.000000
85 Cu 1 5.292820 5.292820 0.414360 0.000000
86 Cu 1 5.386680 5.386679 0.226640 0.000001
87 Cu 1 5.384177 5.384176 0.231647 0.000000
88 O 2 3.235551 3.235552 -0.471103 -0.000001
89 Cu 1 5.412851 5.412851 0.174297 -0.000000
90 Cu 1 5.412830 5.412830 0.174341 -0.000000
91 Cu 1 5.412702 5.412702 0.174596 -0.000000
92 O 2 3.242277 3.242277 -0.484554 0.000000
93 Cu 1 5.413000 5.413000 0.174000 -0.000000
94 Cu 1 5.412795 5.412796 0.174409 -0.000000
95 O 2 3.242185 3.242184 -0.484369 0.000001
96 Cu 1 5.413401 5.413402 0.173198 -0.000001
97 Cu 1 5.413121 5.413122 0.173757 -0.000001
98 Cu 1 5.412691 5.412692 0.174617 -0.000001
99 O 2 3.242152 3.242151 -0.484303 0.000001
100 Cu 1 5.292652 5.292652 0.414696 0.000000
101 Cu 1 5.385596 5.385596 0.228808 0.000001
102 Cu 1 5.386788 5.386788 0.226424 0.000000
103 O 2 3.235243 3.235244 -0.470487 -0.000001
104 Cu 1 5.412777 5.412777 0.174445 0.000000
105 Cu 1 5.292369 5.292369 0.415262 0.000000
106 Cu 1 5.388685 5.388685 0.222630 0.000000
107 Cu 1 5.383846 5.383846 0.232309 0.000000
108 O 2 3.236140 3.236141 -0.472281 -0.000001
109 Cu 1 5.388296 5.388296 0.223409 -0.000000
110 Cu 1 5.389385 5.389385 0.221229 -0.000000
111 Cu 1 5.386478 5.386479 0.227044 -0.000001
112 O 2 3.230398 3.230399 -0.460796 -0.000001
113 Cu 1 5.384537 5.384537 0.230926 0.000001
114 Cu 1 5.410354 5.410354 0.179292 -0.000000
115 Cu 1 5.394155 5.394155 0.211690 0.000000
116 Cu 1 5.399772 5.399772 0.200455 0.000000
117 O 2 3.249984 3.249985 -0.499969 -0.000001
118 Cu 1 5.285738 5.285737 0.428525 0.000001
119 O 2 3.234492 3.234492 -0.468984 0.000001
120 Cu 1 5.387013 5.387013 0.225974 0.000000
121 Cu 1 5.281340 5.281339 0.437322 0.000001
122 O 2 3.232872 3.232872 -0.465743 0.000000
123 Cu 1 5.386947 5.386948 0.226105 -0.000000
124 Cu 1 5.385144 5.385144 0.229711 -0.000000
125 Cu 1 5.397470 5.397471 0.205059 -0.000000
126 O 2 3.227289 3.227289 -0.454578 0.000000
127 Cu 1 5.389331 5.389331 0.221338 0.000001
128 Cu 1 5.410280 5.410280 0.179441 -0.000000
129 Cu 1 5.395401 5.395400 0.209199 0.000001
130 O 2 3.250589 3.250590 -0.501180 -0.000001
131 Cu 1 5.383642 5.383642 0.232717 0.000000
132 Cu 1 5.380746 5.380747 0.238507 -0.000001
133 Cu 1 5.394698 5.394698 0.210605 -0.000000
134 O 2 3.227768 3.227769 -0.455537 -0.000001
135 Cu 1 5.388756 5.388756 0.222488 0.000000
136 Cu 1 5.409062 5.409062 0.181876 0.000001
137 Cu 1 5.402667 5.402666 0.194667 0.000000
138 Cu 1 5.407527 5.407527 0.184946 -0.000000
139 O 2 3.247407 3.247407 -0.494815 -0.000000
140 Cu 1 5.288319 5.288317 0.423364 0.000001
141 O 2 3.232830 3.232829 -0.465659 0.000001
142 Cu 1 5.391528 5.391527 0.216945 0.000001
143 Cu 1 5.413589 5.413588 0.172822 0.000001
144 Cu 1 5.398733 5.398733 0.202534 -0.000000
145 Cu 1 5.399733 5.399732 0.200534 0.000001
146 O 2 3.246190 3.246193 -0.492383 -0.000003
147 Cu 1 5.280390 5.280389 0.439221 0.000001
148 O 2 3.232574 3.232573 -0.465148 0.000001
149 O 2 3.232206 3.232206 -0.464412 -0.000000
150 Cu 1 5.384255 5.384256 0.231489 -0.000001
151 Cu 1 5.384728 5.384728 0.230545 0.000000
152 Cu 1 5.397678 5.397677 0.204645 0.000001
153 O 2 3.230627 3.230628 -0.461255 -0.000001
154 Cu 1 5.284809 5.284808 0.430384 0.000001
155 O 2 3.235409 3.235407 -0.470816 0.000001
156 O 2 3.236968 3.236968 -0.473936 -0.000000
157 Cu 1 5.388966 5.388966 0.222067 0.000000
158 Cu 1 5.390722 5.390722 0.218557 -0.000000
159 Cu 1 5.383666 5.383666 0.232668 -0.000000
160 Cu 1 5.394227 5.394227 0.211546 -0.000000
161 O 2 3.227369 3.227370 -0.454739 -0.000000
162 Cu 1 5.383348 5.383348 0.233304 0.000000
163 Cu 1 5.405247 5.405247 0.189506 0.000000
164 Cu 1 5.398893 5.398893 0.202214 0.000000
165 O 2 3.250300 3.250300 -0.500600 -0.000000
166 Cu 1 5.383630 5.383630 0.232740 -0.000000
167 Cu 1 5.392431 5.392430 0.215139 0.000001
168 Cu 1 5.390908 5.390908 0.218184 0.000000
169 O 2 3.229633 3.229635 -0.459268 -0.000001
170 Cu 1 5.386903 5.386902 0.226196 0.000001
171 Cu 1 5.404065 5.404065 0.191870 -0.000001
172 Cu 1 5.390300 5.390300 0.219401 0.000000
173 Cu 1 5.408375 5.408375 0.183250 0.000000
174 O 2 3.249226 3.249227 -0.498453 -0.000001
175 Cu 1 5.289135 5.289134 0.421731 0.000001
176 O 2 3.232070 3.232069 -0.464139 0.000001
177 O 2 3.234865 3.234868 -0.469733 -0.000002
178 Cu 1 5.287801 5.287800 0.424400 0.000001
179 O 2 3.234702 3.234701 -0.469403 0.000001
180 O 2 3.233095 3.233095 -0.466190 0.000001
181 Cu 1 5.389469 5.389469 0.221062 0.000000
182 O 2 3.230518 3.230519 -0.461037 -0.000001
183 Cu 1 5.382807 5.382806 0.234387 0.000000
184 Cu 1 5.412115 5.412115 0.175770 -0.000000
185 Cu 1 5.387533 5.387533 0.224933 0.000000
186 Cu 1 5.399869 5.399870 0.200261 -0.000000
187 O 2 3.248632 3.248631 -0.497263 0.000001
188 O 2 3.233344 3.233345 -0.466689 -0.000001
189 Cu 1 5.395423 5.395423 0.209153 0.000000
190 Cu 1 5.282954 5.282953 0.434092 0.000001
191 O 2 3.232836 3.232836 -0.465672 0.000000
192 Cu 1 5.386259 5.386259 0.227482 -0.000000
193 O 2 3.229063 3.229064 -0.458127 -0.000000
194 Cu 1 5.385514 5.385513 0.228974 0.000001
195 Cu 1 5.411944 5.411944 0.176112 -0.000000
196 Cu 1 5.401842 5.401842 0.196316 0.000000
197 O 2 3.247374 3.247375 -0.494749 -0.000000
198 Cu 1 5.388348 5.388347 0.223305 0.000001
199 Cu 1 5.394876 5.394876 0.210247 -0.000000
200 Cu 1 5.393565 5.393565 0.212870 -0.000000
201 Cu 1 5.406931 5.406931 0.186139 0.000000
202 O 2 3.249604 3.249605 -0.499209 -0.000001
203 Cu 1 5.290812 5.290811 0.418378 0.000001
204 O 2 3.229480 3.229480 -0.458961 0.000000
205 O 2 3.234600 3.234601 -0.469201 -0.000001
206 Cu 1 5.389856 5.389855 0.220289 0.000000
207 O 2 3.229371 3.229372 -0.458743 -0.000001
208 Cu 1 5.385419 5.385419 0.229161 0.000000
209 Cu 1 5.390520 5.390520 0.218960 -0.000000
210 Cu 1 5.384488 5.384488 0.231024 0.000000
211 Cu 1 5.393309 5.393309 0.213382 -0.000000
212 Cu 1 5.382952 5.382952 0.234096 -0.000000
213 Cu 1 5.391668 5.391668 0.216663 0.000000
214 O 2 3.231940 3.231942 -0.463882 -0.000002
215 O 2 3.235462 3.235462 -0.470924 -0.000001
216 O 2 3.234467 3.234467 -0.468934 -0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.689 5.689 0.000 -0.378
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.628 2.628 -0.000 0.743
4 Cu 1 11.000 5.714 5.714 -0.000 -0.429
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.428
7 O 2 6.000 2.735 2.735 0.000 0.529
8 Cu 1 11.000 5.499 5.499 -0.000 0.002
9 Cu 1 11.000 5.690 5.690 0.000 -0.380
10 Cu 1 11.000 5.690 5.690 0.000 -0.379
11 Cu 1 11.000 5.691 5.691 0.000 -0.381
12 O 2 6.000 2.621 2.621 -0.000 0.758
13 Cu 1 11.000 5.714 5.714 -0.000 -0.428
14 Cu 1 11.000 5.714 5.714 0.000 -0.428
15 O 2 6.000 2.735 2.735 0.000 0.529
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.714 5.714 -0.000 -0.428
18 Cu 1 11.000 5.714 5.714 -0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.529
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.690 5.690 0.000 -0.379
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.690 5.690 0.000 -0.381
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.690 5.690 0.000 -0.379
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.628 2.628 -0.000 0.745
28 Cu 1 11.000 5.499 5.499 0.000 0.002
29 Cu 1 11.000 5.691 5.691 0.000 -0.382
30 Cu 1 11.000 5.690 5.690 0.000 -0.381
31 Cu 1 11.000 5.690 5.690 0.000 -0.381
32 O 2 6.000 2.621 2.621 -0.000 0.758
33 Cu 1 11.000 5.693 5.693 0.000 -0.386
34 O 2 6.000 2.620 2.620 -0.000 0.759
35 O 2 6.000 2.627 2.627 -0.000 0.746
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.627 2.627 -0.000 0.746
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.429
40 Cu 1 11.000 5.714 5.714 -0.000 -0.428
41 O 2 6.000 2.735 2.735 0.000 0.529
42 Cu 1 11.000 5.499 5.499 0.000 0.002
43 Cu 1 11.000 5.691 5.691 0.000 -0.382
44 Cu 1 11.000 5.689 5.689 0.000 -0.379
45 Cu 1 11.000 5.691 5.691 0.000 -0.382
46 O 2 6.000 2.621 2.621 -0.000 0.758
47 Cu 1 11.000 5.688 5.688 0.000 -0.376
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.428
50 Cu 1 11.000 5.714 5.714 -0.000 -0.428
51 O 2 6.000 2.735 2.735 0.000 0.529
52 Cu 1 11.000 5.499 5.499 0.000 0.002
53 Cu 1 11.000 5.690 5.690 0.000 -0.381
54 Cu 1 11.000 5.690 5.690 0.000 -0.380
55 Cu 1 11.000 5.691 5.691 0.000 -0.382
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.697 5.697 0.000 -0.394
58 O 2 6.000 2.620 2.620 -0.000 0.759
59 O 2 6.000 2.628 2.628 -0.000 0.744
60 Cu 1 11.000 5.714 5.714 -0.000 -0.428
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.529
64 Cu 1 11.000 5.690 5.690 0.000 -0.380
65 O 2 6.000 2.620 2.620 -0.000 0.760
66 O 2 6.000 2.628 2.628 -0.000 0.744
67 Cu 1 11.000 5.714 5.714 -0.000 -0.428
68 Cu 1 11.000 5.499 5.499 0.000 0.002
69 Cu 1 11.000 5.690 5.690 0.000 -0.381
70 Cu 1 11.000 5.691 5.691 0.000 -0.381
71 Cu 1 11.000 5.691 5.691 0.000 -0.382
72 O 2 6.000 2.621 2.621 -0.000 0.758
73 Cu 1 11.000 5.690 5.690 0.000 -0.380
74 Cu 1 11.000 5.693 5.693 0.000 -0.386
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.628 2.628 -0.000 0.744
77 Cu 1 11.000 5.693 5.693 0.000 -0.386
78 O 2 6.000 2.620 2.620 -0.000 0.759
79 O 2 6.000 2.629 2.629 -0.000 0.742
80 Cu 1 11.000 5.690 5.690 0.000 -0.380
81 O 2 6.000 2.628 2.628 -0.000 0.744
82 Cu 1 11.000 5.691 5.691 0.000 -0.382
83 Cu 1 11.000 5.691 5.691 0.000 -0.382
84 O 2 6.000 2.620 2.620 -0.000 0.759
85 Cu 1 11.000 5.499 5.499 0.000 0.002
86 Cu 1 11.000 5.690 5.690 0.000 -0.380
87 Cu 1 11.000 5.691 5.691 0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.758
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.714 5.714 -0.000 -0.428
91 Cu 1 11.000 5.714 5.714 -0.000 -0.428
92 O 2 6.000 2.735 2.735 0.000 0.529
93 Cu 1 11.000 5.714 5.714 -0.000 -0.428
94 Cu 1 11.000 5.714 5.714 -0.000 -0.428
95 O 2 6.000 2.735 2.735 0.000 0.529
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.529
100 Cu 1 11.000 5.499 5.499 0.000 0.002
101 Cu 1 11.000 5.690 5.690 0.000 -0.380
102 Cu 1 11.000 5.690 5.690 -0.000 -0.380
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.428
105 Cu 1 11.000 5.499 5.499 0.000 0.002
106 Cu 1 11.000 5.690 5.690 0.000 -0.380
107 Cu 1 11.000 5.691 5.691 0.000 -0.382
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.670 5.670 0.000 -0.341
110 Cu 1 11.000 5.679 5.679 0.000 -0.358
111 Cu 1 11.000 5.673 5.673 0.000 -0.347
112 O 2 6.000 2.640 2.640 -0.000 0.720
113 Cu 1 11.000 5.668 5.668 0.000 -0.335
114 Cu 1 11.000 5.694 5.694 0.000 -0.388
115 Cu 1 11.000 5.688 5.688 0.000 -0.376
116 Cu 1 11.000 5.696 5.696 0.000 -0.392
117 O 2 6.000 2.644 2.644 -0.000 0.712
118 Cu 1 11.000 5.530 5.530 0.000 -0.059
119 O 2 6.000 2.659 2.659 0.000 0.683
120 Cu 1 11.000 5.683 5.683 0.000 -0.366
121 Cu 1 11.000 5.529 5.529 0.000 -0.058
122 O 2 6.000 2.663 2.663 -0.000 0.673
123 Cu 1 11.000 5.670 5.670 0.000 -0.339
124 Cu 1 11.000 5.673 5.673 0.000 -0.345
125 Cu 1 11.000 5.687 5.687 0.000 -0.373
126 O 2 6.000 2.637 2.637 -0.000 0.725
127 Cu 1 11.000 5.669 5.669 0.000 -0.339
128 Cu 1 11.000 5.695 5.695 0.000 -0.390
129 Cu 1 11.000 5.703 5.703 0.000 -0.407
130 O 2 6.000 2.647 2.647 -0.000 0.706
131 Cu 1 11.000 5.673 5.673 0.000 -0.346
132 Cu 1 11.000 5.670 5.670 0.000 -0.340
133 Cu 1 11.000 5.680 5.680 0.000 -0.360
134 O 2 6.000 2.630 2.630 -0.000 0.740
135 Cu 1 11.000 5.669 5.669 0.000 -0.337
136 Cu 1 11.000 5.687 5.687 0.000 -0.375
137 Cu 1 11.000 5.695 5.695 0.000 -0.389
138 Cu 1 11.000 5.702 5.702 0.000 -0.405
139 O 2 6.000 2.646 2.646 -0.000 0.708
140 Cu 1 11.000 5.524 5.524 0.000 -0.048
141 O 2 6.000 2.659 2.659 0.000 0.681
142 Cu 1 11.000 5.671 5.671 0.000 -0.341
143 Cu 1 11.000 5.700 5.700 0.000 -0.401
144 Cu 1 11.000 5.690 5.690 0.000 -0.381
145 Cu 1 11.000 5.702 5.702 0.000 -0.405
146 O 2 6.000 2.644 2.644 -0.000 0.713
147 Cu 1 11.000 5.516 5.516 0.000 -0.032
148 O 2 6.000 2.663 2.663 0.000 0.674
149 O 2 6.000 2.753 2.753 -0.000 0.493
150 Cu 1 11.000 5.668 5.668 0.000 -0.335
151 Cu 1 11.000 5.673 5.673 0.000 -0.345
152 Cu 1 11.000 5.682 5.682 0.000 -0.363
153 O 2 6.000 2.642 2.642 -0.000 0.715
154 Cu 1 11.000 5.534 5.534 0.000 -0.067
155 O 2 6.000 2.670 2.670 0.000 0.660
156 O 2 6.000 2.750 2.750 -0.000 0.501
157 Cu 1 11.000 5.680 5.680 0.000 -0.361
158 Cu 1 11.000 5.681 5.681 0.000 -0.361
159 Cu 1 11.000 5.672 5.672 0.000 -0.344
160 Cu 1 11.000 5.684 5.684 0.000 -0.367
161 O 2 6.000 2.629 2.629 -0.000 0.743
162 Cu 1 11.000 5.667 5.667 0.000 -0.333
163 Cu 1 11.000 5.695 5.695 0.000 -0.391
164 Cu 1 11.000 5.697 5.697 0.000 -0.394
165 O 2 6.000 2.643 2.643 -0.000 0.714
166 Cu 1 11.000 5.665 5.665 0.000 -0.330
167 Cu 1 11.000 5.680 5.680 0.000 -0.360
168 Cu 1 11.000 5.671 5.671 0.000 -0.342
169 O 2 6.000 2.639 2.639 -0.000 0.722
170 Cu 1 11.000 5.669 5.669 0.000 -0.339
171 Cu 1 11.000 5.683 5.683 0.000 -0.366
172 Cu 1 11.000 5.689 5.689 0.000 -0.378
173 Cu 1 11.000 5.697 5.697 0.000 -0.394
174 O 2 6.000 2.648 2.648 -0.000 0.705
175 Cu 1 11.000 5.533 5.533 0.000 -0.066
176 O 2 6.000 2.650 2.650 0.000 0.700
177 O 2 6.000 2.750 2.750 -0.000 0.501
178 Cu 1 11.000 5.537 5.537 0.000 -0.073
179 O 2 6.000 2.666 2.666 0.000 0.669
180 O 2 6.000 2.749 2.749 0.000 0.501
181 Cu 1 11.000 5.674 5.674 0.000 -0.348
182 O 2 6.000 2.637 2.637 -0.000 0.726
183 Cu 1 11.000 5.665 5.665 0.000 -0.331
184 Cu 1 11.000 5.690 5.690 0.000 -0.380
185 Cu 1 11.000 5.680 5.680 0.000 -0.360
186 Cu 1 11.000 5.696 5.696 0.000 -0.392
187 O 2 6.000 2.637 2.637 0.000 0.726
188 O 2 6.000 2.753 2.753 -0.000 0.494
189 Cu 1 11.000 5.692 5.692 0.000 -0.383
190 Cu 1 11.000 5.516 5.516 0.000 -0.031
191 O 2 6.000 2.659 2.659 0.000 0.682
192 Cu 1 11.000 5.669 5.669 0.000 -0.339
193 O 2 6.000 2.635 2.635 -0.000 0.730
194 Cu 1 11.000 5.666 5.666 0.000 -0.332
195 Cu 1 11.000 5.695 5.695 0.000 -0.390
196 Cu 1 11.000 5.704 5.704 0.000 -0.409
197 O 2 6.000 2.647 2.647 -0.000 0.707
198 Cu 1 11.000 5.669 5.669 0.000 -0.337
199 Cu 1 11.000 5.680 5.680 0.000 -0.359
200 Cu 1 11.000 5.682 5.682 0.000 -0.363
201 Cu 1 11.000 5.698 5.698 0.000 -0.395
202 O 2 6.000 2.650 2.650 -0.000 0.700
203 Cu 1 11.000 5.537 5.537 0.000 -0.075
204 O 2 6.000 2.653 2.653 0.000 0.694
205 O 2 6.000 2.753 2.753 -0.000 0.495
206 Cu 1 11.000 5.675 5.675 0.000 -0.349
207 O 2 6.000 2.635 2.635 -0.000 0.731
208 Cu 1 11.000 5.674 5.674 0.000 -0.349
209 Cu 1 11.000 5.674 5.674 0.000 -0.349
210 Cu 1 11.000 5.676 5.676 0.000 -0.352
211 Cu 1 11.000 5.683 5.683 0.000 -0.366
212 Cu 1 11.000 5.671 5.671 0.000 -0.343
213 Cu 1 11.000 5.674 5.674 0.000 -0.348
214 O 2 6.000 2.753 2.753 -0.000 0.493
215 O 2 6.000 2.752 2.752 -0.000 0.495
216 O 2 6.000 2.749 2.749 -0.000 0.502
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.725
69 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.725
71 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.718
115 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.946 0.946 0.946 0.946 0.946 4.732
118 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.733
121 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.725
128 2 0.012 0.012 0.011 0.011 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.722
136 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.733
140 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.945 0.945 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.947 0.947 0.947 0.947 0.947 4.734
147 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.946 0.946 0.946 0.946 0.946 4.732
154 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.947 0.947 0.947 0.947 0.947 4.733
164 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.720
171 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.946 0.947 0.946 0.946 0.946 4.732
175 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.946 0.946 0.946 0.946 0.946 4.731
178 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.944 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.732
186 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.947 0.947 0.947 0.947 0.947 4.736
190 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.946 0.946 0.946 0.946 0.946 4.732
203 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.721
206 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.725
69 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.725
71 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.720
111 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.718
115 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.946 0.946 0.946 0.946 0.946 4.732
118 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.945 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.947 0.947 0.947 0.947 0.947 4.733
121 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.725
128 2 0.012 0.012 0.011 0.011 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.722
136 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.947 0.947 0.947 0.947 0.947 4.733
140 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.945 0.945 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.947 0.947 0.947 0.947 0.947 4.734
147 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.946 0.946 0.946 0.946 0.946 4.732
154 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.947 0.947 0.947 0.947 0.947 4.733
164 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.945 0.945 0.945 0.945 0.945 4.723
166 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.725
170 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.720
171 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.946 0.947 0.946 0.946 0.946 4.732
175 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.946 0.946 0.946 0.946 0.946 4.731
178 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.944 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.732
186 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.947 0.947 0.947 0.947 0.947 4.736
190 2 0.009 0.009 0.009 0.009 0.009 0.047
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.946 0.946 0.946 0.946 0.946 4.732
203 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.721
206 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.543037199671744
-------- Informations at step = 15 ------------
Optimization Method = BFGS
Total Energy = -8065.5430371997
Real energy change = 0.0329515185
Predicted change in energy = -0.0054896047
Scaling factor = 0.6885987031
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 328.928
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0258542084
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0094306655
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0018587617
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 16
--------------------------
Step is scaled; Scaling factor = 0.29849
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.9 0.01689507 -8065.4543876484 -8.07E+03
2 Broy./Diag. 0.10E+00 10.6 0.00208890 -8064.9846324089 4.70E-01
3 Broy./Diag. 0.10E+00 10.5 0.00753935 -8065.2591073194 -2.74E-01
4 Broy./Diag. 0.10E+00 10.7 0.00091176 -8065.6536855286 -3.95E-01
5 Broy./Diag. 0.10E+00 11.0 0.00146366 -8065.5971465649 5.65E-02
6 Broy./Diag. 0.10E+00 10.8 0.00062984 -8065.5454749617 5.17E-02
7 Broy./Diag. 0.10E+00 10.7 0.00088788 -8065.5199240770 2.56E-02
8 Broy./Diag. 0.10E+00 10.5 0.00029661 -8065.5051470364 1.48E-02
9 Broy./Diag. 0.10E+00 10.7 0.00018669 -8065.5168517000 -1.17E-02
10 Broy./Diag. 0.10E+00 10.9 0.00022757 -8065.5220964709 -5.24E-03
11 Broy./Diag. 0.10E+00 10.9 0.00008375 -8065.5168230530 5.27E-03
12 Broy./Diag. 0.10E+00 11.2 0.00007535 -8065.5139099573 2.91E-03
13 Broy./Diag. 0.10E+00 11.0 0.00001743 -8065.5090450152 4.86E-03
14 Broy./Diag. 0.10E+00 11.1 0.00003895 -8065.5104654668 -1.42E-03
15 Broy./Diag. 0.10E+00 11.0 0.00000554 -8065.5130020891 -2.54E-03
16 Broy./Diag. 0.10E+00 10.8 0.00002483 -8065.5118743308 1.13E-03
17 Broy./Diag. 0.10E+00 11.2 0.00000335 -8065.5088254561 3.05E-03
18 Broy./Diag. 0.10E+00 11.4 0.00001678 -8065.5085724247 2.53E-04
19 Broy./Diag. 0.10E+00 11.2 0.00000899 -8065.5084021419 1.70E-04
20 Broy./Diag. 0.10E+00 11.3 0.00001221 -8065.5090434045 -6.41E-04
21 Broy./Diag. 0.10E+00 11.0 0.00000699 -8065.5092047225 -1.61E-04
22 Broy./Diag. 0.10E+00 11.9 0.00000388 -8065.5084248187 7.80E-04
23 Broy./Diag. 0.10E+00 11.0 0.00000596 -8065.5079424101 4.82E-04
24 Broy./Diag. 0.10E+00 11.3 0.00000231 -8065.5078272497 1.15E-04
25 Broy./Diag. 0.10E+00 11.4 0.00000246 -8065.5080482680 -2.21E-04
26 Broy./Diag. 0.10E+00 12.0 0.00000118 -8065.5084383154 -3.90E-04
27 Broy./Diag. 0.10E+00 11.6 0.00000413 -8065.5084391639 -8.49E-07
28 Broy./Diag. 0.10E+00 11.9 0.00000078 -8065.5082686297 1.71E-04
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -2015.9997264625 0.0002735375
Core density on regular grids: 2015.9999819703 -0.0000180297
Total charge density on r-space grids: 0.0002555078
Total charge density g-space grids: 0.0002555078
Overlap energy of the core charge distribution: 0.00001604347175
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.90144614583460
Hartree energy: 1542.61489802139931
Exchange-correlation energy: -1374.83662808677559
Dispersion energy: -1.53732265951823
DFT+U energy: 11.23557474107184
Total energy: -8065.50826862970462
Integrated absolute spin density : 0.0003322292
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.369565 5.369564 0.260871 0.000000
2 O 2 3.239502 3.239503 -0.479005 -0.000001
3 O 2 3.237032 3.237030 -0.474062 0.000002
4 Cu 1 5.413640 5.413639 0.172721 0.000000
5 Cu 1 5.412691 5.412692 0.174617 -0.000001
6 Cu 1 5.412906 5.412906 0.174188 0.000000
7 O 2 3.242085 3.242085 -0.484170 -0.000000
8 Cu 1 5.292393 5.292392 0.415215 0.000000
9 Cu 1 5.385193 5.385193 0.229613 -0.000000
10 Cu 1 5.388295 5.388296 0.223409 -0.000001
11 Cu 1 5.384947 5.384947 0.230107 -0.000000
12 O 2 3.236117 3.236117 -0.472234 0.000000
13 Cu 1 5.413020 5.413020 0.173960 -0.000000
14 Cu 1 5.412270 5.412270 0.175460 -0.000001
15 O 2 3.242136 3.242134 -0.484269 0.000002
16 Cu 1 5.412726 5.412726 0.174548 0.000000
17 Cu 1 5.412637 5.412637 0.174726 -0.000000
18 Cu 1 5.412731 5.412731 0.174538 -0.000000
19 O 2 3.242213 3.242213 -0.484426 0.000001
20 Cu 1 5.292910 5.292910 0.414181 0.000000
21 Cu 1 5.384241 5.384241 0.231518 -0.000000
22 Cu 1 5.384217 5.384218 0.231565 -0.000001
23 Cu 1 5.385551 5.385551 0.228898 -0.000000
24 O 2 3.234930 3.234930 -0.469860 0.000000
25 Cu 1 5.371967 5.371966 0.256067 0.000001
26 O 2 3.239501 3.239502 -0.479003 -0.000001
27 O 2 3.237148 3.237147 -0.474295 0.000001
28 Cu 1 5.292272 5.292272 0.415456 -0.000001
29 Cu 1 5.384629 5.384631 0.230740 -0.000001
30 Cu 1 5.388192 5.388193 0.223615 -0.000001
31 Cu 1 5.386559 5.386559 0.226882 -0.000001
32 O 2 3.235963 3.235962 -0.471924 0.000001
33 Cu 1 5.376673 5.376673 0.246653 0.000000
34 O 2 3.240731 3.240731 -0.481462 -0.000001
35 O 2 3.234035 3.234034 -0.468069 0.000001
36 Cu 1 5.413057 5.413057 0.173885 -0.000000
37 O 2 3.235805 3.235803 -0.471608 0.000002
38 Cu 1 5.413325 5.413325 0.173351 -0.000000
39 Cu 1 5.413392 5.413392 0.173216 0.000000
40 Cu 1 5.412587 5.412587 0.174826 -0.000000
41 O 2 3.242175 3.242175 -0.484350 0.000000
42 Cu 1 5.292824 5.292824 0.414352 -0.000000
43 Cu 1 5.383201 5.383201 0.233598 -0.000000
44 Cu 1 5.387269 5.387270 0.225461 -0.000001
45 Cu 1 5.385323 5.385323 0.229354 -0.000000
46 O 2 3.235604 3.235604 -0.471208 0.000001
47 Cu 1 5.369313 5.369313 0.261374 0.000000
48 O 2 3.239510 3.239511 -0.479021 -0.000000
49 Cu 1 5.412650 5.412650 0.174699 0.000000
50 Cu 1 5.412530 5.412530 0.174940 0.000000
51 O 2 3.242115 3.242115 -0.484231 0.000000
52 Cu 1 5.292588 5.292589 0.414823 -0.000001
53 Cu 1 5.382707 5.382708 0.234585 -0.000000
54 Cu 1 5.385437 5.385438 0.229124 -0.000001
55 Cu 1 5.384948 5.384950 0.230102 -0.000001
56 O 2 3.236804 3.236803 -0.473607 0.000001
57 Cu 1 5.376313 5.376313 0.247374 0.000000
58 O 2 3.240719 3.240719 -0.481439 -0.000000
59 O 2 3.238034 3.238033 -0.476068 0.000001
60 Cu 1 5.413152 5.413153 0.173695 -0.000000
61 Cu 1 5.412975 5.412976 0.174049 -0.000000
62 Cu 1 5.412381 5.412381 0.175239 0.000000
63 O 2 3.242171 3.242170 -0.484342 0.000001
64 Cu 1 5.370450 5.370450 0.259099 0.000000
65 O 2 3.239722 3.239721 -0.479443 0.000000
66 O 2 3.236296 3.236295 -0.472591 0.000001
67 Cu 1 5.412762 5.412762 0.174476 -0.000000
68 Cu 1 5.292250 5.292250 0.415501 -0.000000
69 Cu 1 5.385149 5.385150 0.229701 -0.000000
70 Cu 1 5.387524 5.387524 0.224952 -0.000001
71 Cu 1 5.385536 5.385536 0.228928 -0.000000
72 O 2 3.236405 3.236405 -0.472810 0.000001
73 Cu 1 5.387265 5.387265 0.225470 -0.000000
74 Cu 1 5.371325 5.371324 0.257351 0.000001
75 O 2 3.239937 3.239937 -0.479874 -0.000000
76 O 2 3.236460 3.236459 -0.472920 0.000001
77 Cu 1 5.374528 5.374528 0.250944 0.000000
78 O 2 3.240216 3.240216 -0.480431 -0.000000
79 O 2 3.235137 3.235136 -0.470273 0.000001
80 Cu 1 5.384374 5.384375 0.231252 -0.000001
81 O 2 3.236760 3.236758 -0.473519 0.000002
82 Cu 1 5.383486 5.383486 0.233028 -0.000000
83 Cu 1 5.373445 5.373445 0.253110 0.000000
84 O 2 3.240389 3.240389 -0.480778 -0.000000
85 Cu 1 5.292640 5.292640 0.414721 -0.000000
86 Cu 1 5.387480 5.387482 0.225038 -0.000001
87 Cu 1 5.384555 5.384556 0.230889 -0.000000
88 O 2 3.235317 3.235316 -0.470633 0.000001
89 Cu 1 5.412886 5.412886 0.174228 -0.000000
90 Cu 1 5.412863 5.412863 0.174274 0.000000
91 Cu 1 5.412744 5.412744 0.174511 0.000000
92 O 2 3.242218 3.242218 -0.484436 0.000001
93 Cu 1 5.413016 5.413016 0.173967 -0.000000
94 Cu 1 5.412779 5.412778 0.174443 0.000001
95 O 2 3.242135 3.242135 -0.484270 -0.000000
96 Cu 1 5.413438 5.413437 0.173125 0.000000
97 Cu 1 5.413156 5.413156 0.173688 0.000001
98 Cu 1 5.412578 5.412577 0.174845 0.000000
99 O 2 3.242089 3.242090 -0.484179 -0.000000
100 Cu 1 5.292565 5.292565 0.414870 -0.000000
101 Cu 1 5.385854 5.385855 0.228291 -0.000001
102 Cu 1 5.387516 5.387517 0.224967 -0.000000
103 O 2 3.234985 3.234984 -0.469969 0.000001
104 Cu 1 5.412678 5.412678 0.174645 -0.000000
105 Cu 1 5.292291 5.292291 0.415418 -0.000000
106 Cu 1 5.389414 5.389414 0.221172 -0.000000
107 Cu 1 5.383971 5.383971 0.232058 -0.000001
108 O 2 3.236089 3.236089 -0.472178 0.000001
109 Cu 1 5.388768 5.388769 0.222463 -0.000000
110 Cu 1 5.390683 5.390683 0.218634 -0.000000
111 Cu 1 5.384649 5.384649 0.230703 0.000000
112 O 2 3.230808 3.230807 -0.461614 0.000001
113 Cu 1 5.384204 5.384205 0.231591 -0.000001
114 Cu 1 5.409821 5.409820 0.180360 0.000001
115 Cu 1 5.391610 5.391610 0.216780 0.000000
116 Cu 1 5.399918 5.399917 0.200165 0.000001
117 O 2 3.250842 3.250842 -0.501684 0.000000
118 Cu 1 5.288183 5.288184 0.423633 -0.000001
119 O 2 3.235882 3.235881 -0.471763 0.000000
120 Cu 1 5.382860 5.382860 0.234279 0.000000
121 Cu 1 5.282491 5.282492 0.435017 -0.000001
122 O 2 3.232891 3.232890 -0.465781 0.000001
123 Cu 1 5.386909 5.386909 0.226182 -0.000000
124 Cu 1 5.383796 5.383796 0.232408 -0.000000
125 Cu 1 5.397519 5.397519 0.204962 -0.000000
126 O 2 3.227809 3.227809 -0.455618 0.000000
127 Cu 1 5.389737 5.389738 0.220525 -0.000001
128 Cu 1 5.409237 5.409236 0.181527 0.000001
129 Cu 1 5.395740 5.395741 0.208519 -0.000001
130 O 2 3.250409 3.250408 -0.500817 0.000000
131 Cu 1 5.384343 5.384344 0.231313 -0.000000
132 Cu 1 5.379104 5.379104 0.241791 -0.000000
133 Cu 1 5.392442 5.392443 0.215115 -0.000001
134 O 2 3.227446 3.227445 -0.454891 0.000001
135 Cu 1 5.388968 5.388968 0.222064 0.000000
136 Cu 1 5.407723 5.407723 0.184554 0.000000
137 Cu 1 5.401807 5.401807 0.196386 0.000000
138 Cu 1 5.407250 5.407249 0.185501 0.000001
139 O 2 3.248245 3.248245 -0.496490 -0.000000
140 Cu 1 5.290155 5.290155 0.419690 -0.000001
141 O 2 3.233596 3.233596 -0.467192 0.000001
142 Cu 1 5.392032 5.392033 0.215935 -0.000001
143 Cu 1 5.413245 5.413245 0.173509 -0.000000
144 Cu 1 5.392271 5.392270 0.215459 0.000001
145 Cu 1 5.400935 5.400935 0.198130 0.000000
146 O 2 3.247341 3.247341 -0.494682 0.000000
147 Cu 1 5.281100 5.281100 0.437801 0.000000
148 O 2 3.233339 3.233338 -0.466677 0.000000
149 O 2 3.232835 3.232836 -0.465670 -0.000001
150 Cu 1 5.383565 5.383565 0.232870 -0.000000
151 Cu 1 5.384553 5.384553 0.230894 -0.000001
152 Cu 1 5.398541 5.398542 0.202916 -0.000001
153 O 2 3.230858 3.230856 -0.461714 0.000001
154 Cu 1 5.287913 5.287914 0.424174 -0.000001
155 O 2 3.236133 3.236132 -0.472265 0.000001
156 O 2 3.238400 3.238401 -0.476801 -0.000001
157 Cu 1 5.383155 5.383154 0.233691 0.000001
158 Cu 1 5.392109 5.392109 0.215783 -0.000000
159 Cu 1 5.383816 5.383817 0.232367 -0.000000
160 Cu 1 5.394224 5.394224 0.211552 -0.000001
161 O 2 3.227542 3.227541 -0.455084 0.000001
162 Cu 1 5.382481 5.382481 0.235037 -0.000000
163 Cu 1 5.403437 5.403437 0.193126 0.000000
164 Cu 1 5.398728 5.398727 0.202545 0.000001
165 O 2 3.250989 3.250990 -0.501979 -0.000000
166 Cu 1 5.385161 5.385161 0.229678 -0.000000
167 Cu 1 5.392610 5.392612 0.214778 -0.000001
168 Cu 1 5.390149 5.390150 0.219701 -0.000001
169 O 2 3.230372 3.230372 -0.460744 0.000001
170 Cu 1 5.387698 5.387699 0.224604 -0.000001
171 Cu 1 5.400431 5.400430 0.199139 0.000001
172 Cu 1 5.387928 5.387928 0.224143 -0.000000
173 Cu 1 5.408288 5.408288 0.183424 0.000000
174 O 2 3.249846 3.249846 -0.499691 0.000000
175 Cu 1 5.292694 5.292695 0.414611 -0.000001
176 O 2 3.231879 3.231878 -0.463757 0.000001
177 O 2 3.235237 3.235237 -0.470474 -0.000000
178 Cu 1 5.290014 5.290014 0.419972 -0.000001
179 O 2 3.234993 3.234992 -0.469985 0.000001
180 O 2 3.233710 3.233711 -0.467421 -0.000001
181 Cu 1 5.390750 5.390750 0.218500 -0.000000
182 O 2 3.231351 3.231350 -0.462701 0.000000
183 Cu 1 5.381854 5.381854 0.236292 -0.000000
184 Cu 1 5.411489 5.411488 0.177022 0.000001
185 Cu 1 5.383611 5.383611 0.232778 0.000001
186 Cu 1 5.399137 5.399137 0.201727 0.000000
187 O 2 3.249287 3.249287 -0.498575 0.000000
188 O 2 3.233583 3.233585 -0.467167 -0.000002
189 Cu 1 5.391815 5.391815 0.216369 0.000000
190 Cu 1 5.284181 5.284182 0.431637 -0.000000
191 O 2 3.233651 3.233651 -0.467302 0.000001
192 Cu 1 5.386224 5.386224 0.227551 -0.000000
193 O 2 3.229617 3.229617 -0.459234 0.000001
194 Cu 1 5.385258 5.385260 0.229483 -0.000002
195 Cu 1 5.409937 5.409937 0.180126 0.000000
196 Cu 1 5.403075 5.403074 0.193851 0.000001
197 O 2 3.247675 3.247674 -0.495349 0.000000
198 Cu 1 5.389038 5.389039 0.221923 -0.000001
199 Cu 1 5.392745 5.392744 0.214511 0.000000
200 Cu 1 5.391148 5.391147 0.217705 0.000001
201 Cu 1 5.406818 5.406818 0.186364 0.000000
202 O 2 3.249654 3.249654 -0.499308 0.000000
203 Cu 1 5.294225 5.294226 0.411549 -0.000000
204 O 2 3.228265 3.228264 -0.456529 0.000001
205 O 2 3.235594 3.235595 -0.471189 -0.000001
206 Cu 1 5.390642 5.390643 0.218715 -0.000001
207 O 2 3.229821 3.229821 -0.459642 0.000001
208 Cu 1 5.384812 5.384812 0.230376 0.000000
209 Cu 1 5.390138 5.390138 0.219724 -0.000000
210 Cu 1 5.383983 5.383983 0.232034 -0.000000
211 Cu 1 5.393103 5.393103 0.213794 -0.000000
212 Cu 1 5.381767 5.381767 0.236466 -0.000000
213 Cu 1 5.390477 5.390478 0.219045 -0.000001
214 O 2 3.232208 3.232209 -0.464417 -0.000001
215 O 2 3.236089 3.236089 -0.472178 0.000000
216 O 2 3.235379 3.235381 -0.470760 -0.000002
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.688 5.688 -0.000 -0.375
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.629 2.629 0.000 0.743
4 Cu 1 11.000 5.714 5.714 0.000 -0.429
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.428
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.499 5.499 0.000 0.002
9 Cu 1 11.000 5.690 5.690 -0.000 -0.380
10 Cu 1 11.000 5.690 5.690 -0.000 -0.380
11 Cu 1 11.000 5.691 5.691 -0.000 -0.382
12 O 2 6.000 2.621 2.621 0.000 0.758
13 Cu 1 11.000 5.714 5.714 -0.000 -0.428
14 Cu 1 11.000 5.714 5.714 -0.000 -0.428
15 O 2 6.000 2.735 2.735 0.000 0.529
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.714 5.714 -0.000 -0.428
18 Cu 1 11.000 5.714 5.714 -0.000 -0.428
19 O 2 6.000 2.735 2.735 -0.000 0.529
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.690 5.690 -0.000 -0.379
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.690 5.690 -0.000 -0.381
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.690 5.690 -0.000 -0.379
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.628 2.628 0.000 0.744
28 Cu 1 11.000 5.499 5.499 -0.000 0.003
29 Cu 1 11.000 5.691 5.691 -0.000 -0.382
30 Cu 1 11.000 5.690 5.690 -0.000 -0.381
31 Cu 1 11.000 5.691 5.691 -0.000 -0.381
32 O 2 6.000 2.621 2.621 0.000 0.758
33 Cu 1 11.000 5.694 5.694 -0.000 -0.388
34 O 2 6.000 2.620 2.620 -0.000 0.759
35 O 2 6.000 2.627 2.627 0.000 0.746
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.628 2.628 0.000 0.744
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.428
41 O 2 6.000 2.735 2.735 0.000 0.529
42 Cu 1 11.000 5.499 5.499 -0.000 0.002
43 Cu 1 11.000 5.691 5.691 -0.000 -0.382
44 Cu 1 11.000 5.690 5.690 -0.000 -0.379
45 Cu 1 11.000 5.691 5.691 -0.000 -0.382
46 O 2 6.000 2.621 2.621 0.000 0.758
47 Cu 1 11.000 5.687 5.687 -0.000 -0.374
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.428
50 Cu 1 11.000 5.714 5.714 -0.000 -0.428
51 O 2 6.000 2.735 2.735 -0.000 0.529
52 Cu 1 11.000 5.499 5.499 -0.000 0.002
53 Cu 1 11.000 5.691 5.691 -0.000 -0.381
54 Cu 1 11.000 5.690 5.690 -0.000 -0.380
55 Cu 1 11.000 5.691 5.691 -0.000 -0.382
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.698 5.698 -0.000 -0.396
58 O 2 6.000 2.620 2.620 0.000 0.759
59 O 2 6.000 2.629 2.629 0.000 0.743
60 Cu 1 11.000 5.714 5.714 -0.000 -0.428
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.529
64 Cu 1 11.000 5.689 5.689 -0.000 -0.378
65 O 2 6.000 2.620 2.620 0.000 0.760
66 O 2 6.000 2.628 2.628 0.000 0.744
67 Cu 1 11.000 5.714 5.714 -0.000 -0.428
68 Cu 1 11.000 5.499 5.499 -0.000 0.002
69 Cu 1 11.000 5.691 5.691 -0.000 -0.381
70 Cu 1 11.000 5.691 5.691 -0.000 -0.382
71 Cu 1 11.000 5.691 5.691 -0.000 -0.382
72 O 2 6.000 2.621 2.621 0.000 0.758
73 Cu 1 11.000 5.690 5.690 -0.000 -0.380
74 Cu 1 11.000 5.692 5.692 -0.000 -0.384
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.628 2.628 0.000 0.743
77 Cu 1 11.000 5.693 5.693 -0.000 -0.386
78 O 2 6.000 2.620 2.620 0.000 0.759
79 O 2 6.000 2.630 2.630 0.000 0.740
80 Cu 1 11.000 5.690 5.690 -0.000 -0.380
81 O 2 6.000 2.628 2.628 0.000 0.744
82 Cu 1 11.000 5.691 5.691 -0.000 -0.383
83 Cu 1 11.000 5.691 5.691 -0.000 -0.382
84 O 2 6.000 2.620 2.620 -0.000 0.759
85 Cu 1 11.000 5.499 5.499 0.000 0.002
86 Cu 1 11.000 5.690 5.690 -0.000 -0.380
87 Cu 1 11.000 5.691 5.691 -0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.758
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.714 5.714 0.000 -0.428
91 Cu 1 11.000 5.714 5.714 -0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.529
93 Cu 1 11.000 5.714 5.714 -0.000 -0.428
94 Cu 1 11.000 5.714 5.714 0.000 -0.428
95 O 2 6.000 2.735 2.735 -0.000 0.529
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.499 5.499 -0.000 0.002
101 Cu 1 11.000 5.690 5.690 -0.000 -0.380
102 Cu 1 11.000 5.690 5.690 -0.000 -0.380
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.428
105 Cu 1 11.000 5.499 5.499 -0.000 0.003
106 Cu 1 11.000 5.690 5.690 -0.000 -0.380
107 Cu 1 11.000 5.691 5.691 -0.000 -0.382
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.669 5.669 -0.000 -0.338
110 Cu 1 11.000 5.679 5.679 -0.000 -0.359
111 Cu 1 11.000 5.670 5.670 -0.000 -0.340
112 O 2 6.000 2.642 2.642 0.000 0.716
113 Cu 1 11.000 5.667 5.667 -0.000 -0.334
114 Cu 1 11.000 5.693 5.693 -0.000 -0.385
115 Cu 1 11.000 5.685 5.685 -0.000 -0.370
116 Cu 1 11.000 5.695 5.695 -0.000 -0.390
117 O 2 6.000 2.643 2.643 0.000 0.715
118 Cu 1 11.000 5.535 5.535 -0.000 -0.071
119 O 2 6.000 2.662 2.662 0.000 0.675
120 Cu 1 11.000 5.680 5.680 -0.000 -0.359
121 Cu 1 11.000 5.533 5.533 -0.000 -0.066
122 O 2 6.000 2.668 2.668 0.000 0.663
123 Cu 1 11.000 5.668 5.668 -0.000 -0.335
124 Cu 1 11.000 5.670 5.670 -0.000 -0.340
125 Cu 1 11.000 5.686 5.686 -0.000 -0.372
126 O 2 6.000 2.640 2.640 0.000 0.719
127 Cu 1 11.000 5.669 5.669 -0.000 -0.337
128 Cu 1 11.000 5.694 5.694 -0.000 -0.389
129 Cu 1 11.000 5.703 5.703 -0.000 -0.406
130 O 2 6.000 2.645 2.645 0.000 0.710
131 Cu 1 11.000 5.673 5.673 -0.000 -0.347
132 Cu 1 11.000 5.668 5.668 -0.000 -0.336
133 Cu 1 11.000 5.675 5.675 -0.000 -0.349
134 O 2 6.000 2.630 2.630 0.000 0.740
135 Cu 1 11.000 5.668 5.668 -0.000 -0.336
136 Cu 1 11.000 5.686 5.686 -0.000 -0.371
137 Cu 1 11.000 5.695 5.695 -0.000 -0.390
138 Cu 1 11.000 5.702 5.702 -0.000 -0.404
139 O 2 6.000 2.646 2.646 0.000 0.709
140 Cu 1 11.000 5.530 5.530 -0.000 -0.060
141 O 2 6.000 2.664 2.664 0.000 0.672
142 Cu 1 11.000 5.669 5.669 -0.000 -0.338
143 Cu 1 11.000 5.700 5.700 -0.000 -0.400
144 Cu 1 11.000 5.686 5.686 -0.000 -0.372
145 Cu 1 11.000 5.702 5.702 -0.000 -0.404
146 O 2 6.000 2.645 2.645 0.000 0.710
147 Cu 1 11.000 5.522 5.522 -0.000 -0.044
148 O 2 6.000 2.668 2.668 0.000 0.663
149 O 2 6.000 2.755 2.755 0.000 0.489
150 Cu 1 11.000 5.665 5.665 -0.000 -0.330
151 Cu 1 11.000 5.671 5.671 -0.000 -0.342
152 Cu 1 11.000 5.682 5.682 -0.000 -0.363
153 O 2 6.000 2.644 2.644 0.000 0.711
154 Cu 1 11.000 5.541 5.541 -0.000 -0.082
155 O 2 6.000 2.675 2.675 0.000 0.651
156 O 2 6.000 2.751 2.751 0.000 0.499
157 Cu 1 11.000 5.675 5.675 -0.000 -0.350
158 Cu 1 11.000 5.681 5.681 -0.000 -0.361
159 Cu 1 11.000 5.671 5.671 -0.000 -0.341
160 Cu 1 11.000 5.681 5.681 -0.000 -0.363
161 O 2 6.000 2.630 2.630 0.000 0.741
162 Cu 1 11.000 5.666 5.666 -0.000 -0.331
163 Cu 1 11.000 5.694 5.694 -0.000 -0.388
164 Cu 1 11.000 5.697 5.697 -0.000 -0.393
165 O 2 6.000 2.642 2.642 0.000 0.716
166 Cu 1 11.000 5.665 5.665 -0.000 -0.330
167 Cu 1 11.000 5.679 5.679 -0.000 -0.357
168 Cu 1 11.000 5.667 5.667 -0.000 -0.334
169 O 2 6.000 2.642 2.642 0.000 0.716
170 Cu 1 11.000 5.669 5.669 -0.000 -0.339
171 Cu 1 11.000 5.678 5.678 -0.000 -0.356
172 Cu 1 11.000 5.686 5.686 -0.000 -0.373
173 Cu 1 11.000 5.693 5.693 -0.000 -0.387
174 O 2 6.000 2.646 2.646 0.000 0.708
175 Cu 1 11.000 5.541 5.541 -0.000 -0.082
176 O 2 6.000 2.653 2.653 0.000 0.694
177 O 2 6.000 2.749 2.749 0.000 0.503
178 Cu 1 11.000 5.543 5.543 -0.000 -0.087
179 O 2 6.000 2.668 2.668 0.000 0.663
180 O 2 6.000 2.749 2.749 -0.000 0.501
181 Cu 1 11.000 5.673 5.673 -0.000 -0.346
182 O 2 6.000 2.640 2.640 0.000 0.720
183 Cu 1 11.000 5.664 5.664 -0.000 -0.328
184 Cu 1 11.000 5.689 5.689 -0.000 -0.377
185 Cu 1 11.000 5.676 5.676 -0.000 -0.352
186 Cu 1 11.000 5.695 5.695 -0.000 -0.390
187 O 2 6.000 2.634 2.634 0.000 0.731
188 O 2 6.000 2.753 2.753 -0.000 0.494
189 Cu 1 11.000 5.688 5.688 -0.000 -0.377
190 Cu 1 11.000 5.520 5.520 -0.000 -0.041
191 O 2 6.000 2.664 2.664 0.000 0.671
192 Cu 1 11.000 5.668 5.668 -0.000 -0.337
193 O 2 6.000 2.637 2.637 0.000 0.726
194 Cu 1 11.000 5.664 5.664 -0.000 -0.327
195 Cu 1 11.000 5.692 5.692 -0.000 -0.385
196 Cu 1 11.000 5.705 5.705 -0.000 -0.411
197 O 2 6.000 2.646 2.646 0.000 0.709
198 Cu 1 11.000 5.668 5.668 -0.000 -0.336
199 Cu 1 11.000 5.676 5.676 -0.000 -0.352
200 Cu 1 11.000 5.679 5.679 -0.000 -0.359
201 Cu 1 11.000 5.695 5.695 -0.000 -0.390
202 O 2 6.000 2.649 2.649 0.000 0.703
203 Cu 1 11.000 5.544 5.544 -0.000 -0.089
204 O 2 6.000 2.654 2.654 0.000 0.692
205 O 2 6.000 2.755 2.755 0.000 0.489
206 Cu 1 11.000 5.675 5.675 -0.000 -0.350
207 O 2 6.000 2.636 2.636 0.000 0.727
208 Cu 1 11.000 5.673 5.673 -0.000 -0.347
209 Cu 1 11.000 5.671 5.671 -0.000 -0.343
210 Cu 1 11.000 5.675 5.675 -0.000 -0.350
211 Cu 1 11.000 5.682 5.682 -0.000 -0.364
212 Cu 1 11.000 5.669 5.669 -0.000 -0.338
213 Cu 1 11.000 5.671 5.671 -0.000 -0.342
214 O 2 6.000 2.754 2.754 -0.000 0.491
215 O 2 6.000 2.753 2.753 0.000 0.494
216 O 2 6.000 2.750 2.750 -0.000 0.499
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.725
69 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.725
71 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.718
115 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.946 0.946 0.946 0.946 0.946 4.731
118 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.946 0.946 0.946 0.946 0.946 4.732
121 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.725
128 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.720
136 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.946 0.946 0.946 0.946 0.946 4.732
140 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.945 0.945 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.718
144 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.947 0.947 0.947 0.947 0.947 4.733
147 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.946 0.946 0.946 0.946 0.946 4.731
154 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.947 0.947 0.947 0.947 0.947 4.733
164 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.722
166 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.718
168 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.719
171 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.946 0.946 0.946 0.946 0.946 4.731
175 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.946 0.946 0.946 0.946 0.946 4.729
178 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.947 0.947 0.947 0.947 0.947 4.733
186 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.947 0.947 0.947 0.947 0.947 4.734
190 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.011 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.944 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.721
200 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.946 0.946 0.946 0.946 0.946 4.731
203 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.721
206 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.724
23 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.725
69 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.725
71 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.718
115 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.946 0.946 0.946 0.946 0.946 4.731
118 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.945 0.945 0.945 0.945 4.723
120 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.946 0.946 0.946 0.946 0.946 4.732
121 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.725
128 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.720
136 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.946 0.946 0.946 0.946 0.946 4.732
140 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.945 0.945 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.718
144 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.947 0.947 0.947 0.947 0.947 4.733
147 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.946 0.946 0.946 0.946 0.946 4.731
154 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.947 0.947 0.947 0.947 0.947 4.733
164 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.722
166 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.718
168 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.719
171 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.946 0.946 0.946 0.946 0.946 4.731
175 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.946 0.946 0.946 0.946 0.946 4.729
178 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.947 0.947 0.947 0.947 0.947 4.733
186 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.947 0.947 0.947 0.947 0.947 4.734
190 2 0.010 0.010 0.010 0.010 0.010 0.049
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.011 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.944 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.721
200 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.946 0.946 0.946 0.946 0.946 4.731
203 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.721
206 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.508259864546744
-------- Informations at step = 16 ------------
Optimization Method = BFGS
Total Energy = -8065.5082598645
Real energy change = 0.0347773351
Predicted change in energy = -0.0041897203
Scaling factor = 0.2984926330
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 327.183
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0257119332
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0124972917
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0022425992
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 17
--------------------------
Step is scaled; Scaling factor = 0.67703
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.8 0.00943140 -8065.4845160445 -8.07E+03
2 Broy./Diag. 0.10E+00 10.5 0.00140994 -8065.6510374243 -1.67E-01
3 Broy./Diag. 0.10E+00 10.8 0.00468752 -8065.5511241520 9.99E-02
4 Broy./Diag. 0.10E+00 10.4 0.00047844 -8065.4046332019 1.46E-01
5 Broy./Diag. 0.10E+00 10.9 0.00073924 -8065.4265016190 -2.19E-02
6 Broy./Diag. 0.10E+00 10.7 0.00033246 -8065.4488059699 -2.23E-02
7 Broy./Diag. 0.10E+00 11.1 0.00042156 -8065.4632747465 -1.45E-02
8 Broy./Diag. 0.10E+00 11.2 0.00019752 -8065.4708686163 -7.59E-03
9 Broy./Diag. 0.10E+00 10.9 0.00011110 -8065.4653657061 5.50E-03
10 Broy./Diag. 0.10E+00 10.7 0.00009261 -8065.4633500281 2.02E-03
11 Broy./Diag. 0.10E+00 10.6 0.00003112 -8065.4663286694 -2.98E-03
12 Broy./Diag. 0.10E+00 10.6 0.00003392 -8065.4676817068 -1.35E-03
13 Broy./Diag. 0.10E+00 11.0 0.00000663 -8065.4702157563 -2.53E-03
14 Broy./Diag. 0.10E+00 10.9 0.00002878 -8065.4695064295 7.09E-04
15 Broy./Diag. 0.10E+00 10.9 0.00000370 -8065.4683245241 1.18E-03
16 Broy./Diag. 0.10E+00 11.6 0.00002027 -8065.4689696382 -6.45E-04
17 Broy./Diag. 0.10E+00 11.2 0.00000376 -8065.4708465709 -1.88E-03
18 Broy./Diag. 0.10E+00 10.9 0.00001701 -8065.4711004780 -2.54E-04
19 Broy./Diag. 0.10E+00 10.9 0.00000580 -8065.4713297865 -2.29E-04
20 Broy./Diag. 0.10E+00 11.2 0.00000795 -8065.4708934953 4.36E-04
21 Broy./Diag. 0.10E+00 10.7 0.00000403 -8065.4707617570 1.32E-04
22 Broy./Diag. 0.10E+00 11.9 0.00000280 -8065.4711895707 -4.28E-04
23 Broy./Diag. 0.10E+00 11.4 0.00000300 -8065.4714607908 -2.71E-04
24 Broy./Diag. 0.10E+00 11.5 0.00000206 -8065.4715268802 -6.61E-05
25 Broy./Diag. 0.10E+00 11.7 0.00000169 -8065.4713858020 1.41E-04
26 Broy./Diag. 0.10E+00 11.3 0.00000066 -8065.4711143840 2.71E-04
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -2015.9997262573 0.0002737427
Core density on regular grids: 2015.9999819623 -0.0000180377
Total charge density on r-space grids: 0.0002557050
Total charge density g-space grids: 0.0002557050
Overlap energy of the core charge distribution: 0.00001653574470
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.95265708017723
Hartree energy: 1542.63271966547836
Exchange-correlation energy: -1374.87772689274425
Dispersion energy: -1.53970643947793
DFT+U energy: 11.24717850197071
Total energy: -8065.47111438404045
Integrated absolute spin density : 0.0002206942
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.369138 5.369138 0.261724 -0.000000
2 O 2 3.239365 3.239365 -0.478730 0.000000
3 O 2 3.236822 3.236822 -0.473645 -0.000000
4 Cu 1 5.413748 5.413748 0.172503 0.000000
5 Cu 1 5.412656 5.412655 0.174689 0.000000
6 Cu 1 5.412919 5.412919 0.174163 0.000000
7 O 2 3.242032 3.242033 -0.484064 -0.000001
8 Cu 1 5.292221 5.292221 0.415559 -0.000000
9 Cu 1 5.385580 5.385580 0.228840 -0.000000
10 Cu 1 5.389411 5.389411 0.221178 0.000001
11 Cu 1 5.385215 5.385216 0.229569 -0.000000
12 O 2 3.236036 3.236036 -0.472072 -0.000000
13 Cu 1 5.413026 5.413026 0.173948 -0.000000
14 Cu 1 5.412179 5.412179 0.175642 0.000000
15 O 2 3.242082 3.242083 -0.484166 -0.000001
16 Cu 1 5.412679 5.412679 0.174642 -0.000000
17 Cu 1 5.412675 5.412675 0.174649 -0.000000
18 Cu 1 5.412822 5.412822 0.174355 0.000000
19 O 2 3.242145 3.242146 -0.484291 -0.000001
20 Cu 1 5.292822 5.292822 0.414356 -0.000000
21 Cu 1 5.384636 5.384636 0.230729 0.000000
22 Cu 1 5.384422 5.384421 0.231157 0.000001
23 Cu 1 5.385946 5.385946 0.228109 0.000000
24 O 2 3.234698 3.234698 -0.469397 -0.000000
25 Cu 1 5.372354 5.372355 0.255292 -0.000001
26 O 2 3.239414 3.239413 -0.478827 0.000001
27 O 2 3.236917 3.236917 -0.473834 0.000000
28 Cu 1 5.292060 5.292060 0.415880 0.000000
29 Cu 1 5.385385 5.385384 0.229231 0.000001
30 Cu 1 5.389337 5.389337 0.221326 0.000001
31 Cu 1 5.387055 5.387055 0.225890 0.000000
32 O 2 3.235761 3.235762 -0.471522 -0.000001
33 Cu 1 5.378021 5.378022 0.243956 -0.000001
34 O 2 3.240873 3.240872 -0.481745 0.000001
35 O 2 3.233761 3.233761 -0.467522 0.000000
36 Cu 1 5.413063 5.413063 0.173873 0.000000
37 O 2 3.235643 3.235642 -0.471285 0.000000
38 Cu 1 5.413380 5.413380 0.173240 -0.000000
39 Cu 1 5.413498 5.413498 0.173004 0.000000
40 Cu 1 5.412563 5.412563 0.174874 0.000000
41 O 2 3.242109 3.242109 -0.484218 -0.000000
42 Cu 1 5.292730 5.292730 0.414541 -0.000000
43 Cu 1 5.383593 5.383593 0.232815 0.000000
44 Cu 1 5.388110 5.388110 0.223780 0.000000
45 Cu 1 5.385981 5.385981 0.228037 0.000000
46 O 2 3.235380 3.235379 -0.470759 0.000000
47 Cu 1 5.369063 5.369063 0.261874 -0.000000
48 O 2 3.239424 3.239424 -0.478847 0.000000
49 Cu 1 5.412637 5.412637 0.174727 0.000000
50 Cu 1 5.412504 5.412504 0.174992 0.000000
51 O 2 3.242038 3.242039 -0.484077 -0.000002
52 Cu 1 5.292343 5.292344 0.415313 -0.000000
53 Cu 1 5.383128 5.383128 0.233744 0.000000
54 Cu 1 5.385886 5.385885 0.228229 0.000000
55 Cu 1 5.385482 5.385482 0.229036 0.000001
56 O 2 3.236705 3.236705 -0.473410 -0.000001
57 Cu 1 5.376875 5.376876 0.246250 -0.000001
58 O 2 3.240722 3.240721 -0.481443 0.000000
59 O 2 3.238262 3.238262 -0.476525 0.000000
60 Cu 1 5.413279 5.413279 0.173443 0.000000
61 Cu 1 5.413011 5.413011 0.173978 0.000000
62 Cu 1 5.412332 5.412332 0.175336 0.000000
63 O 2 3.242116 3.242118 -0.484235 -0.000002
64 Cu 1 5.369731 5.369731 0.260538 -0.000000
65 O 2 3.239572 3.239572 -0.479145 0.000000
66 O 2 3.235840 3.235840 -0.471680 -0.000000
67 Cu 1 5.412744 5.412744 0.174512 -0.000000
68 Cu 1 5.292099 5.292099 0.415801 0.000000
69 Cu 1 5.385987 5.385987 0.228026 0.000000
70 Cu 1 5.388398 5.388397 0.223204 0.000001
71 Cu 1 5.386111 5.386111 0.227778 0.000000
72 O 2 3.236259 3.236260 -0.472519 -0.000001
73 Cu 1 5.388216 5.388216 0.223567 0.000000
74 Cu 1 5.370484 5.370485 0.259031 -0.000001
75 O 2 3.239806 3.239806 -0.479612 0.000000
76 O 2 3.236422 3.236421 -0.472843 0.000000
77 Cu 1 5.374797 5.374798 0.250405 -0.000000
78 O 2 3.240132 3.240132 -0.480265 0.000000
79 O 2 3.234880 3.234879 -0.469759 0.000000
80 Cu 1 5.385251 5.385250 0.229499 0.000000
81 O 2 3.236514 3.236515 -0.473029 -0.000000
82 Cu 1 5.383828 5.383828 0.232344 0.000000
83 Cu 1 5.373945 5.373946 0.252109 -0.000001
84 O 2 3.240377 3.240377 -0.480754 0.000000
85 Cu 1 5.292561 5.292561 0.414877 -0.000000
86 Cu 1 5.388428 5.388427 0.223145 0.000001
87 Cu 1 5.384948 5.384948 0.230104 0.000000
88 O 2 3.235084 3.235084 -0.470169 0.000000
89 Cu 1 5.412926 5.412926 0.174148 0.000000
90 Cu 1 5.412924 5.412924 0.174151 0.000000
91 Cu 1 5.412770 5.412770 0.174460 -0.000000
92 O 2 3.242138 3.242139 -0.484278 -0.000001
93 Cu 1 5.413043 5.413043 0.173914 0.000000
94 Cu 1 5.412764 5.412764 0.174473 -0.000000
95 O 2 3.242038 3.242039 -0.484077 -0.000001
96 Cu 1 5.413449 5.413449 0.173102 -0.000000
97 Cu 1 5.413200 5.413200 0.173600 -0.000000
98 Cu 1 5.412494 5.412494 0.175012 -0.000000
99 O 2 3.242038 3.242038 -0.484076 -0.000000
100 Cu 1 5.292415 5.292415 0.415170 -0.000000
101 Cu 1 5.386140 5.386139 0.227721 0.000001
102 Cu 1 5.388255 5.388255 0.223490 0.000000
103 O 2 3.234665 3.234665 -0.469329 -0.000000
104 Cu 1 5.412602 5.412602 0.174796 -0.000000
105 Cu 1 5.292186 5.292186 0.415629 -0.000000
106 Cu 1 5.390273 5.390273 0.219454 0.000000
107 Cu 1 5.384107 5.384107 0.231786 0.000000
108 O 2 3.236031 3.236032 -0.472063 -0.000000
109 Cu 1 5.388299 5.388298 0.223403 0.000001
110 Cu 1 5.391671 5.391671 0.216658 0.000000
111 Cu 1 5.382563 5.382563 0.234874 0.000000
112 O 2 3.231146 3.231147 -0.462293 -0.000000
113 Cu 1 5.384342 5.384342 0.231316 -0.000001
114 Cu 1 5.408989 5.408990 0.182021 -0.000001
115 Cu 1 5.389129 5.389130 0.221740 -0.000001
116 Cu 1 5.400204 5.400206 0.199591 -0.000002
117 O 2 3.251390 3.251388 -0.502778 0.000002
118 Cu 1 5.291616 5.291616 0.416767 0.000000
119 O 2 3.237402 3.237402 -0.474804 -0.000000
120 Cu 1 5.379249 5.379250 0.241501 -0.000001
121 Cu 1 5.285030 5.285030 0.429940 0.000001
122 O 2 3.233036 3.233037 -0.466073 -0.000001
123 Cu 1 5.387197 5.387196 0.225607 0.000000
124 Cu 1 5.382500 5.382500 0.235000 -0.000000
125 Cu 1 5.397107 5.397107 0.205786 -0.000000
126 O 2 3.228724 3.228724 -0.457448 0.000001
127 Cu 1 5.390330 5.390330 0.219341 -0.000000
128 Cu 1 5.408200 5.408201 0.183599 -0.000001
129 Cu 1 5.395775 5.395776 0.208449 -0.000000
130 O 2 3.250115 3.250114 -0.500229 0.000001
131 Cu 1 5.384955 5.384956 0.230089 -0.000000
132 Cu 1 5.377544 5.377544 0.244912 -0.000000
133 Cu 1 5.389173 5.389173 0.221654 0.000000
134 O 2 3.227231 3.227231 -0.454463 0.000000
135 Cu 1 5.389296 5.389297 0.221408 -0.000001
136 Cu 1 5.406466 5.406467 0.187067 -0.000001
137 Cu 1 5.400397 5.400399 0.199204 -0.000001
138 Cu 1 5.406470 5.406472 0.187058 -0.000001
139 O 2 3.248990 3.248987 -0.497978 0.000003
140 Cu 1 5.292488 5.292487 0.415025 0.000000
141 O 2 3.234389 3.234390 -0.468779 -0.000001
142 Cu 1 5.392823 5.392823 0.214355 -0.000000
143 Cu 1 5.412296 5.412298 0.175406 -0.000002
144 Cu 1 5.385157 5.385158 0.229685 -0.000001
145 Cu 1 5.402176 5.402177 0.195647 -0.000001
146 O 2 3.248341 3.248339 -0.496681 0.000002
147 Cu 1 5.283668 5.283669 0.432663 -0.000000
148 O 2 3.234048 3.234048 -0.468096 0.000000
149 O 2 3.233228 3.233227 -0.466455 0.000001
150 Cu 1 5.382294 5.382293 0.235413 0.000001
151 Cu 1 5.384228 5.384226 0.231546 0.000001
152 Cu 1 5.397907 5.397907 0.204186 -0.000000
153 O 2 3.230786 3.230786 -0.461572 -0.000000
154 Cu 1 5.291645 5.291645 0.416710 0.000000
155 O 2 3.236509 3.236509 -0.473018 0.000001
156 O 2 3.239854 3.239851 -0.479705 0.000003
157 Cu 1 5.377657 5.377658 0.244686 -0.000001
158 Cu 1 5.392754 5.392755 0.214491 -0.000001
159 Cu 1 5.384107 5.384107 0.231786 0.000000
160 Cu 1 5.394002 5.394002 0.211995 0.000000
161 O 2 3.227905 3.227904 -0.455809 0.000001
162 Cu 1 5.382095 5.382096 0.235809 -0.000001
163 Cu 1 5.401690 5.401690 0.196620 -0.000001
164 Cu 1 5.398761 5.398763 0.202476 -0.000002
165 O 2 3.251568 3.251567 -0.503134 0.000001
166 Cu 1 5.386348 5.386347 0.227305 0.000000
167 Cu 1 5.392454 5.392453 0.215093 0.000001
168 Cu 1 5.389358 5.389358 0.221284 0.000000
169 O 2 3.231211 3.231211 -0.462423 -0.000000
170 Cu 1 5.388831 5.388831 0.222338 0.000000
171 Cu 1 5.397262 5.397263 0.205475 -0.000000
172 Cu 1 5.385886 5.385887 0.228226 -0.000001
173 Cu 1 5.407523 5.407524 0.184953 -0.000001
174 O 2 3.250376 3.250377 -0.500753 -0.000001
175 Cu 1 5.296562 5.296561 0.406877 0.000000
176 O 2 3.231736 3.231737 -0.463473 -0.000000
177 O 2 3.235665 3.235664 -0.471329 0.000002
178 Cu 1 5.293018 5.293017 0.413965 0.000000
179 O 2 3.235619 3.235619 -0.471238 -0.000000
180 O 2 3.234615 3.234614 -0.469230 0.000001
181 Cu 1 5.391436 5.391436 0.217128 -0.000000
182 O 2 3.232328 3.232326 -0.464654 0.000002
183 Cu 1 5.381523 5.381523 0.236954 -0.000000
184 Cu 1 5.410806 5.410808 0.178386 -0.000001
185 Cu 1 5.380092 5.380092 0.239816 -0.000001
186 Cu 1 5.398634 5.398635 0.202731 -0.000000
187 O 2 3.250050 3.250049 -0.500099 0.000001
188 O 2 3.233720 3.233718 -0.467438 0.000001
189 Cu 1 5.388253 5.388254 0.223493 -0.000000
190 Cu 1 5.286140 5.286139 0.427721 0.000001
191 O 2 3.234795 3.234797 -0.469592 -0.000002
192 Cu 1 5.385693 5.385693 0.228614 0.000000
193 O 2 3.230028 3.230027 -0.460055 0.000001
194 Cu 1 5.385411 5.385411 0.229179 0.000000
195 Cu 1 5.407924 5.407926 0.184150 -0.000002
196 Cu 1 5.403729 5.403731 0.192540 -0.000001
197 O 2 3.247752 3.247751 -0.495503 0.000001
198 Cu 1 5.389992 5.389992 0.220016 0.000001
199 Cu 1 5.391137 5.391137 0.217725 -0.000000
200 Cu 1 5.388914 5.388915 0.222171 -0.000001
201 Cu 1 5.406206 5.406206 0.187588 -0.000000
202 O 2 3.249543 3.249543 -0.499086 -0.000000
203 Cu 1 5.298067 5.298066 0.403867 0.000000
204 O 2 3.226927 3.226929 -0.453856 -0.000002
205 O 2 3.236488 3.236483 -0.472971 0.000005
206 Cu 1 5.390628 5.390628 0.218744 0.000000
207 O 2 3.229900 3.229900 -0.459801 -0.000000
208 Cu 1 5.383859 5.383859 0.232283 -0.000000
209 Cu 1 5.389886 5.389886 0.220227 -0.000000
210 Cu 1 5.383121 5.383120 0.233759 0.000000
211 Cu 1 5.392067 5.392067 0.215866 -0.000000
212 Cu 1 5.380815 5.380814 0.238371 0.000001
213 Cu 1 5.388707 5.388706 0.222587 0.000000
214 O 2 3.232445 3.232444 -0.464889 0.000001
215 O 2 3.236366 3.236366 -0.472732 0.000001
216 O 2 3.236296 3.236294 -0.472590 0.000002
# Total charge and spin 1008.000000 1008.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.687 5.687 -0.000 -0.373
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.629 2.629 0.000 0.743
4 Cu 1 11.000 5.714 5.714 0.000 -0.428
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.428
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.499 5.499 -0.000 0.003
9 Cu 1 11.000 5.690 5.690 -0.000 -0.380
10 Cu 1 11.000 5.690 5.690 -0.000 -0.380
11 Cu 1 11.000 5.691 5.691 -0.000 -0.382
12 O 2 6.000 2.621 2.621 -0.000 0.758
13 Cu 1 11.000 5.714 5.714 0.000 -0.428
14 Cu 1 11.000 5.714 5.714 0.000 -0.428
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 0.000 -0.428
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 -0.000 0.529
20 Cu 1 11.000 5.499 5.499 -0.000 0.002
21 Cu 1 11.000 5.689 5.689 -0.000 -0.379
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.690 5.690 -0.000 -0.380
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.690 5.690 -0.000 -0.380
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.628 2.628 0.000 0.744
28 Cu 1 11.000 5.499 5.499 0.000 0.003
29 Cu 1 11.000 5.691 5.691 0.000 -0.382
30 Cu 1 11.000 5.690 5.690 0.000 -0.381
31 Cu 1 11.000 5.691 5.691 -0.000 -0.382
32 O 2 6.000 2.621 2.621 -0.000 0.758
33 Cu 1 11.000 5.695 5.695 -0.000 -0.390
34 O 2 6.000 2.620 2.620 0.000 0.759
35 O 2 6.000 2.627 2.627 0.000 0.746
36 Cu 1 11.000 5.714 5.714 0.000 -0.428
37 O 2 6.000 2.629 2.629 0.000 0.743
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.428
41 O 2 6.000 2.735 2.735 -0.000 0.529
42 Cu 1 11.000 5.499 5.499 0.000 0.002
43 Cu 1 11.000 5.691 5.691 -0.000 -0.382
44 Cu 1 11.000 5.690 5.690 -0.000 -0.379
45 Cu 1 11.000 5.691 5.691 -0.000 -0.382
46 O 2 6.000 2.621 2.621 0.000 0.758
47 Cu 1 11.000 5.686 5.686 -0.000 -0.372
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.428
50 Cu 1 11.000 5.714 5.714 0.000 -0.428
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.499 5.499 0.000 0.003
53 Cu 1 11.000 5.690 5.690 -0.000 -0.381
54 Cu 1 11.000 5.690 5.690 -0.000 -0.381
55 Cu 1 11.000 5.691 5.691 0.000 -0.382
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.699 5.699 -0.000 -0.398
58 O 2 6.000 2.620 2.620 0.000 0.759
59 O 2 6.000 2.629 2.629 0.000 0.742
60 Cu 1 11.000 5.714 5.714 0.000 -0.428
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.427
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.688 5.688 -0.000 -0.375
65 O 2 6.000 2.620 2.620 0.000 0.760
66 O 2 6.000 2.628 2.628 -0.000 0.745
67 Cu 1 11.000 5.714 5.714 0.000 -0.428
68 Cu 1 11.000 5.499 5.499 0.000 0.003
69 Cu 1 11.000 5.691 5.691 -0.000 -0.382
70 Cu 1 11.000 5.691 5.691 0.000 -0.382
71 Cu 1 11.000 5.691 5.691 -0.000 -0.382
72 O 2 6.000 2.621 2.621 -0.000 0.758
73 Cu 1 11.000 5.690 5.690 -0.000 -0.380
74 Cu 1 11.000 5.691 5.691 -0.000 -0.382
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.629 2.629 0.000 0.742
77 Cu 1 11.000 5.693 5.693 -0.000 -0.386
78 O 2 6.000 2.620 2.620 0.000 0.759
79 O 2 6.000 2.631 2.631 0.000 0.739
80 Cu 1 11.000 5.690 5.690 -0.000 -0.379
81 O 2 6.000 2.628 2.628 -0.000 0.744
82 Cu 1 11.000 5.692 5.692 -0.000 -0.383
83 Cu 1 11.000 5.691 5.691 -0.000 -0.382
84 O 2 6.000 2.620 2.620 0.000 0.759
85 Cu 1 11.000 5.499 5.499 -0.000 0.002
86 Cu 1 11.000 5.690 5.690 -0.000 -0.380
87 Cu 1 11.000 5.691 5.691 -0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.758
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.714 5.714 0.000 -0.428
91 Cu 1 11.000 5.714 5.714 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.529
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.714 5.714 0.000 -0.428
95 O 2 6.000 2.735 2.735 -0.000 0.529
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.499 5.499 -0.000 0.002
101 Cu 1 11.000 5.690 5.690 0.000 -0.379
102 Cu 1 11.000 5.690 5.690 -0.000 -0.380
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.428
105 Cu 1 11.000 5.499 5.499 -0.000 0.003
106 Cu 1 11.000 5.690 5.690 -0.000 -0.380
107 Cu 1 11.000 5.691 5.691 -0.000 -0.383
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.667 5.667 -0.000 -0.335
110 Cu 1 11.000 5.679 5.679 -0.000 -0.358
111 Cu 1 11.000 5.666 5.666 -0.000 -0.333
112 O 2 6.000 2.644 2.644 -0.000 0.711
113 Cu 1 11.000 5.666 5.666 -0.000 -0.333
114 Cu 1 11.000 5.691 5.691 -0.000 -0.381
115 Cu 1 11.000 5.681 5.681 -0.000 -0.363
116 Cu 1 11.000 5.695 5.695 -0.000 -0.390
117 O 2 6.000 2.640 2.640 0.000 0.719
118 Cu 1 11.000 5.542 5.542 -0.000 -0.084
119 O 2 6.000 2.667 2.667 0.000 0.667
120 Cu 1 11.000 5.677 5.677 -0.000 -0.353
121 Cu 1 11.000 5.539 5.539 -0.000 -0.079
122 O 2 6.000 2.673 2.673 -0.000 0.653
123 Cu 1 11.000 5.666 5.666 -0.000 -0.333
124 Cu 1 11.000 5.667 5.667 -0.000 -0.335
125 Cu 1 11.000 5.685 5.685 -0.000 -0.370
126 O 2 6.000 2.644 2.644 0.000 0.712
127 Cu 1 11.000 5.668 5.668 -0.000 -0.336
128 Cu 1 11.000 5.693 5.693 -0.000 -0.387
129 Cu 1 11.000 5.702 5.702 -0.000 -0.403
130 O 2 6.000 2.643 2.643 0.000 0.714
131 Cu 1 11.000 5.673 5.673 -0.000 -0.346
132 Cu 1 11.000 5.666 5.666 -0.000 -0.332
133 Cu 1 11.000 5.667 5.667 -0.000 -0.334
134 O 2 6.000 2.631 2.631 0.000 0.738
135 Cu 1 11.000 5.667 5.667 -0.000 -0.334
136 Cu 1 11.000 5.685 5.685 -0.000 -0.369
137 Cu 1 11.000 5.695 5.695 -0.000 -0.389
138 Cu 1 11.000 5.701 5.701 -0.000 -0.402
139 O 2 6.000 2.645 2.645 0.000 0.711
140 Cu 1 11.000 5.536 5.536 -0.000 -0.073
141 O 2 6.000 2.668 2.668 -0.000 0.663
142 Cu 1 11.000 5.668 5.668 -0.000 -0.335
143 Cu 1 11.000 5.699 5.699 -0.000 -0.398
144 Cu 1 11.000 5.681 5.681 -0.000 -0.362
145 Cu 1 11.000 5.701 5.701 -0.000 -0.403
146 O 2 6.000 2.647 2.647 0.000 0.707
147 Cu 1 11.000 5.531 5.531 -0.000 -0.062
148 O 2 6.000 2.674 2.674 0.000 0.652
149 O 2 6.000 2.757 2.757 0.000 0.486
150 Cu 1 11.000 5.662 5.662 -0.000 -0.325
151 Cu 1 11.000 5.669 5.669 -0.000 -0.338
152 Cu 1 11.000 5.679 5.679 -0.000 -0.359
153 O 2 6.000 2.646 2.646 -0.000 0.707
154 Cu 1 11.000 5.548 5.548 -0.000 -0.097
155 O 2 6.000 2.678 2.678 0.000 0.645
156 O 2 6.000 2.752 2.752 0.000 0.495
157 Cu 1 11.000 5.669 5.669 -0.000 -0.338
158 Cu 1 11.000 5.680 5.680 -0.000 -0.360
159 Cu 1 11.000 5.670 5.670 -0.000 -0.339
160 Cu 1 11.000 5.679 5.679 -0.000 -0.358
161 O 2 6.000 2.631 2.631 0.000 0.738
162 Cu 1 11.000 5.665 5.665 -0.000 -0.330
163 Cu 1 11.000 5.693 5.693 -0.000 -0.386
164 Cu 1 11.000 5.697 5.697 -0.000 -0.394
165 O 2 6.000 2.641 2.641 0.000 0.718
166 Cu 1 11.000 5.665 5.665 -0.000 -0.330
167 Cu 1 11.000 5.677 5.677 0.000 -0.354
168 Cu 1 11.000 5.663 5.663 -0.000 -0.326
169 O 2 6.000 2.645 2.645 -0.000 0.710
170 Cu 1 11.000 5.670 5.670 0.000 -0.339
171 Cu 1 11.000 5.673 5.673 -0.000 -0.347
172 Cu 1 11.000 5.685 5.685 -0.000 -0.369
173 Cu 1 11.000 5.689 5.689 -0.000 -0.379
174 O 2 6.000 2.644 2.644 -0.000 0.712
175 Cu 1 11.000 5.550 5.550 -0.000 -0.100
176 O 2 6.000 2.657 2.657 -0.000 0.687
177 O 2 6.000 2.748 2.748 0.000 0.504
178 Cu 1 11.000 5.551 5.551 -0.000 -0.101
179 O 2 6.000 2.671 2.671 0.000 0.658
180 O 2 6.000 2.750 2.750 0.000 0.499
181 Cu 1 11.000 5.672 5.672 -0.000 -0.344
182 O 2 6.000 2.643 2.643 0.000 0.714
183 Cu 1 11.000 5.662 5.662 -0.000 -0.325
184 Cu 1 11.000 5.688 5.688 -0.000 -0.375
185 Cu 1 11.000 5.672 5.672 -0.000 -0.343
186 Cu 1 11.000 5.695 5.695 -0.000 -0.390
187 O 2 6.000 2.633 2.633 0.000 0.734
188 O 2 6.000 2.753 2.753 0.000 0.493
189 Cu 1 11.000 5.685 5.685 -0.000 -0.370
190 Cu 1 11.000 5.527 5.527 -0.000 -0.054
191 O 2 6.000 2.670 2.670 -0.000 0.659
192 Cu 1 11.000 5.667 5.667 -0.000 -0.333
193 O 2 6.000 2.639 2.639 0.000 0.722
194 Cu 1 11.000 5.662 5.662 -0.000 -0.323
195 Cu 1 11.000 5.691 5.691 -0.000 -0.381
196 Cu 1 11.000 5.706 5.706 -0.000 -0.411
197 O 2 6.000 2.644 2.644 0.000 0.713
198 Cu 1 11.000 5.667 5.667 0.000 -0.334
199 Cu 1 11.000 5.673 5.673 -0.000 -0.346
200 Cu 1 11.000 5.677 5.677 -0.000 -0.354
201 Cu 1 11.000 5.692 5.692 -0.000 -0.383
202 O 2 6.000 2.647 2.647 -0.000 0.706
203 Cu 1 11.000 5.553 5.553 -0.000 -0.106
204 O 2 6.000 2.655 2.655 -0.000 0.689
205 O 2 6.000 2.757 2.757 0.000 0.486
206 Cu 1 11.000 5.674 5.674 -0.000 -0.348
207 O 2 6.000 2.638 2.638 0.000 0.724
208 Cu 1 11.000 5.672 5.672 -0.000 -0.344
209 Cu 1 11.000 5.669 5.669 -0.000 -0.337
210 Cu 1 11.000 5.674 5.674 -0.000 -0.347
211 Cu 1 11.000 5.680 5.680 -0.000 -0.360
212 Cu 1 11.000 5.667 5.667 -0.000 -0.334
213 Cu 1 11.000 5.667 5.667 -0.000 -0.333
214 O 2 6.000 2.756 2.756 0.000 0.488
215 O 2 6.000 2.753 2.753 0.000 0.494
216 O 2 6.000 2.752 2.752 0.000 0.496
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.725
69 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.725
71 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.725
82 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.725
87 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.946 0.946 0.946 0.946 0.946 4.730
118 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.945 0.945 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.946 0.946 0.946 0.946 0.946 4.731
121 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.725
128 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.719
136 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.946 0.946 0.946 0.946 0.946 4.730
140 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.945 0.945 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.943 0.943 0.943 0.943 0.943 4.717
144 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.946 0.946 0.946 0.946 0.946 4.731
147 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.721
150 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.946 0.946 0.946 0.946 0.946 4.730
154 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.947 0.947 0.947 0.947 0.947 4.733
164 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.722
166 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.718
168 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.718
171 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.946 0.946 0.946 0.946 0.946 4.729
175 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.727
178 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.014 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.947 0.947 0.947 0.947 0.947 4.733
186 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.722
189 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.946 0.946 0.946 0.946 0.946 4.732
190 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.725
195 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.730
196 2 0.011 0.010 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.944 0.944 0.944 0.944 0.944 4.722
199 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.721
200 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.946 0.946 0.946 0.946 0.946 4.729
203 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.720
206 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.724
21 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.725
69 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.725
71 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.724
80 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.725
82 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.725
87 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.946 0.946 0.946 0.946 0.946 4.730
118 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.945 0.945 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.946 0.946 0.946 0.946 0.946 4.731
121 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.725
128 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.719
136 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.946 0.946 0.946 0.946 0.946 4.730
140 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.945 0.945 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.943 0.943 0.943 0.943 0.943 4.717
144 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.946 0.946 0.946 0.946 0.946 4.731
147 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.721
150 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.946 0.946 0.946 0.946 0.946 4.730
154 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.947 0.947 0.947 0.947 0.947 4.733
164 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.722
166 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.718
168 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.718
171 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.730
173 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.946 0.946 0.946 0.946 0.946 4.729
175 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.727
178 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.014 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.947 0.947 0.947 0.947 0.947 4.733
186 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.722
189 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.946 0.946 0.946 0.946 0.946 4.732
190 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.725
195 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.730
196 2 0.011 0.010 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.944 0.944 0.944 0.944 0.944 4.722
199 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.721
200 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.946 0.946 0.946 0.946 0.946 4.729
203 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.720
206 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.719
211 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.471214851746481
-------- Informations at step = 17 ------------
Optimization Method = BFGS
Total Energy = -8065.4712148517
Real energy change = 0.0370450128
Predicted change in energy = -0.0035036826
Scaling factor = 0.6770320857
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 302.916
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0258142407
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0167841879
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0026143370
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 18
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.7 0.00739784 -8065.4277568121 -8.07E+03
2 Broy./Diag. 0.10E+00 11.1 0.00084497 -8065.4162982056 1.15E-02
3 Broy./Diag. 0.10E+00 10.6 0.00255314 -8065.4255695262 -9.27E-03
4 Broy./Diag. 0.10E+00 10.6 0.00027980 -8065.4373460132 -1.18E-02
5 Broy./Diag. 0.10E+00 11.0 0.00055602 -8065.4384960209 -1.15E-03
6 Broy./Diag. 0.10E+00 11.2 0.00022194 -8065.4383721238 1.24E-04
7 Broy./Diag. 0.10E+00 10.9 0.00027311 -8065.4318059950 6.57E-03
8 Broy./Diag. 0.10E+00 10.9 0.00011667 -8065.4282004570 3.61E-03
9 Broy./Diag. 0.10E+00 10.6 0.00007087 -8065.4333406007 -5.14E-03
10 Broy./Diag. 0.10E+00 10.7 0.00006070 -8065.4354144726 -2.07E-03
11 Broy./Diag. 0.10E+00 11.2 0.00002180 -8065.4346061315 8.08E-04
12 Broy./Diag. 0.10E+00 11.2 0.00001630 -8065.4334194135 1.19E-03
13 Broy./Diag. 0.10E+00 11.1 0.00000409 -8065.4322685853 1.15E-03
14 Broy./Diag. 0.10E+00 11.1 0.00001134 -8065.4330102895 -7.42E-04
15 Broy./Diag. 0.10E+00 11.2 0.00000236 -8065.4347314146 -1.72E-03
16 Broy./Diag. 0.10E+00 10.8 0.00001213 -8065.4348427539 -1.11E-04
17 Broy./Diag. 0.10E+00 11.6 0.00000128 -8065.4344421234 4.01E-04
18 Broy./Diag. 0.10E+00 10.8 0.00000909 -8065.4341494081 2.93E-04
19 Broy./Diag. 0.10E+00 11.5 0.00000271 -8065.4340038027 1.46E-04
20 Broy./Diag. 0.10E+00 11.4 0.00000456 -8065.4342811036 -2.77E-04
21 Broy./Diag. 0.10E+00 11.8 0.00000271 -8065.4345582847 -2.77E-04
22 Broy./Diag. 0.10E+00 12.0 0.00000188 -8065.4345113181 4.70E-05
23 Broy./Diag. 0.10E+00 11.3 0.00000176 -8065.4344364161 7.49E-05
24 Broy./Diag. 0.10E+00 11.5 0.00000104 -8065.4343493845 8.70E-05
25 Broy./Diag. 0.10E+00 11.2 0.00000089 -8065.4343583101 -8.93E-06
*** SCF run converged in 25 steps ***
Electronic density on regular grids: -2015.9997266502 0.0002733498
Core density on regular grids: 2015.9999819679 -0.0000180321
Total charge density on r-space grids: 0.0002553177
Total charge density g-space grids: 0.0002553177
Overlap energy of the core charge distribution: 0.00001701981833
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.99595773777946
Hartree energy: 1542.65643253945609
Exchange-correlation energy: -1374.91710624039320
Dispersion energy: -1.54256022062036
DFT+U energy: 11.25915368907847
Total energy: -8065.43435831007082
Integrated absolute spin density : 0.0001782159
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.369438 5.369439 0.261123 -0.000000
2 O 2 3.239274 3.239273 -0.478547 0.000001
3 O 2 3.236215 3.236215 -0.472430 -0.000001
4 Cu 1 5.413812 5.413812 0.172377 -0.000000
5 Cu 1 5.412598 5.412598 0.174804 -0.000000
6 Cu 1 5.412920 5.412920 0.174160 -0.000000
7 O 2 3.241928 3.241928 -0.483857 -0.000000
8 Cu 1 5.292009 5.292009 0.415983 0.000000
9 Cu 1 5.385765 5.385764 0.228471 0.000000
10 Cu 1 5.390919 5.390918 0.218163 0.000001
11 Cu 1 5.385808 5.385808 0.228384 0.000000
12 O 2 3.235865 3.235865 -0.471730 -0.000000
13 Cu 1 5.413014 5.413014 0.173972 -0.000000
14 Cu 1 5.412102 5.412103 0.175795 -0.000000
15 O 2 3.242011 3.242011 -0.484022 0.000000
16 Cu 1 5.412620 5.412620 0.174760 -0.000000
17 Cu 1 5.412735 5.412735 0.174530 -0.000000
18 Cu 1 5.412871 5.412871 0.174257 -0.000000
19 O 2 3.242043 3.242043 -0.484087 -0.000000
20 Cu 1 5.292723 5.292722 0.414555 0.000000
21 Cu 1 5.385251 5.385250 0.229499 0.000001
22 Cu 1 5.384815 5.384815 0.230370 0.000000
23 Cu 1 5.386673 5.386673 0.226654 0.000000
24 O 2 3.234305 3.234305 -0.468610 -0.000000
25 Cu 1 5.373146 5.373145 0.253709 0.000000
26 O 2 3.239344 3.239343 -0.478687 0.000000
27 O 2 3.236443 3.236444 -0.472888 -0.000001
28 Cu 1 5.291855 5.291855 0.416290 0.000000
29 Cu 1 5.386475 5.386475 0.227051 0.000000
30 Cu 1 5.390910 5.390910 0.218180 0.000001
31 Cu 1 5.387415 5.387415 0.225170 0.000000
32 O 2 3.235431 3.235432 -0.470863 -0.000000
33 Cu 1 5.379557 5.379557 0.240886 -0.000001
34 O 2 3.240857 3.240856 -0.481713 0.000001
35 O 2 3.233384 3.233385 -0.466769 -0.000001
36 Cu 1 5.413101 5.413102 0.173797 -0.000000
37 O 2 3.235255 3.235256 -0.470512 -0.000001
38 Cu 1 5.413437 5.413437 0.173125 -0.000000
39 Cu 1 5.413614 5.413614 0.172773 -0.000000
40 Cu 1 5.412565 5.412565 0.174869 0.000000
41 O 2 3.242037 3.242037 -0.484074 -0.000001
42 Cu 1 5.292549 5.292548 0.414903 0.000000
43 Cu 1 5.384100 5.384100 0.231800 0.000000
44 Cu 1 5.389043 5.389043 0.221914 0.000000
45 Cu 1 5.386795 5.386794 0.226411 0.000001
46 O 2 3.235091 3.235092 -0.470182 -0.000001
47 Cu 1 5.369275 5.369275 0.261450 -0.000000
48 O 2 3.239363 3.239362 -0.478725 0.000001
49 Cu 1 5.412637 5.412637 0.174726 -0.000000
50 Cu 1 5.412479 5.412479 0.175042 0.000000
51 O 2 3.241932 3.241932 -0.483864 -0.000000
52 Cu 1 5.292152 5.292152 0.415696 -0.000000
53 Cu 1 5.383823 5.383822 0.232355 0.000001
54 Cu 1 5.386618 5.386618 0.226764 0.000000
55 Cu 1 5.386336 5.386336 0.227329 0.000000
56 O 2 3.236465 3.236464 -0.472929 0.000000
57 Cu 1 5.376866 5.376866 0.246268 -0.000000
58 O 2 3.240536 3.240535 -0.481071 0.000000
59 O 2 3.238270 3.238270 -0.476540 -0.000001
60 Cu 1 5.413429 5.413430 0.173141 -0.000000
61 Cu 1 5.413095 5.413096 0.173809 -0.000000
62 Cu 1 5.412277 5.412277 0.175446 -0.000000
63 O 2 3.241990 3.241991 -0.483981 -0.000000
64 Cu 1 5.369265 5.369265 0.261469 -0.000000
65 O 2 3.239373 3.239372 -0.478746 0.000001
66 O 2 3.234858 3.234859 -0.469717 -0.000001
67 Cu 1 5.412729 5.412729 0.174542 0.000000
68 Cu 1 5.291825 5.291825 0.416351 -0.000000
69 Cu 1 5.386824 5.386823 0.226353 0.000000
70 Cu 1 5.389754 5.389753 0.220493 0.000000
71 Cu 1 5.387273 5.387273 0.225454 0.000000
72 O 2 3.235915 3.235915 -0.471829 -0.000000
73 Cu 1 5.389251 5.389250 0.221499 0.000000
74 Cu 1 5.369339 5.369339 0.261323 0.000000
75 O 2 3.239581 3.239581 -0.479161 0.000000
76 O 2 3.236108 3.236109 -0.472216 -0.000001
77 Cu 1 5.374790 5.374790 0.250421 -0.000000
78 O 2 3.239971 3.239971 -0.479941 0.000000
79 O 2 3.234287 3.234288 -0.468575 -0.000001
80 Cu 1 5.386373 5.386373 0.227255 0.000000
81 O 2 3.235859 3.235860 -0.471719 -0.000001
82 Cu 1 5.384289 5.384289 0.231422 0.000000
83 Cu 1 5.374389 5.374389 0.251222 0.000000
84 O 2 3.240339 3.240339 -0.480678 0.000001
85 Cu 1 5.292343 5.292342 0.415315 0.000000
86 Cu 1 5.389631 5.389631 0.220738 0.000000
87 Cu 1 5.385707 5.385706 0.228588 0.000001
88 O 2 3.234760 3.234760 -0.469520 -0.000000
89 Cu 1 5.413012 5.413012 0.173976 -0.000000
90 Cu 1 5.412912 5.412913 0.174175 -0.000000
91 Cu 1 5.412811 5.412812 0.174377 -0.000000
92 O 2 3.242052 3.242052 -0.484104 -0.000000
93 Cu 1 5.413078 5.413078 0.173844 0.000000
94 Cu 1 5.412695 5.412695 0.174610 0.000000
95 O 2 3.241937 3.241938 -0.483875 -0.000000
96 Cu 1 5.413503 5.413503 0.172994 0.000000
97 Cu 1 5.413206 5.413206 0.173588 0.000000
98 Cu 1 5.412413 5.412413 0.175175 0.000000
99 O 2 3.241939 3.241940 -0.483879 -0.000001
100 Cu 1 5.292285 5.292285 0.415430 0.000000
101 Cu 1 5.386499 5.386498 0.227003 0.000001
102 Cu 1 5.388873 5.388873 0.222254 0.000000
103 O 2 3.234379 3.234380 -0.468760 -0.000001
104 Cu 1 5.412520 5.412520 0.174960 -0.000000
105 Cu 1 5.291949 5.291948 0.416103 0.000000
106 Cu 1 5.391193 5.391193 0.217614 0.000000
107 Cu 1 5.384499 5.384499 0.231003 0.000000
108 O 2 3.235903 3.235904 -0.471807 -0.000000
109 Cu 1 5.385855 5.385855 0.228290 0.000000
110 Cu 1 5.392288 5.392287 0.215425 0.000001
111 Cu 1 5.380869 5.380869 0.238261 0.000000
112 O 2 3.230988 3.230989 -0.461976 -0.000001
113 Cu 1 5.385132 5.385131 0.229737 0.000000
114 Cu 1 5.407481 5.407481 0.185038 -0.000000
115 Cu 1 5.386767 5.386767 0.226466 0.000000
116 Cu 1 5.401635 5.401635 0.196731 -0.000000
117 O 2 3.251732 3.251732 -0.503464 -0.000000
118 Cu 1 5.296004 5.296004 0.407991 0.000000
119 O 2 3.239099 3.239099 -0.478197 -0.000000
120 Cu 1 5.376475 5.376475 0.247050 -0.000000
121 Cu 1 5.289269 5.289269 0.421462 -0.000000
122 O 2 3.233562 3.233562 -0.467124 -0.000001
123 Cu 1 5.387540 5.387539 0.224921 0.000001
124 Cu 1 5.381113 5.381112 0.237775 0.000000
125 Cu 1 5.396172 5.396171 0.207657 0.000000
126 O 2 3.229993 3.229994 -0.459986 -0.000001
127 Cu 1 5.390969 5.390969 0.218062 0.000000
128 Cu 1 5.406745 5.406745 0.186510 -0.000000
129 Cu 1 5.395576 5.395577 0.208847 -0.000001
130 O 2 3.249896 3.249896 -0.499792 0.000000
131 Cu 1 5.385113 5.385113 0.229774 -0.000000
132 Cu 1 5.375944 5.375944 0.248112 -0.000000
133 Cu 1 5.383532 5.383533 0.232935 -0.000000
134 O 2 3.227392 3.227392 -0.454784 0.000000
135 Cu 1 5.389706 5.389705 0.220589 0.000001
136 Cu 1 5.404824 5.404825 0.190351 -0.000001
137 Cu 1 5.398379 5.398379 0.203242 0.000000
138 Cu 1 5.405097 5.405097 0.189805 -0.000000
139 O 2 3.249634 3.249637 -0.499271 -0.000002
140 Cu 1 5.295988 5.295988 0.408024 0.000000
141 O 2 3.234947 3.234947 -0.469894 -0.000001
142 Cu 1 5.394222 5.394221 0.211557 0.000000
143 Cu 1 5.409748 5.409748 0.180504 0.000000
144 Cu 1 5.378668 5.378668 0.242663 -0.000000
145 Cu 1 5.403500 5.403501 0.192999 -0.000000
146 O 2 3.249256 3.249257 -0.498512 -0.000001
147 Cu 1 5.289692 5.289691 0.420617 0.000001
148 O 2 3.234302 3.234302 -0.468605 0.000000
149 O 2 3.233785 3.233785 -0.467570 0.000001
150 Cu 1 5.378515 5.378514 0.242971 0.000001
151 Cu 1 5.383573 5.383572 0.232854 0.000001
152 Cu 1 5.396099 5.396099 0.207802 0.000000
153 O 2 3.229971 3.229972 -0.459943 -0.000001
154 Cu 1 5.296823 5.296823 0.406354 -0.000000
155 O 2 3.236204 3.236204 -0.472407 -0.000000
156 O 2 3.241024 3.241025 -0.482049 -0.000000
157 Cu 1 5.373382 5.373382 0.253236 -0.000000
158 Cu 1 5.392639 5.392639 0.214722 0.000000
159 Cu 1 5.384606 5.384606 0.230788 0.000001
160 Cu 1 5.393447 5.393448 0.213105 -0.000000
161 O 2 3.228661 3.228661 -0.457322 -0.000000
162 Cu 1 5.382447 5.382446 0.235107 0.000000
163 Cu 1 5.399986 5.399986 0.200029 -0.000000
164 Cu 1 5.398838 5.398837 0.202325 0.000000
165 O 2 3.251904 3.251905 -0.503809 -0.000000
166 Cu 1 5.386998 5.386998 0.226004 -0.000000
167 Cu 1 5.391448 5.391449 0.217103 -0.000000
168 Cu 1 5.388557 5.388558 0.222885 -0.000000
169 O 2 3.232152 3.232152 -0.464305 0.000000
170 Cu 1 5.390462 5.390462 0.219076 0.000001
171 Cu 1 5.395267 5.395268 0.209465 -0.000000
172 Cu 1 5.384149 5.384149 0.231702 -0.000000
173 Cu 1 5.405541 5.405541 0.188918 -0.000000
174 O 2 3.250604 3.250604 -0.501208 0.000000
175 Cu 1 5.300816 5.300816 0.398368 0.000000
176 O 2 3.231520 3.231520 -0.463040 0.000000
177 O 2 3.235858 3.235857 -0.471715 0.000001
178 Cu 1 5.296942 5.296942 0.406116 -0.000001
179 O 2 3.236312 3.236313 -0.472625 -0.000000
180 O 2 3.236129 3.236130 -0.472259 -0.000001
181 Cu 1 5.391222 5.391221 0.217557 0.000001
182 O 2 3.232901 3.232902 -0.465803 -0.000001
183 Cu 1 5.381947 5.381947 0.236106 -0.000000
184 Cu 1 5.409976 5.409977 0.180046 -0.000001
185 Cu 1 5.378050 5.378051 0.243899 -0.000001
186 Cu 1 5.398605 5.398605 0.202791 -0.000000
187 O 2 3.251027 3.251025 -0.502052 0.000001
188 O 2 3.234011 3.234010 -0.468020 0.000001
189 Cu 1 5.385218 5.385219 0.229563 -0.000000
190 Cu 1 5.288873 5.288873 0.422253 0.000000
191 O 2 3.236051 3.236051 -0.472102 -0.000000
192 Cu 1 5.384420 5.384421 0.231159 -0.000000
193 O 2 3.229987 3.229987 -0.459974 -0.000001
194 Cu 1 5.386720 5.386720 0.226560 -0.000000
195 Cu 1 5.406409 5.406409 0.187181 -0.000000
196 Cu 1 5.402972 5.402973 0.194055 -0.000000
197 O 2 3.248013 3.248012 -0.496024 0.000001
198 Cu 1 5.391318 5.391317 0.217365 0.000001
199 Cu 1 5.389488 5.389488 0.221023 0.000000
200 Cu 1 5.386645 5.386644 0.226711 0.000001
201 Cu 1 5.405435 5.405436 0.189128 -0.000001
202 O 2 3.248889 3.248890 -0.497779 -0.000001
203 Cu 1 5.302585 5.302585 0.394831 -0.000000
204 O 2 3.225973 3.225972 -0.451946 0.000001
205 O 2 3.236980 3.236980 -0.473961 -0.000000
206 Cu 1 5.388210 5.388209 0.223582 0.000001
207 O 2 3.229598 3.229600 -0.459198 -0.000001
208 Cu 1 5.383073 5.383072 0.233854 0.000001
209 Cu 1 5.389931 5.389931 0.220138 0.000000
210 Cu 1 5.382057 5.382057 0.235886 0.000001
211 Cu 1 5.391041 5.391041 0.217918 0.000001
212 Cu 1 5.379403 5.379403 0.241194 0.000000
213 Cu 1 5.386582 5.386582 0.226835 0.000000
214 O 2 3.233070 3.233067 -0.466137 0.000003
215 O 2 3.236110 3.236110 -0.472220 -0.000000
216 O 2 3.237295 3.237295 -0.474590 0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.686 5.686 0.000 -0.372
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.628 2.628 -0.000 0.744
4 Cu 1 11.000 5.714 5.714 0.000 -0.428
5 Cu 1 11.000 5.714 5.714 0.000 -0.427
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.499 5.499 0.000 0.003
9 Cu 1 11.000 5.690 5.690 0.000 -0.380
10 Cu 1 11.000 5.690 5.690 0.000 -0.380
11 Cu 1 11.000 5.691 5.691 0.000 -0.382
12 O 2 6.000 2.621 2.621 -0.000 0.758
13 Cu 1 11.000 5.714 5.714 0.000 -0.428
14 Cu 1 11.000 5.714 5.714 0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 0.000 -0.428
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 -0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.689 5.689 0.000 -0.379
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.690 5.690 0.000 -0.379
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.691 5.691 0.000 -0.382
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.627 2.627 -0.000 0.745
28 Cu 1 11.000 5.498 5.498 -0.000 0.003
29 Cu 1 11.000 5.691 5.691 0.000 -0.382
30 Cu 1 11.000 5.690 5.690 0.000 -0.380
31 Cu 1 11.000 5.691 5.691 0.000 -0.382
32 O 2 6.000 2.621 2.621 -0.000 0.758
33 Cu 1 11.000 5.696 5.696 -0.000 -0.392
34 O 2 6.000 2.620 2.620 0.000 0.759
35 O 2 6.000 2.627 2.627 -0.000 0.746
36 Cu 1 11.000 5.714 5.714 0.000 -0.428
37 O 2 6.000 2.629 2.629 -0.000 0.741
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.427
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.499 5.499 0.000 0.002
43 Cu 1 11.000 5.691 5.691 0.000 -0.382
44 Cu 1 11.000 5.690 5.690 0.000 -0.379
45 Cu 1 11.000 5.691 5.691 0.000 -0.382
46 O 2 6.000 2.621 2.621 -0.000 0.758
47 Cu 1 11.000 5.685 5.685 0.000 -0.370
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.428
50 Cu 1 11.000 5.714 5.714 0.000 -0.428
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.499 5.499 -0.000 0.003
53 Cu 1 11.000 5.690 5.690 0.000 -0.380
54 Cu 1 11.000 5.690 5.690 0.000 -0.380
55 Cu 1 11.000 5.691 5.691 0.000 -0.382
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.698 5.698 0.000 -0.396
58 O 2 6.000 2.620 2.620 0.000 0.759
59 O 2 6.000 2.629 2.629 -0.000 0.742
60 Cu 1 11.000 5.714 5.714 0.000 -0.428
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.427
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.686 5.686 0.000 -0.372
65 O 2 6.000 2.620 2.620 0.000 0.760
66 O 2 6.000 2.626 2.626 -0.000 0.748
67 Cu 1 11.000 5.714 5.714 0.000 -0.428
68 Cu 1 11.000 5.498 5.498 -0.000 0.003
69 Cu 1 11.000 5.691 5.691 0.000 -0.382
70 Cu 1 11.000 5.691 5.691 0.000 -0.382
71 Cu 1 11.000 5.691 5.691 0.000 -0.383
72 O 2 6.000 2.621 2.621 -0.000 0.758
73 Cu 1 11.000 5.690 5.690 0.000 -0.380
74 Cu 1 11.000 5.689 5.689 0.000 -0.378
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.629 2.629 -0.000 0.742
77 Cu 1 11.000 5.692 5.692 0.000 -0.383
78 O 2 6.000 2.620 2.620 0.000 0.760
79 O 2 6.000 2.630 2.630 -0.000 0.740
80 Cu 1 11.000 5.689 5.689 0.000 -0.379
81 O 2 6.000 2.627 2.627 -0.000 0.745
82 Cu 1 11.000 5.692 5.692 0.000 -0.384
83 Cu 1 11.000 5.690 5.690 0.000 -0.381
84 O 2 6.000 2.620 2.620 0.000 0.759
85 Cu 1 11.000 5.499 5.499 0.000 0.003
86 Cu 1 11.000 5.690 5.690 0.000 -0.380
87 Cu 1 11.000 5.691 5.691 0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.758
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.714 5.714 0.000 -0.427
91 Cu 1 11.000 5.714 5.714 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.714 5.714 0.000 -0.428
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.499 5.499 0.000 0.002
101 Cu 1 11.000 5.689 5.689 0.000 -0.379
102 Cu 1 11.000 5.690 5.690 0.000 -0.380
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.428
105 Cu 1 11.000 5.498 5.498 0.000 0.003
106 Cu 1 11.000 5.690 5.690 0.000 -0.380
107 Cu 1 11.000 5.691 5.691 0.000 -0.383
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.664 5.664 0.000 -0.327
110 Cu 1 11.000 5.678 5.678 0.000 -0.355
111 Cu 1 11.000 5.663 5.663 0.000 -0.325
112 O 2 6.000 2.646 2.646 -0.000 0.708
113 Cu 1 11.000 5.665 5.665 0.000 -0.331
114 Cu 1 11.000 5.688 5.688 0.000 -0.376
115 Cu 1 11.000 5.677 5.677 0.000 -0.353
116 Cu 1 11.000 5.696 5.696 0.000 -0.393
117 O 2 6.000 2.638 2.638 -0.000 0.724
118 Cu 1 11.000 5.550 5.550 0.000 -0.100
119 O 2 6.000 2.670 2.670 -0.000 0.659
120 Cu 1 11.000 5.675 5.675 0.000 -0.351
121 Cu 1 11.000 5.549 5.549 -0.000 -0.098
122 O 2 6.000 2.680 2.680 -0.000 0.639
123 Cu 1 11.000 5.665 5.665 0.000 -0.331
124 Cu 1 11.000 5.664 5.664 0.000 -0.329
125 Cu 1 11.000 5.683 5.683 0.000 -0.367
126 O 2 6.000 2.649 2.649 -0.000 0.703
127 Cu 1 11.000 5.667 5.667 0.000 -0.333
128 Cu 1 11.000 5.692 5.692 0.000 -0.384
129 Cu 1 11.000 5.700 5.700 0.000 -0.400
130 O 2 6.000 2.641 2.641 -0.000 0.719
131 Cu 1 11.000 5.672 5.672 0.000 -0.343
132 Cu 1 11.000 5.665 5.665 -0.000 -0.329
133 Cu 1 11.000 5.656 5.656 -0.000 -0.312
134 O 2 6.000 2.634 2.634 0.000 0.732
135 Cu 1 11.000 5.666 5.666 0.000 -0.332
136 Cu 1 11.000 5.685 5.685 -0.000 -0.369
137 Cu 1 11.000 5.695 5.695 0.000 -0.389
138 Cu 1 11.000 5.699 5.699 0.000 -0.398
139 O 2 6.000 2.643 2.643 -0.000 0.713
140 Cu 1 11.000 5.546 5.546 0.000 -0.091
141 O 2 6.000 2.672 2.672 -0.000 0.657
142 Cu 1 11.000 5.667 5.667 0.000 -0.334
143 Cu 1 11.000 5.696 5.696 0.000 -0.393
144 Cu 1 11.000 5.678 5.678 0.000 -0.356
145 Cu 1 11.000 5.700 5.700 0.000 -0.401
146 O 2 6.000 2.650 2.650 -0.000 0.701
147 Cu 1 11.000 5.545 5.545 0.000 -0.091
148 O 2 6.000 2.678 2.678 0.000 0.645
149 O 2 6.000 2.760 2.760 0.000 0.480
150 Cu 1 11.000 5.656 5.656 0.000 -0.311
151 Cu 1 11.000 5.666 5.666 0.000 -0.333
152 Cu 1 11.000 5.676 5.676 0.000 -0.353
153 O 2 6.000 2.647 2.647 -0.000 0.705
154 Cu 1 11.000 5.557 5.557 0.000 -0.115
155 O 2 6.000 2.679 2.679 -0.000 0.641
156 O 2 6.000 2.754 2.754 -0.000 0.491
157 Cu 1 11.000 5.664 5.664 0.000 -0.328
158 Cu 1 11.000 5.678 5.678 0.000 -0.356
159 Cu 1 11.000 5.670 5.670 0.000 -0.340
160 Cu 1 11.000 5.677 5.677 -0.000 -0.354
161 O 2 6.000 2.634 2.634 -0.000 0.732
162 Cu 1 11.000 5.664 5.664 0.000 -0.328
163 Cu 1 11.000 5.691 5.691 0.000 -0.383
164 Cu 1 11.000 5.697 5.697 0.000 -0.395
165 O 2 6.000 2.641 2.641 -0.000 0.718
166 Cu 1 11.000 5.666 5.666 0.000 -0.332
167 Cu 1 11.000 5.674 5.674 0.000 -0.348
168 Cu 1 11.000 5.661 5.661 0.000 -0.322
169 O 2 6.000 2.648 2.648 -0.000 0.703
170 Cu 1 11.000 5.670 5.670 0.000 -0.339
171 Cu 1 11.000 5.669 5.669 -0.000 -0.339
172 Cu 1 11.000 5.684 5.684 -0.000 -0.368
173 Cu 1 11.000 5.685 5.685 0.000 -0.371
174 O 2 6.000 2.641 2.641 0.000 0.718
175 Cu 1 11.000 5.560 5.560 -0.000 -0.119
176 O 2 6.000 2.661 2.661 0.000 0.678
177 O 2 6.000 2.747 2.747 0.000 0.506
178 Cu 1 11.000 5.559 5.559 -0.000 -0.119
179 O 2 6.000 2.673 2.673 -0.000 0.655
180 O 2 6.000 2.752 2.752 -0.000 0.495
181 Cu 1 11.000 5.670 5.670 0.000 -0.340
182 O 2 6.000 2.646 2.646 -0.000 0.708
183 Cu 1 11.000 5.661 5.661 0.000 -0.322
184 Cu 1 11.000 5.688 5.688 -0.000 -0.376
185 Cu 1 11.000 5.669 5.669 -0.000 -0.337
186 Cu 1 11.000 5.696 5.696 0.000 -0.393
187 O 2 6.000 2.633 2.633 0.000 0.734
188 O 2 6.000 2.754 2.754 0.000 0.492
189 Cu 1 11.000 5.683 5.683 0.000 -0.366
190 Cu 1 11.000 5.537 5.537 -0.000 -0.073
191 O 2 6.000 2.676 2.676 0.000 0.649
192 Cu 1 11.000 5.664 5.664 0.000 -0.327
193 O 2 6.000 2.641 2.641 -0.000 0.719
194 Cu 1 11.000 5.661 5.661 0.000 -0.322
195 Cu 1 11.000 5.691 5.691 -0.000 -0.381
196 Cu 1 11.000 5.704 5.704 -0.000 -0.408
197 O 2 6.000 2.641 2.641 0.000 0.717
198 Cu 1 11.000 5.665 5.665 0.000 -0.331
199 Cu 1 11.000 5.670 5.670 0.000 -0.341
200 Cu 1 11.000 5.675 5.675 0.000 -0.351
201 Cu 1 11.000 5.688 5.688 -0.000 -0.377
202 O 2 6.000 2.644 2.644 -0.000 0.712
203 Cu 1 11.000 5.563 5.563 0.000 -0.126
204 O 2 6.000 2.660 2.660 0.000 0.681
205 O 2 6.000 2.756 2.756 0.000 0.488
206 Cu 1 11.000 5.670 5.670 0.000 -0.340
207 O 2 6.000 2.640 2.640 -0.000 0.720
208 Cu 1 11.000 5.671 5.671 0.000 -0.341
209 Cu 1 11.000 5.666 5.666 0.000 -0.332
210 Cu 1 11.000 5.671 5.671 0.000 -0.342
211 Cu 1 11.000 5.677 5.677 0.000 -0.354
212 Cu 1 11.000 5.665 5.665 0.000 -0.329
213 Cu 1 11.000 5.663 5.663 0.000 -0.325
214 O 2 6.000 2.758 2.758 0.000 0.483
215 O 2 6.000 2.751 2.751 -0.000 0.497
216 O 2 6.000 2.754 2.754 0.000 0.491
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.725
69 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.725
71 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.725
82 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.725
87 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.946 0.946 0.946 0.946 0.946 4.729
118 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.946 0.946 0.946 0.946 0.946 4.729
121 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.725
128 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.013 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.718
133 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.943 0.943 0.943 0.943 0.943 4.717
136 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.946 0.946 0.946 0.946 0.946 4.728
140 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.946 0.946 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.943 0.943 0.943 0.943 0.943 4.716
144 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.946 0.946 0.946 0.946 0.946 4.729
147 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.721
150 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.946 0.946 0.946 0.946 0.946 4.728
154 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.947 0.947 0.947 0.947 0.947 4.733
164 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.720
166 2 0.012 0.013 0.013 0.012 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.943 0.943 0.943 0.943 0.943 4.717
168 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.717
171 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.729
173 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.727
175 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.725
178 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.715
185 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.947 0.947 0.947 0.947 0.947 4.733
186 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.722
189 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.946 0.946 0.946 0.946 0.946 4.730
190 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.730
196 2 0.011 0.010 0.010 0.010 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.944 0.944 0.944 0.944 0.944 4.721
199 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.720
200 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.727
203 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.720
206 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.718
211 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.725
69 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.725
71 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.725
82 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.725
87 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.946 0.946 0.946 0.946 0.946 4.729
118 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.946 0.946 0.946 0.946 0.946 4.729
121 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.725
127 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.725
128 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.013 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.718
133 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.943 0.943 0.943 0.943 0.943 4.717
136 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.946 0.946 0.946 0.946 0.946 4.728
140 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.945 0.945 0.946 0.946 0.945 4.727
143 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.943 0.943 0.943 0.943 0.943 4.716
144 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.946 0.946 0.946 0.946 0.946 4.729
147 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.721
150 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.946 0.946 0.946 0.946 0.946 4.728
154 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.947 0.947 0.947 0.947 0.947 4.733
164 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.720
166 2 0.012 0.013 0.013 0.012 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.943 0.943 0.943 0.943 0.943 4.717
168 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.717
171 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.729
173 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.727
175 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.725
178 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.715
185 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.947 0.947 0.947 0.947 0.947 4.733
186 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.722
189 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.946 0.946 0.946 0.946 0.946 4.730
190 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.724
194 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.730
196 2 0.011 0.010 0.010 0.010 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.944 0.944 0.944 0.944 0.944 4.721
199 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.720
200 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.727
203 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.720
206 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.718
211 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.434343397502744
-------- Informations at step = 18 ------------
Optimization Method = BFGS
Total Energy = -8065.4343433975
Real energy change = 0.0368714542
Predicted change in energy = -0.0045235860
Scaling factor = 0.6770320857
Step size = 0.1783346860
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 294.551
Convergence check :
Max. step size = 0.1783346860
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0272513383
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0129446340
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0025466143
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 19
--------------------------
Step is scaled; Scaling factor = 0.67022
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.7 0.00812008 -8065.3916056943 -8.07E+03
2 Broy./Diag. 0.10E+00 10.9 0.00099046 -8065.2969543309 9.47E-02
3 Broy./Diag. 0.10E+00 10.9 0.00341927 -8065.3478221608 -5.09E-02
4 Broy./Diag. 0.10E+00 11.1 0.00039639 -8065.4236727804 -7.59E-02
5 Broy./Diag. 0.10E+00 10.6 0.00079118 -8065.4143946381 9.28E-03
6 Broy./Diag. 0.10E+00 10.7 0.00027396 -8065.4070276270 7.37E-03
7 Broy./Diag. 0.10E+00 10.9 0.00036688 -8065.3993547756 7.67E-03
8 Broy./Diag. 0.10E+00 10.6 0.00016244 -8065.3956102905 3.74E-03
9 Broy./Diag. 0.10E+00 11.0 0.00009414 -8065.3994599831 -3.85E-03
10 Broy./Diag. 0.10E+00 10.7 0.00007291 -8065.4010864206 -1.63E-03
11 Broy./Diag. 0.10E+00 10.8 0.00002484 -8065.3995350835 1.55E-03
12 Broy./Diag. 0.10E+00 10.8 0.00003538 -8065.3991181836 4.17E-04
13 Broy./Diag. 0.10E+00 11.3 0.00000585 -8065.3983636454 7.55E-04
14 Broy./Diag. 0.10E+00 11.1 0.00002051 -8065.3987222270 -3.59E-04
15 Broy./Diag. 0.10E+00 11.1 0.00000313 -8065.3990575335 -3.35E-04
16 Broy./Diag. 0.10E+00 11.5 0.00001204 -8065.3988810984 1.76E-04
17 Broy./Diag. 0.10E+00 11.1 0.00000242 -8065.3982907131 5.90E-04
18 Broy./Diag. 0.10E+00 11.1 0.00000972 -8065.3981678643 1.23E-04
19 Broy./Diag. 0.10E+00 11.2 0.00000360 -8065.3979892284 1.79E-04
20 Broy./Diag. 0.10E+00 11.7 0.00000377 -8065.3981932588 -2.04E-04
21 Broy./Diag. 0.10E+00 11.4 0.00000342 -8065.3982716002 -7.83E-05
22 Broy./Diag. 0.10E+00 11.4 0.00000202 -8065.3981101722 1.61E-04
23 Broy./Diag. 0.10E+00 11.2 0.00000221 -8065.3980032747 1.07E-04
24 Broy./Diag. 0.10E+00 11.4 0.00000065 -8065.3979801694 2.31E-05
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -2015.9997267080 0.0002732920
Core density on regular grids: 2015.9999819740 -0.0000180260
Total charge density on r-space grids: 0.0002552660
Total charge density g-space grids: 0.0002552660
Overlap energy of the core charge distribution: 0.00001749833511
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.01536518420608
Hartree energy: 1542.69832385484483
Exchange-correlation energy: -1374.94970513331600
Dispersion energy: -1.54586585817130
DFT+U energy: 11.27013711988994
Total energy: -8065.39798016940040
Integrated absolute spin density : 0.0000987411
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.370070 5.370070 0.259859 -0.000000
2 O 2 3.239210 3.239210 -0.478420 -0.000000
3 O 2 3.235619 3.235618 -0.471237 0.000000
4 Cu 1 5.413843 5.413843 0.172313 0.000000
5 Cu 1 5.412551 5.412551 0.174899 0.000000
6 Cu 1 5.412924 5.412923 0.174153 0.000000
7 O 2 3.241832 3.241832 -0.483663 0.000000
8 Cu 1 5.291844 5.291844 0.416312 0.000000
9 Cu 1 5.385999 5.385998 0.228003 0.000000
10 Cu 1 5.392532 5.392533 0.214935 -0.000001
11 Cu 1 5.386494 5.386494 0.227011 -0.000000
12 O 2 3.235670 3.235670 -0.471341 0.000000
13 Cu 1 5.412984 5.412984 0.174031 0.000000
14 Cu 1 5.412051 5.412051 0.175898 0.000000
15 O 2 3.241930 3.241930 -0.483859 -0.000000
16 Cu 1 5.412583 5.412583 0.174834 0.000000
17 Cu 1 5.412822 5.412822 0.174356 0.000000
18 Cu 1 5.412916 5.412916 0.174167 0.000000
19 O 2 3.241942 3.241942 -0.483884 -0.000000
20 Cu 1 5.292632 5.292633 0.414735 -0.000000
21 Cu 1 5.385998 5.385998 0.228004 -0.000000
22 Cu 1 5.385266 5.385266 0.229469 -0.000000
23 Cu 1 5.387538 5.387538 0.224924 -0.000000
24 O 2 3.233873 3.233873 -0.467746 0.000000
25 Cu 1 5.373580 5.373580 0.252840 0.000000
26 O 2 3.239223 3.239223 -0.478446 -0.000000
27 O 2 3.236051 3.236050 -0.472101 0.000000
28 Cu 1 5.291645 5.291645 0.416709 0.000000
29 Cu 1 5.387316 5.387317 0.225367 -0.000000
30 Cu 1 5.392598 5.392599 0.214803 -0.000000
31 Cu 1 5.387743 5.387743 0.224514 -0.000000
32 O 2 3.235144 3.235143 -0.470287 0.000000
33 Cu 1 5.380785 5.380784 0.238431 0.000000
34 O 2 3.240750 3.240750 -0.481500 -0.000000
35 O 2 3.232958 3.232958 -0.465916 0.000000
36 Cu 1 5.413104 5.413104 0.173791 -0.000000
37 O 2 3.234679 3.234679 -0.469358 0.000000
38 Cu 1 5.413499 5.413498 0.173003 0.000000
39 Cu 1 5.413753 5.413753 0.172494 0.000000
40 Cu 1 5.412567 5.412567 0.174867 0.000000
41 O 2 3.241966 3.241966 -0.483932 -0.000000
42 Cu 1 5.292368 5.292368 0.415265 0.000000
43 Cu 1 5.384688 5.384688 0.230624 -0.000000
44 Cu 1 5.389902 5.389902 0.220196 -0.000000
45 Cu 1 5.387727 5.387728 0.224545 -0.000000
46 O 2 3.234796 3.234795 -0.469591 0.000000
47 Cu 1 5.369492 5.369492 0.261017 0.000000
48 O 2 3.239280 3.239280 -0.478561 -0.000000
49 Cu 1 5.412676 5.412676 0.174648 0.000000
50 Cu 1 5.412488 5.412487 0.175025 0.000000
51 O 2 3.241821 3.241821 -0.483642 -0.000000
52 Cu 1 5.291873 5.291873 0.416254 0.000000
53 Cu 1 5.384608 5.384608 0.230784 -0.000001
54 Cu 1 5.387451 5.387451 0.225098 -0.000001
55 Cu 1 5.387237 5.387238 0.225525 -0.000000
56 O 2 3.236207 3.236207 -0.472414 0.000000
57 Cu 1 5.376391 5.376391 0.247218 0.000000
58 O 2 3.240278 3.240278 -0.480555 -0.000000
59 O 2 3.238340 3.238340 -0.476680 0.000000
60 Cu 1 5.413561 5.413560 0.172879 0.000000
61 Cu 1 5.413194 5.413194 0.173613 0.000000
62 Cu 1 5.412279 5.412279 0.175441 0.000000
63 O 2 3.241890 3.241890 -0.483781 -0.000000
64 Cu 1 5.369063 5.369063 0.261874 -0.000000
65 O 2 3.239179 3.239179 -0.478357 -0.000000
66 O 2 3.233910 3.233910 -0.467821 0.000000
67 Cu 1 5.412719 5.412718 0.174563 0.000000
68 Cu 1 5.291529 5.291528 0.416943 0.000000
69 Cu 1 5.387673 5.387673 0.224655 -0.000000
70 Cu 1 5.391342 5.391342 0.217316 -0.000000
71 Cu 1 5.388516 5.388515 0.222969 0.000000
72 O 2 3.235518 3.235518 -0.471037 0.000000
73 Cu 1 5.390201 5.390201 0.219598 -0.000000
74 Cu 1 5.368036 5.368036 0.263929 0.000000
75 O 2 3.239339 3.239340 -0.478679 -0.000000
76 O 2 3.235794 3.235794 -0.471587 -0.000000
77 Cu 1 5.374546 5.374545 0.250909 0.000000
78 O 2 3.239779 3.239780 -0.479559 -0.000000
79 O 2 3.233502 3.233502 -0.467004 0.000000
80 Cu 1 5.387531 5.387530 0.224939 0.000000
81 O 2 3.235081 3.235081 -0.470163 -0.000000
82 Cu 1 5.384957 5.384957 0.230085 -0.000000
83 Cu 1 5.374574 5.374574 0.250852 0.000000
84 O 2 3.240297 3.240297 -0.480594 -0.000000
85 Cu 1 5.292111 5.292110 0.415779 0.000000
86 Cu 1 5.391093 5.391094 0.217813 -0.000000
87 Cu 1 5.386454 5.386455 0.227091 -0.000000
88 O 2 3.234427 3.234427 -0.468854 0.000000
89 Cu 1 5.413125 5.413125 0.173750 0.000000
90 Cu 1 5.412855 5.412855 0.174290 0.000000
91 Cu 1 5.412821 5.412821 0.174358 0.000000
92 O 2 3.241937 3.241937 -0.483873 -0.000000
93 Cu 1 5.413133 5.413133 0.173735 0.000000
94 Cu 1 5.412638 5.412638 0.174724 0.000000
95 O 2 3.241849 3.241850 -0.483699 -0.000000
96 Cu 1 5.413548 5.413548 0.172904 0.000000
97 Cu 1 5.413259 5.413259 0.173483 -0.000000
98 Cu 1 5.412360 5.412360 0.175281 0.000000
99 O 2 3.241843 3.241843 -0.483686 0.000000
100 Cu 1 5.292106 5.292106 0.415788 0.000000
101 Cu 1 5.386843 5.386844 0.226313 -0.000001
102 Cu 1 5.389478 5.389479 0.221043 -0.000000
103 O 2 3.234137 3.234137 -0.468274 0.000000
104 Cu 1 5.412499 5.412499 0.175001 0.000000
105 Cu 1 5.291761 5.291761 0.416477 -0.000000
106 Cu 1 5.392357 5.392357 0.215286 -0.000000
107 Cu 1 5.385296 5.385296 0.229409 -0.000000
108 O 2 3.235717 3.235716 -0.471433 0.000000
109 Cu 1 5.382920 5.382921 0.234159 -0.000001
110 Cu 1 5.393346 5.393347 0.213306 -0.000001
111 Cu 1 5.379546 5.379547 0.240907 -0.000000
112 O 2 3.230897 3.230897 -0.461794 0.000001
113 Cu 1 5.385791 5.385791 0.228417 -0.000000
114 Cu 1 5.405709 5.405709 0.188583 0.000000
115 Cu 1 5.383619 5.383619 0.232763 0.000000
116 Cu 1 5.403161 5.403160 0.193680 0.000001
117 O 2 3.252154 3.252155 -0.504309 -0.000000
118 Cu 1 5.301782 5.301783 0.396435 -0.000000
119 O 2 3.240478 3.240478 -0.480957 -0.000000
120 Cu 1 5.374006 5.374006 0.251988 0.000000
121 Cu 1 5.294032 5.294032 0.411936 0.000000
122 O 2 3.234243 3.234243 -0.468486 0.000000
123 Cu 1 5.388079 5.388078 0.223843 0.000000
124 Cu 1 5.379723 5.379724 0.240553 -0.000001
125 Cu 1 5.395691 5.395691 0.208618 0.000000
126 O 2 3.230881 3.230880 -0.461761 0.000000
127 Cu 1 5.391053 5.391053 0.217894 -0.000000
128 Cu 1 5.405124 5.405123 0.189753 0.000000
129 Cu 1 5.395528 5.395528 0.208944 0.000000
130 O 2 3.249939 3.249939 -0.499879 -0.000000
131 Cu 1 5.383781 5.383781 0.232437 0.000000
132 Cu 1 5.373839 5.373838 0.252322 0.000001
133 Cu 1 5.378997 5.378998 0.242006 -0.000001
134 O 2 3.227987 3.227988 -0.455975 -0.000000
135 Cu 1 5.390181 5.390182 0.219637 -0.000000
136 Cu 1 5.401741 5.401741 0.196519 0.000000
137 Cu 1 5.396379 5.396379 0.207242 0.000001
138 Cu 1 5.404140 5.404140 0.191720 -0.000000
139 O 2 3.249963 3.249963 -0.499926 -0.000000
140 Cu 1 5.299862 5.299862 0.400275 0.000000
141 O 2 3.235072 3.235071 -0.470143 0.000000
142 Cu 1 5.395642 5.395642 0.208716 0.000000
143 Cu 1 5.406750 5.406749 0.186502 0.000001
144 Cu 1 5.372669 5.372667 0.254664 0.000001
145 Cu 1 5.404585 5.404585 0.190830 0.000001
146 O 2 3.249567 3.249568 -0.499135 -0.000001
147 Cu 1 5.297143 5.297142 0.405714 0.000001
148 O 2 3.234945 3.234944 -0.469889 0.000001
149 O 2 3.234751 3.234750 -0.469501 0.000001
150 Cu 1 5.374003 5.374005 0.251992 -0.000001
151 Cu 1 5.383171 5.383172 0.233657 -0.000001
152 Cu 1 5.394727 5.394727 0.210546 0.000000
153 O 2 3.229363 3.229363 -0.458726 0.000000
154 Cu 1 5.302154 5.302154 0.395691 -0.000000
155 O 2 3.236144 3.236143 -0.472287 0.000001
156 O 2 3.241880 3.241882 -0.483762 -0.000001
157 Cu 1 5.369347 5.369346 0.261307 0.000001
158 Cu 1 5.393167 5.393167 0.213666 0.000000
159 Cu 1 5.385540 5.385541 0.228919 -0.000000
160 Cu 1 5.392419 5.392419 0.215162 0.000001
161 O 2 3.229107 3.229107 -0.458213 -0.000000
162 Cu 1 5.382123 5.382123 0.235754 -0.000000
163 Cu 1 5.397928 5.397927 0.204145 0.000000
164 Cu 1 5.398634 5.398634 0.202732 0.000000
165 O 2 3.252039 3.252040 -0.504079 -0.000000
166 Cu 1 5.386675 5.386675 0.226650 -0.000001
167 Cu 1 5.390432 5.390433 0.219136 -0.000001
168 Cu 1 5.387749 5.387749 0.224502 0.000000
169 O 2 3.232464 3.232464 -0.464928 0.000000
170 Cu 1 5.391666 5.391666 0.216669 -0.000000
171 Cu 1 5.392700 5.392701 0.214599 -0.000001
172 Cu 1 5.382751 5.382751 0.234498 0.000000
173 Cu 1 5.403512 5.403512 0.192976 0.000000
174 O 2 3.251414 3.251414 -0.502828 -0.000000
175 Cu 1 5.305814 5.305815 0.388371 -0.000001
176 O 2 3.231133 3.231133 -0.462266 -0.000000
177 O 2 3.236127 3.236128 -0.472255 -0.000001
178 Cu 1 5.301342 5.301342 0.397317 0.000000
179 O 2 3.237500 3.237499 -0.474999 0.000000
180 O 2 3.237749 3.237750 -0.475499 -0.000001
181 Cu 1 5.391066 5.391066 0.217869 -0.000000
182 O 2 3.233294 3.233294 -0.466589 0.000000
183 Cu 1 5.381998 5.381998 0.236004 0.000000
184 Cu 1 5.408953 5.408952 0.182094 0.000001
185 Cu 1 5.376494 5.376493 0.247013 0.000001
186 Cu 1 5.398620 5.398619 0.202761 0.000000
187 O 2 3.251580 3.251581 -0.503161 -0.000001
188 O 2 3.234882 3.234883 -0.469765 -0.000001
189 Cu 1 5.382236 5.382236 0.235528 0.000000
190 Cu 1 5.292810 5.292811 0.414380 -0.000001
191 O 2 3.236629 3.236628 -0.473257 0.000000
192 Cu 1 5.383548 5.383548 0.232904 -0.000000
193 O 2 3.230155 3.230155 -0.460310 0.000000
194 Cu 1 5.388136 5.388136 0.223728 0.000001
195 Cu 1 5.403525 5.403524 0.192951 0.000001
196 Cu 1 5.401402 5.401401 0.197197 0.000001
197 O 2 3.248118 3.248119 -0.496237 -0.000001
198 Cu 1 5.392594 5.392594 0.214813 -0.000000
199 Cu 1 5.387243 5.387243 0.225513 0.000000
200 Cu 1 5.383895 5.383895 0.232210 0.000000
201 Cu 1 5.405680 5.405680 0.188640 -0.000000
202 O 2 3.248132 3.248132 -0.496263 -0.000000
203 Cu 1 5.307456 5.307456 0.385087 0.000000
204 O 2 3.226063 3.226063 -0.452127 0.000000
205 O 2 3.237200 3.237200 -0.474400 -0.000000
206 Cu 1 5.384713 5.384714 0.230573 -0.000001
207 O 2 3.229144 3.229144 -0.458287 0.000000
208 Cu 1 5.381688 5.381689 0.236623 -0.000001
209 Cu 1 5.389995 5.389995 0.220010 0.000001
210 Cu 1 5.381387 5.381387 0.237226 -0.000001
211 Cu 1 5.390886 5.390886 0.218229 -0.000000
212 Cu 1 5.377746 5.377747 0.244507 -0.000000
213 Cu 1 5.384635 5.384635 0.230730 0.000000
214 O 2 3.234071 3.234071 -0.468141 -0.000000
215 O 2 3.235901 3.235901 -0.471803 -0.000000
216 O 2 3.237886 3.237886 -0.475772 -0.000000
# Total charge and spin 1008.000000 1008.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.686 5.686 0.000 -0.372
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.628 2.628 0.000 0.744
4 Cu 1 11.000 5.714 5.714 -0.000 -0.428
5 Cu 1 11.000 5.714 5.714 0.000 -0.427
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.003
9 Cu 1 11.000 5.690 5.690 0.000 -0.380
10 Cu 1 11.000 5.690 5.690 -0.000 -0.380
11 Cu 1 11.000 5.691 5.691 0.000 -0.382
12 O 2 6.000 2.621 2.621 0.000 0.758
13 Cu 1 11.000 5.714 5.714 0.000 -0.428
14 Cu 1 11.000 5.714 5.714 0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 0.000 -0.428
18 Cu 1 11.000 5.714 5.714 0.000 -0.427
19 O 2 6.000 2.735 2.735 -0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.689 5.689 -0.000 -0.378
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.689 5.689 0.000 -0.379
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.692 5.692 -0.000 -0.383
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.627 2.627 0.000 0.746
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.691 5.691 -0.000 -0.382
30 Cu 1 11.000 5.690 5.690 -0.000 -0.380
31 Cu 1 11.000 5.691 5.691 0.000 -0.382
32 O 2 6.000 2.621 2.621 0.000 0.758
33 Cu 1 11.000 5.696 5.696 0.000 -0.392
34 O 2 6.000 2.620 2.620 -0.000 0.759
35 O 2 6.000 2.627 2.627 0.000 0.746
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.630 2.630 0.000 0.741
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.427
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.499 5.499 0.000 0.003
43 Cu 1 11.000 5.691 5.691 0.000 -0.383
44 Cu 1 11.000 5.690 5.690 0.000 -0.379
45 Cu 1 11.000 5.691 5.691 -0.000 -0.382
46 O 2 6.000 2.621 2.621 0.000 0.758
47 Cu 1 11.000 5.684 5.684 0.000 -0.368
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.428
50 Cu 1 11.000 5.714 5.714 0.000 -0.427
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.498 5.498 0.000 0.003
53 Cu 1 11.000 5.690 5.690 -0.000 -0.380
54 Cu 1 11.000 5.690 5.690 -0.000 -0.380
55 Cu 1 11.000 5.691 5.691 -0.000 -0.382
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.696 5.696 0.000 -0.393
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.629 2.629 -0.000 0.742
60 Cu 1 11.000 5.714 5.714 0.000 -0.428
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.427
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.684 5.684 -0.000 -0.369
65 O 2 6.000 2.620 2.620 0.000 0.760
66 O 2 6.000 2.625 2.625 0.000 0.750
67 Cu 1 11.000 5.714 5.714 0.000 -0.427
68 Cu 1 11.000 5.498 5.498 0.000 0.003
69 Cu 1 11.000 5.691 5.691 -0.000 -0.382
70 Cu 1 11.000 5.691 5.691 -0.000 -0.382
71 Cu 1 11.000 5.691 5.691 0.000 -0.383
72 O 2 6.000 2.621 2.621 0.000 0.758
73 Cu 1 11.000 5.690 5.690 -0.000 -0.379
74 Cu 1 11.000 5.686 5.686 -0.000 -0.373
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.629 2.629 -0.000 0.742
77 Cu 1 11.000 5.690 5.690 0.000 -0.380
78 O 2 6.000 2.620 2.620 -0.000 0.760
79 O 2 6.000 2.629 2.629 0.000 0.741
80 Cu 1 11.000 5.689 5.689 0.000 -0.378
81 O 2 6.000 2.627 2.627 -0.000 0.746
82 Cu 1 11.000 5.692 5.692 0.000 -0.384
83 Cu 1 11.000 5.689 5.689 0.000 -0.378
84 O 2 6.000 2.620 2.620 -0.000 0.759
85 Cu 1 11.000 5.499 5.499 0.000 0.003
86 Cu 1 11.000 5.690 5.690 -0.000 -0.380
87 Cu 1 11.000 5.691 5.691 -0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.758
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.714 5.714 0.000 -0.427
91 Cu 1 11.000 5.714 5.714 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.714 5.714 0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.499 5.499 0.000 0.003
101 Cu 1 11.000 5.689 5.689 -0.000 -0.379
102 Cu 1 11.000 5.690 5.690 -0.000 -0.379
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.428
105 Cu 1 11.000 5.498 5.498 0.000 0.004
106 Cu 1 11.000 5.690 5.690 -0.000 -0.380
107 Cu 1 11.000 5.691 5.691 0.000 -0.383
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.659 5.659 0.000 -0.318
110 Cu 1 11.000 5.676 5.676 -0.000 -0.353
111 Cu 1 11.000 5.660 5.660 0.000 -0.319
112 O 2 6.000 2.648 2.648 0.000 0.703
113 Cu 1 11.000 5.664 5.664 -0.000 -0.328
114 Cu 1 11.000 5.685 5.685 0.000 -0.370
115 Cu 1 11.000 5.672 5.672 -0.000 -0.344
116 Cu 1 11.000 5.697 5.697 0.000 -0.394
117 O 2 6.000 2.636 2.636 -0.000 0.728
118 Cu 1 11.000 5.558 5.558 -0.000 -0.117
119 O 2 6.000 2.673 2.673 -0.000 0.653
120 Cu 1 11.000 5.676 5.676 0.000 -0.351
121 Cu 1 11.000 5.559 5.559 0.000 -0.117
122 O 2 6.000 2.688 2.688 -0.000 0.623
123 Cu 1 11.000 5.664 5.664 0.000 -0.329
124 Cu 1 11.000 5.661 5.661 0.000 -0.322
125 Cu 1 11.000 5.682 5.682 0.000 -0.364
126 O 2 6.000 2.653 2.653 0.000 0.695
127 Cu 1 11.000 5.665 5.665 -0.000 -0.330
128 Cu 1 11.000 5.690 5.690 -0.000 -0.380
129 Cu 1 11.000 5.699 5.699 0.000 -0.397
130 O 2 6.000 2.640 2.640 -0.000 0.720
131 Cu 1 11.000 5.668 5.668 0.000 -0.336
132 Cu 1 11.000 5.663 5.663 0.000 -0.326
133 Cu 1 11.000 5.648 5.648 -0.000 -0.296
134 O 2 6.000 2.638 2.638 -0.000 0.725
135 Cu 1 11.000 5.665 5.665 -0.000 -0.329
136 Cu 1 11.000 5.684 5.684 0.000 -0.368
137 Cu 1 11.000 5.694 5.694 0.000 -0.388
138 Cu 1 11.000 5.697 5.697 -0.000 -0.394
139 O 2 6.000 2.641 2.641 -0.000 0.717
140 Cu 1 11.000 5.554 5.554 0.000 -0.107
141 O 2 6.000 2.674 2.674 0.000 0.652
142 Cu 1 11.000 5.666 5.666 -0.000 -0.333
143 Cu 1 11.000 5.693 5.693 0.000 -0.385
144 Cu 1 11.000 5.674 5.674 0.000 -0.349
145 Cu 1 11.000 5.699 5.699 0.000 -0.399
146 O 2 6.000 2.653 2.653 -0.000 0.695
147 Cu 1 11.000 5.561 5.561 0.000 -0.122
148 O 2 6.000 2.682 2.682 0.000 0.636
149 O 2 6.000 2.764 2.764 0.000 0.471
150 Cu 1 11.000 5.649 5.649 -0.000 -0.297
151 Cu 1 11.000 5.664 5.664 -0.000 -0.328
152 Cu 1 11.000 5.674 5.674 0.000 -0.348
153 O 2 6.000 2.649 2.649 0.000 0.703
154 Cu 1 11.000 5.566 5.566 -0.000 -0.133
155 O 2 6.000 2.682 2.682 0.000 0.637
156 O 2 6.000 2.757 2.757 -0.000 0.487
157 Cu 1 11.000 5.660 5.660 0.000 -0.320
158 Cu 1 11.000 5.676 5.676 0.000 -0.353
159 Cu 1 11.000 5.670 5.670 0.000 -0.340
160 Cu 1 11.000 5.675 5.675 0.000 -0.350
161 O 2 6.000 2.636 2.636 -0.000 0.727
162 Cu 1 11.000 5.662 5.662 -0.000 -0.325
163 Cu 1 11.000 5.690 5.690 -0.000 -0.380
164 Cu 1 11.000 5.696 5.696 -0.000 -0.393
165 O 2 6.000 2.641 2.641 -0.000 0.718
166 Cu 1 11.000 5.667 5.667 -0.000 -0.333
167 Cu 1 11.000 5.671 5.671 -0.000 -0.342
168 Cu 1 11.000 5.659 5.659 0.000 -0.317
169 O 2 6.000 2.651 2.651 0.000 0.698
170 Cu 1 11.000 5.669 5.669 -0.000 -0.339
171 Cu 1 11.000 5.666 5.666 -0.000 -0.331
172 Cu 1 11.000 5.683 5.683 -0.000 -0.367
173 Cu 1 11.000 5.682 5.682 -0.000 -0.365
174 O 2 6.000 2.639 2.639 -0.000 0.722
175 Cu 1 11.000 5.569 5.569 -0.000 -0.139
176 O 2 6.000 2.665 2.665 -0.000 0.670
177 O 2 6.000 2.746 2.746 -0.000 0.507
178 Cu 1 11.000 5.568 5.568 0.000 -0.136
179 O 2 6.000 2.674 2.674 0.000 0.651
180 O 2 6.000 2.755 2.755 -0.000 0.489
181 Cu 1 11.000 5.668 5.668 0.000 -0.336
182 O 2 6.000 2.649 2.649 0.000 0.702
183 Cu 1 11.000 5.659 5.659 0.000 -0.318
184 Cu 1 11.000 5.688 5.688 0.000 -0.376
185 Cu 1 11.000 5.666 5.666 0.000 -0.332
186 Cu 1 11.000 5.697 5.697 0.000 -0.394
187 O 2 6.000 2.632 2.632 -0.000 0.735
188 O 2 6.000 2.756 2.756 -0.000 0.488
189 Cu 1 11.000 5.681 5.681 0.000 -0.362
190 Cu 1 11.000 5.547 5.547 -0.000 -0.093
191 O 2 6.000 2.679 2.679 0.000 0.642
192 Cu 1 11.000 5.661 5.661 0.000 -0.322
193 O 2 6.000 2.643 2.643 0.000 0.714
194 Cu 1 11.000 5.661 5.661 -0.000 -0.321
195 Cu 1 11.000 5.689 5.689 0.000 -0.378
196 Cu 1 11.000 5.699 5.699 0.000 -0.399
197 O 2 6.000 2.639 2.639 -0.000 0.722
198 Cu 1 11.000 5.664 5.664 -0.000 -0.327
199 Cu 1 11.000 5.668 5.668 -0.000 -0.335
200 Cu 1 11.000 5.673 5.673 -0.000 -0.347
201 Cu 1 11.000 5.687 5.687 -0.000 -0.374
202 O 2 6.000 2.641 2.641 -0.000 0.719
203 Cu 1 11.000 5.573 5.573 0.000 -0.147
204 O 2 6.000 2.666 2.666 -0.000 0.668
205 O 2 6.000 2.755 2.755 0.000 0.489
206 Cu 1 11.000 5.664 5.664 -0.000 -0.328
207 O 2 6.000 2.642 2.642 -0.000 0.717
208 Cu 1 11.000 5.668 5.668 -0.000 -0.336
209 Cu 1 11.000 5.663 5.663 0.000 -0.327
210 Cu 1 11.000 5.670 5.670 -0.000 -0.339
211 Cu 1 11.000 5.675 5.675 -0.000 -0.350
212 Cu 1 11.000 5.662 5.662 -0.000 -0.324
213 Cu 1 11.000 5.659 5.659 0.000 -0.318
214 O 2 6.000 2.763 2.763 0.000 0.475
215 O 2 6.000 2.751 2.751 0.000 0.498
216 O 2 6.000 2.755 2.755 -0.000 0.490
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.726
1 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.011 0.011 0.012 0.011 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.726
64 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.725
71 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.725
82 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.725
87 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.716
115 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.946 0.946 0.946 0.946 4.728
118 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.946 0.946 0.946 0.946 0.946 4.728
121 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.725
128 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.718
133 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.943 0.943 0.943 0.943 0.943 4.715
136 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.726
140 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.943 0.943 0.943 0.943 0.943 4.716
144 2 0.014 0.013 0.013 0.013 0.014 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.727
147 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.721
150 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.716
152 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.727
154 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.718
160 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.947 0.947 0.947 0.947 0.947 4.733
164 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.719
166 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.943 0.943 0.943 0.943 0.943 4.716
168 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.716
171 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.729
173 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.714
185 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.947 0.947 0.947 0.946 4.732
186 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.721
189 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.727
190 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.944 0.944 0.944 0.944 0.944 4.720
199 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.720
200 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.732
201 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.725
203 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.720
206 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.718
211 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.726
1 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.011 0.011 0.012 0.011 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.726
64 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.725
71 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.725
82 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.725
87 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.716
115 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.731
116 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.946 0.946 0.946 0.946 4.728
118 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.946 0.946 0.946 0.946 0.946 4.728
121 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.725
128 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.718
133 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.724
135 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.943 0.943 0.943 0.943 0.943 4.715
136 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.726
140 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.725
142 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.943 0.943 0.943 0.943 0.943 4.716
144 2 0.014 0.013 0.013 0.013 0.014 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.727
147 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.721
150 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.716
152 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.727
154 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.724
159 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.718
160 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.726
163 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.947 0.947 0.947 0.947 0.947 4.733
164 2 0.010 0.010 0.010 0.010 0.010 0.050
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.719
166 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.943 0.943 0.943 0.943 0.943 4.716
168 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.716
171 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.729
173 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.714
185 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.947 0.947 0.947 0.946 4.732
186 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.721
189 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.727
190 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.944 0.944 0.944 0.944 0.944 4.720
199 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.720
200 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.732
201 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.725
203 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.720
206 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.718
211 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.945 0.945 0.945 0.945 0.945 4.723
212 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.398185004679362
-------- Informations at step = 19 ------------
Optimization Method = BFGS
Total Energy = -8065.3981850047
Real energy change = 0.0361583928
Predicted change in energy = -0.0054596562
Scaling factor = 0.6702247979
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 281.791
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0291908440
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0115921055
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0026690359
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 20
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.6 0.01310043 -8065.3634343783 -8.07E+03
2 Broy./Diag. 0.10E+00 10.7 0.00127183 -8065.1743425235 1.89E-01
3 Broy./Diag. 0.10E+00 10.7 0.00464737 -8065.2798446505 -1.06E-01
4 Broy./Diag. 0.10E+00 10.9 0.00070641 -8065.4225778541 -1.43E-01
5 Broy./Diag. 0.10E+00 10.8 0.00122276 -8065.4129962937 9.58E-03
6 Broy./Diag. 0.10E+00 10.8 0.00036084 -8065.3967075007 1.63E-02
7 Broy./Diag. 0.10E+00 10.6 0.00059230 -8065.3805693636 1.61E-02
8 Broy./Diag. 0.10E+00 10.8 0.00034267 -8065.3688737549 1.17E-02
9 Broy./Diag. 0.10E+00 11.2 0.00022004 -8065.3786242588 -9.75E-03
10 Broy./Diag. 0.10E+00 10.5 0.00016371 -8065.3846243330 -6.00E-03
11 Broy./Diag. 0.10E+00 11.2 0.00006686 -8065.3851733149 -5.49E-04
12 Broy./Diag. 0.10E+00 10.9 0.00005268 -8065.3837429524 1.43E-03
13 Broy./Diag. 0.10E+00 10.8 0.00001369 -8065.3806350217 3.11E-03
14 Broy./Diag. 0.10E+00 10.8 0.00003144 -8065.3814297333 -7.95E-04
15 Broy./Diag. 0.10E+00 11.3 0.00000672 -8065.3836914514 -2.26E-03
16 Broy./Diag. 0.10E+00 10.8 0.00001580 -8065.3832876431 4.04E-04
17 Broy./Diag. 0.10E+00 10.9 0.00000309 -8065.3823768962 9.11E-04
18 Broy./Diag. 0.10E+00 11.5 0.00001887 -8065.3820182713 3.59E-04
19 Broy./Diag. 0.10E+00 11.1 0.00000503 -8065.3818683539 1.50E-04
20 Broy./Diag. 0.10E+00 11.2 0.00000638 -8065.3823089529 -4.41E-04
21 Broy./Diag. 0.10E+00 11.5 0.00000673 -8065.3825829437 -2.74E-04
22 Broy./Diag. 0.10E+00 11.2 0.00000456 -8065.3824045288 1.78E-04
23 Broy./Diag. 0.10E+00 11.3 0.00000393 -8065.3822385076 1.66E-04
24 Broy./Diag. 0.10E+00 12.3 0.00000096 -8065.3820543071 1.84E-04
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -2015.9997270795 0.0002729205
Core density on regular grids: 2015.9999819725 -0.0000180275
Total charge density on r-space grids: 0.0002548929
Total charge density g-space grids: 0.0002548929
Overlap energy of the core charge distribution: 0.00001742811024
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.01004533598780
Hartree energy: 1542.73211911798398
Exchange-correlation energy: -1374.96526932379129
Dispersion energy: -1.54881200217032
DFT+U energy: 11.27609797192792
Total energy: -8065.38205430714061
Integrated absolute spin density : 0.0001919213
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.372397 5.372397 0.255206 -0.000001
2 O 2 3.239253 3.239253 -0.478507 0.000000
3 O 2 3.234519 3.234519 -0.469038 0.000000
4 Cu 1 5.413777 5.413776 0.172447 0.000000
5 Cu 1 5.412446 5.412446 0.175109 -0.000000
6 Cu 1 5.412859 5.412859 0.174282 0.000000
7 O 2 3.241745 3.241745 -0.483489 -0.000000
8 Cu 1 5.291691 5.291691 0.416618 0.000000
9 Cu 1 5.385745 5.385745 0.228510 0.000000
10 Cu 1 5.394086 5.394086 0.211828 0.000001
11 Cu 1 5.387475 5.387475 0.225050 -0.000000
12 O 2 3.235326 3.235327 -0.470653 -0.000000
13 Cu 1 5.412944 5.412944 0.174112 -0.000000
14 Cu 1 5.412120 5.412120 0.175760 -0.000000
15 O 2 3.241840 3.241840 -0.483681 0.000000
16 Cu 1 5.412597 5.412597 0.174806 -0.000000
17 Cu 1 5.412979 5.412979 0.174042 -0.000001
18 Cu 1 5.412943 5.412944 0.174113 -0.000001
19 O 2 3.241837 3.241836 -0.483673 0.000001
20 Cu 1 5.292440 5.292440 0.415120 0.000000
21 Cu 1 5.386567 5.386566 0.226867 0.000001
22 Cu 1 5.386008 5.386008 0.227984 0.000000
23 Cu 1 5.388472 5.388472 0.223056 -0.000000
24 O 2 3.233494 3.233494 -0.466989 -0.000000
25 Cu 1 5.374011 5.374010 0.251979 0.000000
26 O 2 3.239139 3.239140 -0.478279 -0.000000
27 O 2 3.235495 3.235496 -0.470991 -0.000000
28 Cu 1 5.291433 5.291433 0.417133 -0.000000
29 Cu 1 5.388033 5.388033 0.223934 -0.000000
30 Cu 1 5.394111 5.394110 0.211779 0.000000
31 Cu 1 5.387906 5.387906 0.224188 0.000000
32 O 2 3.234774 3.234774 -0.469549 -0.000000
33 Cu 1 5.381185 5.381185 0.237629 -0.000000
34 O 2 3.240458 3.240458 -0.480916 0.000000
35 O 2 3.232468 3.232469 -0.464937 -0.000001
36 Cu 1 5.413028 5.413028 0.173945 -0.000000
37 O 2 3.233741 3.233741 -0.467482 -0.000001
38 Cu 1 5.413525 5.413525 0.172951 -0.000000
39 Cu 1 5.413788 5.413788 0.172424 -0.000000
40 Cu 1 5.412596 5.412596 0.174809 -0.000000
41 O 2 3.241842 3.241842 -0.483684 0.000000
42 Cu 1 5.292151 5.292151 0.415699 0.000000
43 Cu 1 5.385280 5.385280 0.229440 0.000000
44 Cu 1 5.390396 5.390396 0.219209 -0.000000
45 Cu 1 5.388701 5.388700 0.222599 0.000001
46 O 2 3.234515 3.234515 -0.469030 -0.000000
47 Cu 1 5.371183 5.371184 0.257633 -0.000001
48 O 2 3.239275 3.239275 -0.478551 0.000000
49 Cu 1 5.412771 5.412772 0.174457 -0.000000
50 Cu 1 5.412506 5.412506 0.174988 -0.000000
51 O 2 3.241698 3.241697 -0.483395 0.000000
52 Cu 1 5.291622 5.291622 0.416756 -0.000000
53 Cu 1 5.385777 5.385777 0.228445 -0.000000
54 Cu 1 5.388466 5.388466 0.223068 0.000001
55 Cu 1 5.388322 5.388322 0.223356 -0.000001
56 O 2 3.235748 3.235748 -0.471495 0.000000
57 Cu 1 5.375001 5.375002 0.249997 -0.000001
58 O 2 3.239807 3.239807 -0.479614 0.000000
59 O 2 3.237960 3.237960 -0.475921 0.000000
60 Cu 1 5.413685 5.413685 0.172630 -0.000000
61 Cu 1 5.413317 5.413317 0.173366 -0.000000
62 Cu 1 5.412297 5.412298 0.175405 -0.000000
63 O 2 3.241762 3.241761 -0.483522 0.000001
64 Cu 1 5.370036 5.370037 0.259927 -0.000000
65 O 2 3.239063 3.239063 -0.478126 0.000000
66 O 2 3.232544 3.232544 -0.465088 0.000000
67 Cu 1 5.412782 5.412782 0.174435 -0.000000
68 Cu 1 5.291289 5.291289 0.417422 -0.000000
69 Cu 1 5.388276 5.388276 0.223448 0.000001
70 Cu 1 5.393081 5.393081 0.213837 0.000000
71 Cu 1 5.389938 5.389938 0.220124 -0.000000
72 O 2 3.234822 3.234822 -0.469643 0.000000
73 Cu 1 5.390661 5.390660 0.218679 0.000000
74 Cu 1 5.367059 5.367059 0.265882 -0.000000
75 O 2 3.239109 3.239109 -0.478217 0.000000
76 O 2 3.235131 3.235131 -0.470262 0.000000
77 Cu 1 5.374061 5.374061 0.251878 -0.000001
78 O 2 3.239495 3.239495 -0.478990 0.000000
79 O 2 3.232359 3.232359 -0.464718 -0.000001
80 Cu 1 5.388670 5.388670 0.222660 -0.000000
81 O 2 3.233875 3.233874 -0.467749 0.000000
82 Cu 1 5.385884 5.385884 0.228232 0.000000
83 Cu 1 5.375004 5.375004 0.249993 -0.000000
84 O 2 3.240150 3.240150 -0.480299 0.000000
85 Cu 1 5.291921 5.291921 0.416158 -0.000000
86 Cu 1 5.392765 5.392765 0.214469 0.000000
87 Cu 1 5.387467 5.387467 0.225066 0.000000
88 O 2 3.233973 3.233974 -0.467947 -0.000000
89 Cu 1 5.413255 5.413255 0.173491 -0.000000
90 Cu 1 5.412701 5.412701 0.174597 -0.000000
91 Cu 1 5.412724 5.412724 0.174551 -0.000000
92 O 2 3.241834 3.241833 -0.483667 0.000001
93 Cu 1 5.413191 5.413191 0.173617 -0.000000
94 Cu 1 5.412552 5.412552 0.174897 0.000000
95 O 2 3.241745 3.241745 -0.483490 -0.000000
96 Cu 1 5.413570 5.413570 0.172859 0.000000
97 Cu 1 5.413295 5.413295 0.173409 0.000000
98 Cu 1 5.412437 5.412437 0.175126 -0.000000
99 O 2 3.241750 3.241750 -0.483500 -0.000000
100 Cu 1 5.291886 5.291886 0.416227 0.000000
101 Cu 1 5.387245 5.387245 0.225510 0.000000
102 Cu 1 5.389876 5.389875 0.220249 0.000001
103 O 2 3.233920 3.233920 -0.467840 -0.000000
104 Cu 1 5.412554 5.412554 0.174892 -0.000000
105 Cu 1 5.291433 5.291433 0.417134 0.000000
106 Cu 1 5.393685 5.393684 0.212631 0.000001
107 Cu 1 5.386706 5.386707 0.226587 -0.000000
108 O 2 3.235304 3.235304 -0.470609 -0.000000
109 Cu 1 5.376740 5.376740 0.246520 0.000001
110 Cu 1 5.393522 5.393521 0.212956 0.000001
111 Cu 1 5.379507 5.379506 0.240987 0.000000
112 O 2 3.230326 3.230326 -0.460652 0.000000
113 Cu 1 5.387663 5.387663 0.224674 0.000000
114 Cu 1 5.403869 5.403870 0.192261 -0.000000
115 Cu 1 5.381622 5.381623 0.236755 -0.000001
116 Cu 1 5.405834 5.405834 0.188333 -0.000000
117 O 2 3.252009 3.252009 -0.504018 0.000000
118 Cu 1 5.306488 5.306488 0.387024 -0.000001
119 O 2 3.239988 3.239989 -0.479977 -0.000001
120 Cu 1 5.374259 5.374259 0.251482 0.000000
121 Cu 1 5.300019 5.300019 0.399962 0.000000
122 O 2 3.234347 3.234349 -0.468696 -0.000001
123 Cu 1 5.388290 5.388290 0.223420 0.000000
124 Cu 1 5.379788 5.379787 0.240425 0.000001
125 Cu 1 5.394451 5.394451 0.211098 -0.000000
126 O 2 3.231514 3.231514 -0.463027 -0.000000
127 Cu 1 5.390804 5.390804 0.218392 -0.000000
128 Cu 1 5.403079 5.403079 0.193841 0.000000
129 Cu 1 5.394886 5.394886 0.210229 -0.000000
130 O 2 3.250339 3.250339 -0.500677 0.000000
131 Cu 1 5.380563 5.380563 0.238874 0.000001
132 Cu 1 5.372006 5.372006 0.255987 -0.000000
133 Cu 1 5.374377 5.374377 0.251245 -0.000000
134 O 2 3.229592 3.229593 -0.459185 -0.000001
135 Cu 1 5.391037 5.391036 0.217927 0.000001
136 Cu 1 5.399375 5.399375 0.201250 0.000000
137 Cu 1 5.394943 5.394943 0.210114 0.000000
138 Cu 1 5.403208 5.403208 0.193584 0.000000
139 O 2 3.249396 3.249396 -0.498791 -0.000000
140 Cu 1 5.302555 5.302555 0.394890 0.000000
141 O 2 3.233491 3.233491 -0.466982 0.000000
142 Cu 1 5.397541 5.397540 0.204919 0.000000
143 Cu 1 5.402368 5.402368 0.195264 -0.000000
144 Cu 1 5.370687 5.370688 0.258625 -0.000000
145 Cu 1 5.404450 5.404450 0.191100 0.000000
146 O 2 3.249537 3.249538 -0.499075 -0.000000
147 Cu 1 5.306510 5.306510 0.386981 0.000000
148 O 2 3.235219 3.235221 -0.470440 -0.000002
149 O 2 3.235924 3.235922 -0.471846 0.000002
150 Cu 1 5.367064 5.367063 0.265874 0.000001
151 Cu 1 5.383174 5.383173 0.233653 0.000001
152 Cu 1 5.391946 5.391946 0.216107 -0.000000
153 O 2 3.228837 3.228836 -0.457673 0.000000
154 Cu 1 5.307153 5.307153 0.385695 -0.000000
155 O 2 3.234821 3.234822 -0.469643 -0.000000
156 O 2 3.241826 3.241827 -0.483652 -0.000001
157 Cu 1 5.369741 5.369742 0.260516 -0.000001
158 Cu 1 5.392601 5.392600 0.214799 0.000000
159 Cu 1 5.385776 5.385775 0.228448 0.000001
160 Cu 1 5.390061 5.390061 0.219878 -0.000000
161 O 2 3.229633 3.229633 -0.459265 -0.000000
162 Cu 1 5.383367 5.383367 0.233266 -0.000000
163 Cu 1 5.396132 5.396132 0.207736 -0.000000
164 Cu 1 5.398329 5.398328 0.203343 0.000001
165 O 2 3.252198 3.252197 -0.504395 0.000000
166 Cu 1 5.384312 5.384310 0.231378 0.000001
167 Cu 1 5.388245 5.388243 0.223513 0.000002
168 Cu 1 5.386377 5.386377 0.227245 0.000000
169 O 2 3.231443 3.231444 -0.462887 -0.000001
170 Cu 1 5.393324 5.393323 0.213353 0.000000
171 Cu 1 5.393958 5.393959 0.212082 -0.000001
172 Cu 1 5.383445 5.383444 0.233112 0.000001
173 Cu 1 5.401097 5.401097 0.197806 -0.000000
174 O 2 3.251754 3.251754 -0.503508 0.000000
175 Cu 1 5.308399 5.308399 0.383202 0.000000
176 O 2 3.230436 3.230437 -0.460873 -0.000000
177 O 2 3.236190 3.236190 -0.472380 -0.000000
178 Cu 1 5.305705 5.305705 0.388590 -0.000000
179 O 2 3.237993 3.237994 -0.475987 -0.000001
180 O 2 3.240110 3.240110 -0.480221 -0.000000
181 Cu 1 5.389196 5.389195 0.221610 0.000001
182 O 2 3.233058 3.233058 -0.466116 -0.000000
183 Cu 1 5.383524 5.383524 0.232952 -0.000000
184 Cu 1 5.407537 5.407537 0.184925 -0.000000
185 Cu 1 5.378920 5.378920 0.242160 -0.000000
186 Cu 1 5.399447 5.399447 0.201106 0.000000
187 O 2 3.251365 3.251365 -0.502729 0.000000
188 O 2 3.236428 3.236428 -0.472856 -0.000001
189 Cu 1 5.381904 5.381905 0.236191 -0.000000
190 Cu 1 5.296290 5.296290 0.407420 0.000001
191 O 2 3.235867 3.235867 -0.471734 -0.000000
192 Cu 1 5.381647 5.381646 0.236707 0.000001
193 O 2 3.230355 3.230355 -0.460710 -0.000000
194 Cu 1 5.391309 5.391309 0.217381 -0.000000
195 Cu 1 5.402154 5.402154 0.195692 -0.000000
196 Cu 1 5.397469 5.397470 0.205061 -0.000000
197 O 2 3.249328 3.249328 -0.498656 -0.000000
198 Cu 1 5.393858 5.393858 0.212283 -0.000000
199 Cu 1 5.386178 5.386178 0.227644 -0.000001
200 Cu 1 5.382625 5.382625 0.234750 0.000000
201 Cu 1 5.406583 5.406582 0.186835 0.000000
202 O 2 3.247043 3.247043 -0.494086 0.000000
203 Cu 1 5.311904 5.311904 0.376191 -0.000000
204 O 2 3.227318 3.227320 -0.454639 -0.000002
205 O 2 3.236291 3.236293 -0.472584 -0.000002
206 Cu 1 5.378386 5.378385 0.243229 0.000001
207 O 2 3.228319 3.228319 -0.456639 -0.000000
208 Cu 1 5.379564 5.379563 0.240872 0.000001
209 Cu 1 5.390939 5.390939 0.218121 -0.000000
210 Cu 1 5.381692 5.381691 0.236616 0.000001
211 Cu 1 5.391298 5.391297 0.217405 0.000000
212 Cu 1 5.376543 5.376542 0.246915 0.000001
213 Cu 1 5.382909 5.382909 0.234182 -0.000000
214 O 2 3.235471 3.235474 -0.470945 -0.000003
215 O 2 3.234970 3.234969 -0.469939 0.000001
216 O 2 3.238326 3.238326 -0.476652 0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.688 5.688 -0.000 -0.377
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.627 2.627 0.000 0.745
4 Cu 1 11.000 5.714 5.714 0.000 -0.428
5 Cu 1 11.000 5.714 5.714 0.000 -0.427
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.004
9 Cu 1 11.000 5.690 5.690 0.000 -0.380
10 Cu 1 11.000 5.690 5.690 0.000 -0.379
11 Cu 1 11.000 5.691 5.691 -0.000 -0.382
12 O 2 6.000 2.621 2.621 -0.000 0.758
13 Cu 1 11.000 5.714 5.714 0.000 -0.428
14 Cu 1 11.000 5.713 5.713 0.000 -0.427
15 O 2 6.000 2.735 2.735 0.000 0.530
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.714 5.714 -0.000 -0.427
18 Cu 1 11.000 5.714 5.714 -0.000 -0.427
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 -0.000 0.003
21 Cu 1 11.000 5.689 5.689 0.000 -0.378
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.689 5.689 0.000 -0.378
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.692 5.692 0.000 -0.384
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.627 2.627 -0.000 0.747
28 Cu 1 11.000 5.498 5.498 -0.000 0.004
29 Cu 1 11.000 5.691 5.691 0.000 -0.382
30 Cu 1 11.000 5.689 5.689 0.000 -0.379
31 Cu 1 11.000 5.691 5.691 0.000 -0.382
32 O 2 6.000 2.621 2.621 -0.000 0.758
33 Cu 1 11.000 5.694 5.694 0.000 -0.389
34 O 2 6.000 2.620 2.620 -0.000 0.759
35 O 2 6.000 2.627 2.627 -0.000 0.746
36 Cu 1 11.000 5.714 5.714 0.000 -0.427
37 O 2 6.000 2.629 2.629 -0.000 0.742
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.713 5.713 0.000 -0.427
41 O 2 6.000 2.735 2.735 0.000 0.530
42 Cu 1 11.000 5.499 5.499 -0.000 0.003
43 Cu 1 11.000 5.691 5.691 0.000 -0.382
44 Cu 1 11.000 5.689 5.689 0.000 -0.379
45 Cu 1 11.000 5.690 5.690 0.000 -0.381
46 O 2 6.000 2.621 2.621 -0.000 0.758
47 Cu 1 11.000 5.685 5.685 -0.000 -0.369
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.427
50 Cu 1 11.000 5.714 5.714 -0.000 -0.427
51 O 2 6.000 2.735 2.735 0.000 0.530
52 Cu 1 11.000 5.498 5.498 -0.000 0.004
53 Cu 1 11.000 5.689 5.689 0.000 -0.379
54 Cu 1 11.000 5.689 5.689 0.000 -0.379
55 Cu 1 11.000 5.690 5.690 -0.000 -0.381
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.693 5.693 0.000 -0.385
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.629 2.629 0.000 0.742
60 Cu 1 11.000 5.714 5.714 -0.000 -0.428
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.427
63 O 2 6.000 2.735 2.735 0.000 0.530
64 Cu 1 11.000 5.683 5.683 0.000 -0.366
65 O 2 6.000 2.620 2.620 0.000 0.760
66 O 2 6.000 2.623 2.623 -0.000 0.754
67 Cu 1 11.000 5.714 5.714 0.000 -0.427
68 Cu 1 11.000 5.498 5.498 -0.000 0.004
69 Cu 1 11.000 5.691 5.691 0.000 -0.382
70 Cu 1 11.000 5.691 5.691 0.000 -0.381
71 Cu 1 11.000 5.691 5.691 -0.000 -0.382
72 O 2 6.000 2.621 2.621 -0.000 0.758
73 Cu 1 11.000 5.689 5.689 0.000 -0.378
74 Cu 1 11.000 5.684 5.684 0.000 -0.367
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.629 2.629 -0.000 0.742
77 Cu 1 11.000 5.688 5.688 -0.000 -0.375
78 O 2 6.000 2.620 2.620 0.000 0.760
79 O 2 6.000 2.627 2.627 -0.000 0.746
80 Cu 1 11.000 5.689 5.689 0.000 -0.377
81 O 2 6.000 2.626 2.626 0.000 0.748
82 Cu 1 11.000 5.692 5.692 0.000 -0.384
83 Cu 1 11.000 5.687 5.687 0.000 -0.374
84 O 2 6.000 2.620 2.620 -0.000 0.759
85 Cu 1 11.000 5.498 5.498 -0.000 0.003
86 Cu 1 11.000 5.689 5.689 0.000 -0.379
87 Cu 1 11.000 5.690 5.690 0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.758
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.714 5.714 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 -0.000 -0.427
92 O 2 6.000 2.735 2.735 0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.714 5.714 0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.428
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.427
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.689 5.689 0.000 -0.378
102 Cu 1 11.000 5.690 5.690 0.000 -0.379
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.427
105 Cu 1 11.000 5.498 5.498 -0.000 0.004
106 Cu 1 11.000 5.690 5.690 0.000 -0.379
107 Cu 1 11.000 5.691 5.691 -0.000 -0.382
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.651 5.651 0.000 -0.302
110 Cu 1 11.000 5.674 5.674 0.000 -0.347
111 Cu 1 11.000 5.658 5.658 0.000 -0.317
112 O 2 6.000 2.649 2.649 0.000 0.701
113 Cu 1 11.000 5.662 5.662 0.000 -0.325
114 Cu 1 11.000 5.682 5.682 0.000 -0.364
115 Cu 1 11.000 5.670 5.670 -0.000 -0.340
116 Cu 1 11.000 5.700 5.700 0.000 -0.399
117 O 2 6.000 2.635 2.635 -0.000 0.730
118 Cu 1 11.000 5.565 5.565 -0.000 -0.130
119 O 2 6.000 2.673 2.673 -0.000 0.653
120 Cu 1 11.000 5.680 5.680 0.000 -0.360
121 Cu 1 11.000 5.570 5.570 0.000 -0.140
122 O 2 6.000 2.694 2.694 -0.000 0.611
123 Cu 1 11.000 5.663 5.663 0.000 -0.327
124 Cu 1 11.000 5.659 5.659 0.000 -0.319
125 Cu 1 11.000 5.679 5.679 0.000 -0.359
126 O 2 6.000 2.655 2.655 -0.000 0.689
127 Cu 1 11.000 5.663 5.663 0.000 -0.326
128 Cu 1 11.000 5.687 5.687 0.000 -0.375
129 Cu 1 11.000 5.696 5.696 0.000 -0.392
130 O 2 6.000 2.640 2.640 -0.000 0.719
131 Cu 1 11.000 5.661 5.661 0.000 -0.323
132 Cu 1 11.000 5.662 5.662 0.000 -0.325
133 Cu 1 11.000 5.642 5.642 0.000 -0.284
134 O 2 6.000 2.644 2.644 -0.000 0.712
135 Cu 1 11.000 5.663 5.663 0.000 -0.327
136 Cu 1 11.000 5.684 5.684 0.000 -0.368
137 Cu 1 11.000 5.694 5.694 0.000 -0.387
138 Cu 1 11.000 5.694 5.694 -0.000 -0.388
139 O 2 6.000 2.639 2.639 -0.000 0.723
140 Cu 1 11.000 5.561 5.561 0.000 -0.123
141 O 2 6.000 2.670 2.670 0.000 0.659
142 Cu 1 11.000 5.667 5.667 0.000 -0.334
143 Cu 1 11.000 5.686 5.686 0.000 -0.373
144 Cu 1 11.000 5.676 5.676 0.000 -0.352
145 Cu 1 11.000 5.697 5.697 0.000 -0.394
146 O 2 6.000 2.656 2.656 -0.000 0.688
147 Cu 1 11.000 5.579 5.579 0.000 -0.158
148 O 2 6.000 2.684 2.684 -0.000 0.632
149 O 2 6.000 2.768 2.768 0.000 0.464
150 Cu 1 11.000 5.639 5.639 0.000 -0.278
151 Cu 1 11.000 5.663 5.663 0.000 -0.326
152 Cu 1 11.000 5.671 5.671 -0.000 -0.342
153 O 2 6.000 2.650 2.650 0.000 0.701
154 Cu 1 11.000 5.575 5.575 0.000 -0.149
155 O 2 6.000 2.680 2.680 -0.000 0.641
156 O 2 6.000 2.758 2.758 -0.000 0.485
157 Cu 1 11.000 5.663 5.663 0.000 -0.325
158 Cu 1 11.000 5.674 5.674 -0.000 -0.347
159 Cu 1 11.000 5.671 5.671 0.000 -0.342
160 Cu 1 11.000 5.673 5.673 0.000 -0.346
161 O 2 6.000 2.640 2.640 -0.000 0.721
162 Cu 1 11.000 5.662 5.662 0.000 -0.323
163 Cu 1 11.000 5.688 5.688 0.000 -0.377
164 Cu 1 11.000 5.696 5.696 0.000 -0.391
165 O 2 6.000 2.643 2.643 -0.000 0.713
166 Cu 1 11.000 5.667 5.667 0.000 -0.333
167 Cu 1 11.000 5.666 5.666 0.000 -0.332
168 Cu 1 11.000 5.658 5.658 0.000 -0.316
169 O 2 6.000 2.650 2.650 -0.000 0.699
170 Cu 1 11.000 5.669 5.669 0.000 -0.338
171 Cu 1 11.000 5.667 5.667 -0.000 -0.334
172 Cu 1 11.000 5.685 5.685 0.000 -0.370
173 Cu 1 11.000 5.682 5.682 -0.000 -0.363
174 O 2 6.000 2.638 2.638 -0.000 0.725
175 Cu 1 11.000 5.577 5.577 -0.000 -0.154
176 O 2 6.000 2.666 2.666 -0.000 0.667
177 O 2 6.000 2.746 2.746 -0.000 0.507
178 Cu 1 11.000 5.575 5.575 0.000 -0.149
179 O 2 6.000 2.672 2.672 -0.000 0.656
180 O 2 6.000 2.760 2.760 0.000 0.480
181 Cu 1 11.000 5.665 5.665 0.000 -0.329
182 O 2 6.000 2.651 2.651 -0.000 0.699
183 Cu 1 11.000 5.658 5.658 0.000 -0.317
184 Cu 1 11.000 5.689 5.689 0.000 -0.378
185 Cu 1 11.000 5.669 5.669 0.000 -0.337
186 Cu 1 11.000 5.699 5.699 -0.000 -0.398
187 O 2 6.000 2.634 2.634 -0.000 0.731
188 O 2 6.000 2.759 2.759 -0.000 0.483
189 Cu 1 11.000 5.682 5.682 0.000 -0.364
190 Cu 1 11.000 5.559 5.559 0.000 -0.118
191 O 2 6.000 2.676 2.676 0.000 0.648
192 Cu 1 11.000 5.657 5.657 0.000 -0.314
193 O 2 6.000 2.645 2.645 -0.000 0.709
194 Cu 1 11.000 5.663 5.663 0.000 -0.326
195 Cu 1 11.000 5.690 5.690 0.000 -0.380
196 Cu 1 11.000 5.692 5.692 -0.000 -0.383
197 O 2 6.000 2.639 2.639 -0.000 0.722
198 Cu 1 11.000 5.662 5.662 0.000 -0.324
199 Cu 1 11.000 5.667 5.667 0.000 -0.333
200 Cu 1 11.000 5.674 5.674 0.000 -0.348
201 Cu 1 11.000 5.688 5.688 0.000 -0.376
202 O 2 6.000 2.637 2.637 0.000 0.726
203 Cu 1 11.000 5.584 5.584 -0.000 -0.167
204 O 2 6.000 2.676 2.676 -0.000 0.649
205 O 2 6.000 2.750 2.750 -0.000 0.500
206 Cu 1 11.000 5.655 5.655 0.000 -0.310
207 O 2 6.000 2.643 2.643 0.000 0.714
208 Cu 1 11.000 5.662 5.662 0.000 -0.325
209 Cu 1 11.000 5.663 5.663 0.000 -0.326
210 Cu 1 11.000 5.669 5.669 0.000 -0.338
211 Cu 1 11.000 5.674 5.674 0.000 -0.348
212 Cu 1 11.000 5.660 5.660 0.000 -0.321
213 Cu 1 11.000 5.658 5.658 0.000 -0.316
214 O 2 6.000 2.767 2.767 -0.000 0.466
215 O 2 6.000 2.750 2.750 0.000 0.501
216 O 2 6.000 2.754 2.754 0.000 0.491
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.726
64 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.725
71 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.725
82 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.725
87 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.716
115 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.727
118 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.726
121 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.943 0.943 0.943 0.943 0.943 4.715
136 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.943 0.943 0.943 0.943 0.943 4.716
144 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.725
147 2 0.012 0.012 0.011 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.716
152 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.726
154 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.943 0.943 0.943 0.943 0.943 4.717
168 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.715
171 2 0.014 0.013 0.013 0.013 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.728
173 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.722
178 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.715
185 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.732
186 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.721
189 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.944 0.944 0.944 0.944 0.944 4.720
199 2 0.013 0.013 0.012 0.012 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.719
200 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.945 0.945 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.720
206 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.718
211 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.945 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.725
31 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.726
64 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.725
71 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.725
82 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.725
87 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.716
115 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.727
118 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.726
121 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.943 0.943 0.943 0.943 0.943 4.715
136 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.943 0.943 0.943 0.943 0.943 4.716
144 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.725
147 2 0.012 0.012 0.011 0.011 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.716
152 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.726
154 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.943 0.943 0.943 0.943 0.943 4.717
168 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.715
171 2 0.014 0.013 0.013 0.013 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.728
173 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.722
178 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.945 0.945 0.945 0.945 0.945 4.723
181 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.723
184 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.715
185 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.732
186 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.721
189 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.725
198 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.944 0.944 0.944 0.944 0.944 4.720
199 2 0.013 0.013 0.012 0.012 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.719
200 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.945 0.945 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.720
206 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.718
211 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.945 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.382089114074006
-------- Informations at step = 20 ------------
Optimization Method = BFGS
Total Energy = -8065.3820891141
Real energy change = 0.0160958906
Predicted change in energy = -0.0065816062
Scaling factor = 0.6702247979
Step size = 0.1489513810
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 281.512
Convergence check :
Max. step size = 0.1489513810
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0239593388
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0132467497
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0027735906
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 21
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.6 0.01682387 -8065.3745000959 -8.07E+03
2 Broy./Diag. 0.10E+00 11.0 0.00272050 -8064.9331743876 4.41E-01
3 Broy./Diag. 0.10E+00 10.4 0.00943221 -8065.1589633730 -2.26E-01
4 Broy./Diag. 0.10E+00 10.5 0.00108602 -8065.4890612500 -3.30E-01
5 Broy./Diag. 0.10E+00 10.6 0.00156674 -8065.4621978536 2.69E-02
6 Broy./Diag. 0.10E+00 10.7 0.00094350 -8065.4374195792 2.48E-02
7 Broy./Diag. 0.10E+00 10.7 0.00106835 -8065.4064525715 3.10E-02
8 Broy./Diag. 0.10E+00 10.9 0.00056477 -8065.3892690839 1.72E-02
9 Broy./Diag. 0.10E+00 10.8 0.00026906 -8065.3916835114 -2.41E-03
10 Broy./Diag. 0.10E+00 11.4 0.00030609 -8065.3974719182 -5.79E-03
11 Broy./Diag. 0.10E+00 11.1 0.00007152 -8065.3996435576 -2.17E-03
12 Broy./Diag. 0.10E+00 11.5 0.00010099 -8065.4008360434 -1.19E-03
13 Broy./Diag. 0.10E+00 11.2 0.00001436 -8065.3965218906 4.31E-03
14 Broy./Diag. 0.10E+00 10.7 0.00007045 -8065.3961295800 3.92E-04
15 Broy./Diag. 0.10E+00 11.0 0.00001124 -8065.3947215020 1.41E-03
16 Broy./Diag. 0.10E+00 12.1 0.00006510 -8065.3935568765 1.16E-03
17 Broy./Diag. 0.10E+00 11.2 0.00000956 -8065.3913692703 2.19E-03
18 Broy./Diag. 0.10E+00 11.0 0.00002064 -8065.3912762328 9.30E-05
19 Broy./Diag. 0.10E+00 11.7 0.00001940 -8065.3910844648 1.92E-04
20 Broy./Diag. 0.10E+00 12.2 0.00001643 -8065.3913335540 -2.49E-04
21 Broy./Diag. 0.10E+00 11.0 0.00000827 -8065.3910601512 2.73E-04
22 Broy./Diag. 0.10E+00 12.0 0.00000382 -8065.3903449311 7.15E-04
23 Broy./Diag. 0.10E+00 11.3 0.00000761 -8065.3900267809 3.18E-04
24 Broy./Diag. 0.10E+00 12.5 0.00000223 -8065.3899929981 3.38E-05
25 Broy./Diag. 0.10E+00 12.3 0.00000428 -8065.3902405445 -2.48E-04
26 Broy./Diag. 0.10E+00 11.5 0.00000094 -8065.3906583677 -4.18E-04
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -2015.9997267637 0.0002732363
Core density on regular grids: 2015.9999819750 -0.0000180250
Total charge density on r-space grids: 0.0002552112
Total charge density g-space grids: 0.0002552112
Overlap energy of the core charge distribution: 0.00001670222159
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.00537926021025
Hartree energy: 1542.72749996308767
Exchange-correlation energy: -1374.96274219727411
Dispersion energy: -1.54952733513692
DFT+U energy: 11.27496807439610
Total energy: -8065.39065836768532
Integrated absolute spin density : 0.0002022354
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.374286 5.374286 0.251428 0.000001
2 O 2 3.239389 3.239390 -0.478780 -0.000001
3 O 2 3.233989 3.233988 -0.467978 0.000001
4 Cu 1 5.413700 5.413699 0.172601 0.000000
5 Cu 1 5.412400 5.412399 0.175201 0.000001
6 Cu 1 5.412768 5.412768 0.174464 0.000001
7 O 2 3.241712 3.241712 -0.483423 0.000000
8 Cu 1 5.291690 5.291690 0.416620 0.000000
9 Cu 1 5.385303 5.385303 0.229393 -0.000000
10 Cu 1 5.394280 5.394281 0.211438 -0.000001
11 Cu 1 5.387759 5.387760 0.224481 -0.000000
12 O 2 3.235204 3.235204 -0.470408 0.000000
13 Cu 1 5.412933 5.412932 0.174135 0.000000
14 Cu 1 5.412249 5.412249 0.175502 0.000000
15 O 2 3.241802 3.241802 -0.483604 -0.000000
16 Cu 1 5.412666 5.412666 0.174668 0.000001
17 Cu 1 5.413053 5.413052 0.173894 0.000001
18 Cu 1 5.412896 5.412896 0.174208 0.000001
19 O 2 3.241797 3.241797 -0.483594 -0.000000
20 Cu 1 5.292349 5.292349 0.415303 0.000000
21 Cu 1 5.386745 5.386746 0.226509 -0.000001
22 Cu 1 5.386472 5.386473 0.227055 -0.000001
23 Cu 1 5.388879 5.388879 0.222242 -0.000001
24 O 2 3.233354 3.233353 -0.466707 0.000000
25 Cu 1 5.373890 5.373889 0.252221 0.000001
26 O 2 3.239134 3.239135 -0.478269 -0.000001
27 O 2 3.235339 3.235338 -0.470676 0.000001
28 Cu 1 5.291422 5.291422 0.417156 -0.000000
29 Cu 1 5.387999 5.388000 0.224001 -0.000001
30 Cu 1 5.394428 5.394429 0.211143 -0.000001
31 Cu 1 5.387876 5.387877 0.224246 -0.000001
32 O 2 3.234618 3.234617 -0.469235 0.000001
33 Cu 1 5.380679 5.380679 0.238642 0.000001
34 O 2 3.240207 3.240207 -0.480414 -0.000001
35 O 2 3.232267 3.232265 -0.464532 0.000001
36 Cu 1 5.412941 5.412940 0.174119 0.000000
37 O 2 3.233185 3.233183 -0.466368 0.000001
38 Cu 1 5.413508 5.413507 0.172985 0.000001
39 Cu 1 5.413717 5.413717 0.172566 0.000000
40 Cu 1 5.412620 5.412619 0.174761 0.000000
41 O 2 3.241786 3.241786 -0.483572 0.000000
42 Cu 1 5.292041 5.292041 0.415918 0.000000
43 Cu 1 5.385599 5.385599 0.228802 -0.000001
44 Cu 1 5.390461 5.390462 0.219077 -0.000001
45 Cu 1 5.389015 5.389016 0.221970 -0.000001
46 O 2 3.234408 3.234408 -0.468816 0.000000
47 Cu 1 5.373055 5.373054 0.253891 0.000001
48 O 2 3.239377 3.239378 -0.478756 -0.000001
49 Cu 1 5.412854 5.412854 0.174292 0.000000
50 Cu 1 5.412515 5.412515 0.174970 0.000000
51 O 2 3.241641 3.241641 -0.483282 0.000000
52 Cu 1 5.291579 5.291578 0.416843 0.000000
53 Cu 1 5.386230 5.386231 0.227539 -0.000001
54 Cu 1 5.388872 5.388874 0.222254 -0.000001
55 Cu 1 5.388626 5.388626 0.222748 -0.000001
56 O 2 3.235490 3.235489 -0.470980 0.000001
57 Cu 1 5.373984 5.373983 0.252033 0.000001
58 O 2 3.239547 3.239548 -0.479095 -0.000001
59 O 2 3.237537 3.237536 -0.475074 0.000001
60 Cu 1 5.413683 5.413682 0.172634 0.000001
61 Cu 1 5.413357 5.413357 0.173286 0.000001
62 Cu 1 5.412313 5.412312 0.175375 0.000001
63 O 2 3.241723 3.241723 -0.483446 -0.000001
64 Cu 1 5.371548 5.371548 0.256904 0.000000
65 O 2 3.239204 3.239205 -0.478409 -0.000001
66 O 2 3.232002 3.232001 -0.464003 0.000002
67 Cu 1 5.412835 5.412834 0.174331 0.000000
68 Cu 1 5.291223 5.291223 0.417554 0.000000
69 Cu 1 5.388089 5.388090 0.223821 -0.000001
70 Cu 1 5.393848 5.393848 0.212304 -0.000001
71 Cu 1 5.390521 5.390522 0.218958 -0.000001
72 O 2 3.234343 3.234342 -0.468685 0.000001
73 Cu 1 5.390395 5.390396 0.219209 -0.000001
74 Cu 1 5.367582 5.367581 0.264837 0.000001
75 O 2 3.239101 3.239102 -0.478203 -0.000001
76 O 2 3.234623 3.234621 -0.469244 0.000001
77 Cu 1 5.373934 5.373934 0.252133 0.000000
78 O 2 3.239386 3.239387 -0.478774 -0.000001
79 O 2 3.231841 3.231839 -0.463680 0.000001
80 Cu 1 5.388685 5.388685 0.222630 -0.000000
81 O 2 3.233318 3.233317 -0.466634 0.000001
82 Cu 1 5.386232 5.386233 0.227535 -0.000001
83 Cu 1 5.375444 5.375444 0.249113 0.000000
84 O 2 3.240045 3.240046 -0.480092 -0.000001
85 Cu 1 5.291848 5.291848 0.416305 -0.000000
86 Cu 1 5.393275 5.393276 0.213449 -0.000001
87 Cu 1 5.387861 5.387863 0.224276 -0.000001
88 O 2 3.233793 3.233793 -0.467586 0.000001
89 Cu 1 5.413302 5.413301 0.173397 0.000001
90 Cu 1 5.412581 5.412580 0.174839 0.000000
91 Cu 1 5.412664 5.412664 0.174672 0.000001
92 O 2 3.241796 3.241796 -0.483592 -0.000000
93 Cu 1 5.413216 5.413216 0.173567 0.000000
94 Cu 1 5.412487 5.412487 0.175026 0.000000
95 O 2 3.241738 3.241737 -0.483475 0.000000
96 Cu 1 5.413594 5.413594 0.172811 0.000000
97 Cu 1 5.413281 5.413281 0.173438 0.000000
98 Cu 1 5.412550 5.412550 0.174899 0.000000
99 O 2 3.241695 3.241695 -0.483389 0.000000
100 Cu 1 5.291870 5.291870 0.416260 -0.000000
101 Cu 1 5.387473 5.387474 0.225053 -0.000001
102 Cu 1 5.389704 5.389705 0.220591 -0.000001
103 O 2 3.233927 3.233926 -0.467853 0.000001
104 Cu 1 5.412656 5.412655 0.174689 0.000001
105 Cu 1 5.291267 5.291267 0.417466 0.000000
106 Cu 1 5.394372 5.394373 0.211255 -0.000001
107 Cu 1 5.387435 5.387436 0.225129 -0.000000
108 O 2 3.235040 3.235040 -0.470080 0.000001
109 Cu 1 5.372248 5.372247 0.255505 0.000000
110 Cu 1 5.393101 5.393102 0.213797 -0.000001
111 Cu 1 5.379686 5.379686 0.240627 -0.000000
112 O 2 3.230129 3.230128 -0.460257 0.000001
113 Cu 1 5.389176 5.389176 0.221648 -0.000001
114 Cu 1 5.403803 5.403802 0.192395 0.000001
115 Cu 1 5.381982 5.381982 0.236037 -0.000000
116 Cu 1 5.407077 5.407076 0.185847 0.000001
117 O 2 3.251094 3.251094 -0.502189 0.000000
118 Cu 1 5.306839 5.306840 0.386320 -0.000001
119 O 2 3.238545 3.238545 -0.477090 0.000000
120 Cu 1 5.376066 5.376066 0.247869 0.000000
121 Cu 1 5.302877 5.302877 0.394246 -0.000000
122 O 2 3.233819 3.233818 -0.467637 0.000000
123 Cu 1 5.388045 5.388046 0.223909 -0.000001
124 Cu 1 5.381461 5.381462 0.237077 -0.000001
125 Cu 1 5.393502 5.393502 0.212996 0.000000
126 O 2 3.231339 3.231338 -0.462677 0.000000
127 Cu 1 5.390485 5.390485 0.219030 -0.000000
128 Cu 1 5.401974 5.401973 0.196052 0.000001
129 Cu 1 5.394064 5.394063 0.211873 0.000001
130 O 2 3.250949 3.250949 -0.501898 -0.000001
131 Cu 1 5.377720 5.377720 0.244560 0.000000
132 Cu 1 5.371858 5.371858 0.256284 0.000000
133 Cu 1 5.374102 5.374101 0.251797 0.000001
134 O 2 3.231011 3.231012 -0.462023 -0.000000
135 Cu 1 5.391866 5.391867 0.216267 -0.000001
136 Cu 1 5.399304 5.399303 0.201392 0.000001
137 Cu 1 5.395146 5.395145 0.209708 0.000001
138 Cu 1 5.403182 5.403181 0.193637 0.000001
139 O 2 3.248759 3.248759 -0.497518 -0.000000
140 Cu 1 5.302596 5.302596 0.394807 -0.000000
141 O 2 3.231782 3.231781 -0.463562 0.000001
142 Cu 1 5.398588 5.398588 0.202823 -0.000000
143 Cu 1 5.400547 5.400546 0.198908 0.000001
144 Cu 1 5.371989 5.371988 0.256023 0.000001
145 Cu 1 5.403627 5.403626 0.192746 0.000001
146 O 2 3.249345 3.249346 -0.498691 -0.000001
147 Cu 1 5.310370 5.310370 0.379260 -0.000000
148 O 2 3.234784 3.234785 -0.469569 -0.000000
149 O 2 3.236541 3.236542 -0.473084 -0.000001
150 Cu 1 5.363712 5.363712 0.272576 -0.000001
151 Cu 1 5.383777 5.383778 0.232444 -0.000001
152 Cu 1 5.388987 5.388987 0.222026 0.000000
153 O 2 3.229083 3.229082 -0.458165 0.000001
154 Cu 1 5.308754 5.308755 0.382491 -0.000001
155 O 2 3.233926 3.233926 -0.467852 0.000000
156 O 2 3.241393 3.241396 -0.482789 -0.000002
157 Cu 1 5.372943 5.372942 0.254115 0.000001
158 Cu 1 5.391590 5.391590 0.216820 0.000000
159 Cu 1 5.385148 5.385148 0.229704 -0.000001
160 Cu 1 5.388735 5.388734 0.222532 0.000001
161 O 2 3.229655 3.229655 -0.459310 -0.000000
162 Cu 1 5.384807 5.384806 0.230387 0.000000
163 Cu 1 5.395266 5.395265 0.209470 0.000001
164 Cu 1 5.398048 5.398047 0.203905 0.000001
165 O 2 3.252392 3.252393 -0.504785 -0.000001
166 Cu 1 5.381114 5.381114 0.237772 0.000000
167 Cu 1 5.387312 5.387312 0.225377 -0.000000
168 Cu 1 5.385441 5.385441 0.229118 0.000000
169 O 2 3.230255 3.230255 -0.460511 0.000000
170 Cu 1 5.393853 5.393854 0.212293 -0.000001
171 Cu 1 5.396922 5.396921 0.206157 0.000000
172 Cu 1 5.386023 5.386022 0.227955 0.000000
173 Cu 1 5.400329 5.400327 0.199345 0.000002
174 O 2 3.251480 3.251480 -0.502959 -0.000000
175 Cu 1 5.307000 5.307001 0.385999 -0.000001
176 O 2 3.229926 3.229926 -0.459853 0.000000
177 O 2 3.236287 3.236288 -0.472575 -0.000001
178 Cu 1 5.307143 5.307143 0.385714 0.000000
179 O 2 3.237586 3.237585 -0.475171 0.000001
180 O 2 3.241378 3.241381 -0.482760 -0.000003
181 Cu 1 5.387134 5.387135 0.225731 -0.000001
182 O 2 3.232834 3.232833 -0.465667 0.000001
183 Cu 1 5.385476 5.385477 0.229047 -0.000000
184 Cu 1 5.406887 5.406886 0.186227 0.000001
185 Cu 1 5.381973 5.381972 0.236055 0.000000
186 Cu 1 5.399599 5.399599 0.200802 0.000001
187 O 2 3.250757 3.250758 -0.501515 -0.000001
188 O 2 3.237379 3.237382 -0.474761 -0.000002
189 Cu 1 5.383469 5.383469 0.233062 0.000000
190 Cu 1 5.297615 5.297615 0.404771 -0.000000
191 O 2 3.234424 3.234423 -0.468846 0.000001
192 Cu 1 5.380313 5.380313 0.239374 0.000000
193 O 2 3.230540 3.230540 -0.461080 0.000000
194 Cu 1 5.393163 5.393163 0.213674 -0.000000
195 Cu 1 5.401599 5.401599 0.196802 0.000000
196 Cu 1 5.395505 5.395504 0.208992 0.000001
197 O 2 3.250509 3.250509 -0.501018 -0.000001
198 Cu 1 5.394288 5.394289 0.211422 -0.000001
199 Cu 1 5.386505 5.386504 0.226992 0.000001
200 Cu 1 5.382825 5.382825 0.234351 0.000000
201 Cu 1 5.407514 5.407513 0.184974 0.000001
202 O 2 3.247167 3.247168 -0.494335 -0.000000
203 Cu 1 5.312985 5.312985 0.374031 0.000000
204 O 2 3.228179 3.228179 -0.456358 0.000000
205 O 2 3.235379 3.235380 -0.470759 -0.000001
206 Cu 1 5.374214 5.374214 0.251572 -0.000001
207 O 2 3.228010 3.228010 -0.456020 0.000001
208 Cu 1 5.378501 5.378502 0.242997 -0.000001
209 Cu 1 5.391053 5.391053 0.217895 -0.000000
210 Cu 1 5.382652 5.382653 0.234695 -0.000000
211 Cu 1 5.391494 5.391495 0.217011 -0.000000
212 Cu 1 5.377176 5.377177 0.245647 -0.000000
213 Cu 1 5.381634 5.381634 0.236732 0.000000
214 O 2 3.235929 3.235931 -0.471860 -0.000001
215 O 2 3.234762 3.234763 -0.469524 -0.000001
216 O 2 3.238091 3.238093 -0.476184 -0.000002
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.691 5.691 0.000 -0.381
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.627 2.627 0.000 0.746
4 Cu 1 11.000 5.714 5.714 0.000 -0.428
5 Cu 1 11.000 5.714 5.714 0.000 -0.427
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.004
9 Cu 1 11.000 5.690 5.690 -0.000 -0.380
10 Cu 1 11.000 5.689 5.689 -0.000 -0.379
11 Cu 1 11.000 5.691 5.691 -0.000 -0.382
12 O 2 6.000 2.621 2.621 0.000 0.758
13 Cu 1 11.000 5.714 5.714 0.000 -0.427
14 Cu 1 11.000 5.713 5.713 0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.427
19 O 2 6.000 2.735 2.735 -0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.003
21 Cu 1 11.000 5.689 5.689 -0.000 -0.377
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.689 5.689 -0.000 -0.378
24 O 2 6.000 2.621 2.621 0.000 0.759
25 Cu 1 11.000 5.692 5.692 0.000 -0.383
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.626 2.626 0.000 0.747
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.691 5.691 -0.000 -0.381
30 Cu 1 11.000 5.689 5.689 -0.000 -0.378
31 Cu 1 11.000 5.691 5.691 -0.000 -0.382
32 O 2 6.000 2.621 2.621 0.000 0.758
33 Cu 1 11.000 5.693 5.693 0.000 -0.386
34 O 2 6.000 2.620 2.620 -0.000 0.759
35 O 2 6.000 2.627 2.627 0.000 0.746
36 Cu 1 11.000 5.714 5.714 0.000 -0.427
37 O 2 6.000 2.628 2.628 0.000 0.744
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.713 5.713 0.000 -0.427
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.498 5.498 0.000 0.003
43 Cu 1 11.000 5.691 5.691 -0.000 -0.382
44 Cu 1 11.000 5.689 5.689 -0.000 -0.379
45 Cu 1 11.000 5.690 5.690 -0.000 -0.380
46 O 2 6.000 2.621 2.621 0.000 0.758
47 Cu 1 11.000 5.687 5.687 0.000 -0.373
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.427
50 Cu 1 11.000 5.714 5.714 0.000 -0.427
51 O 2 6.000 2.735 2.735 0.000 0.530
52 Cu 1 11.000 5.498 5.498 0.000 0.004
53 Cu 1 11.000 5.689 5.689 -0.000 -0.379
54 Cu 1 11.000 5.689 5.689 -0.000 -0.378
55 Cu 1 11.000 5.690 5.690 -0.000 -0.381
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.690 5.690 0.000 -0.380
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.628 2.628 0.000 0.743
60 Cu 1 11.000 5.714 5.714 0.000 -0.428
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.427
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.684 5.684 -0.000 -0.368
65 O 2 6.000 2.620 2.620 -0.000 0.760
66 O 2 6.000 2.623 2.623 0.000 0.755
67 Cu 1 11.000 5.714 5.714 0.000 -0.427
68 Cu 1 11.000 5.498 5.498 0.000 0.004
69 Cu 1 11.000 5.691 5.691 -0.000 -0.381
70 Cu 1 11.000 5.690 5.690 -0.000 -0.381
71 Cu 1 11.000 5.691 5.691 -0.000 -0.382
72 O 2 6.000 2.621 2.621 0.000 0.758
73 Cu 1 11.000 5.689 5.689 -0.000 -0.378
74 Cu 1 11.000 5.684 5.684 0.000 -0.368
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.628 2.628 0.000 0.743
77 Cu 1 11.000 5.687 5.687 0.000 -0.374
78 O 2 6.000 2.620 2.620 -0.000 0.760
79 O 2 6.000 2.626 2.626 0.000 0.749
80 Cu 1 11.000 5.689 5.689 0.000 -0.377
81 O 2 6.000 2.626 2.626 0.000 0.748
82 Cu 1 11.000 5.692 5.692 -0.000 -0.384
83 Cu 1 11.000 5.686 5.686 0.000 -0.373
84 O 2 6.000 2.620 2.620 -0.000 0.759
85 Cu 1 11.000 5.498 5.498 0.000 0.003
86 Cu 1 11.000 5.689 5.689 -0.000 -0.378
87 Cu 1 11.000 5.690 5.690 -0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.758
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.713 5.713 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.713 5.713 0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.428
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.427
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.689 5.689 -0.000 -0.378
102 Cu 1 11.000 5.690 5.690 -0.000 -0.379
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.498 5.498 0.000 0.004
106 Cu 1 11.000 5.690 5.690 -0.000 -0.379
107 Cu 1 11.000 5.691 5.691 0.000 -0.382
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.646 5.646 -0.000 -0.292
110 Cu 1 11.000 5.672 5.672 -0.000 -0.343
111 Cu 1 11.000 5.659 5.659 -0.000 -0.318
112 O 2 6.000 2.650 2.650 0.000 0.701
113 Cu 1 11.000 5.662 5.662 -0.000 -0.324
114 Cu 1 11.000 5.682 5.682 -0.000 -0.364
115 Cu 1 11.000 5.672 5.672 0.000 -0.344
116 Cu 1 11.000 5.700 5.700 0.000 -0.401
117 O 2 6.000 2.634 2.634 0.000 0.732
118 Cu 1 11.000 5.566 5.566 -0.000 -0.132
119 O 2 6.000 2.671 2.671 0.000 0.658
120 Cu 1 11.000 5.684 5.684 -0.000 -0.369
121 Cu 1 11.000 5.576 5.576 -0.000 -0.153
122 O 2 6.000 2.694 2.694 0.000 0.612
123 Cu 1 11.000 5.663 5.663 -0.000 -0.325
124 Cu 1 11.000 5.661 5.661 -0.000 -0.322
125 Cu 1 11.000 5.678 5.678 -0.000 -0.355
126 O 2 6.000 2.655 2.655 0.000 0.691
127 Cu 1 11.000 5.663 5.663 -0.000 -0.326
128 Cu 1 11.000 5.686 5.686 0.000 -0.371
129 Cu 1 11.000 5.694 5.694 -0.000 -0.389
130 O 2 6.000 2.642 2.642 -0.000 0.717
131 Cu 1 11.000 5.657 5.657 0.000 -0.313
132 Cu 1 11.000 5.663 5.663 -0.000 -0.326
133 Cu 1 11.000 5.643 5.643 0.000 -0.286
134 O 2 6.000 2.649 2.649 -0.000 0.703
135 Cu 1 11.000 5.663 5.663 -0.000 -0.326
136 Cu 1 11.000 5.684 5.684 0.000 -0.368
137 Cu 1 11.000 5.694 5.694 0.000 -0.388
138 Cu 1 11.000 5.693 5.693 0.000 -0.387
139 O 2 6.000 2.638 2.638 -0.000 0.725
140 Cu 1 11.000 5.563 5.563 -0.000 -0.126
141 O 2 6.000 2.665 2.665 0.000 0.670
142 Cu 1 11.000 5.668 5.668 -0.000 -0.337
143 Cu 1 11.000 5.684 5.684 0.000 -0.367
144 Cu 1 11.000 5.680 5.680 -0.000 -0.360
145 Cu 1 11.000 5.695 5.695 0.000 -0.390
146 O 2 6.000 2.657 2.657 -0.000 0.685
147 Cu 1 11.000 5.586 5.586 0.000 -0.171
148 O 2 6.000 2.683 2.683 0.000 0.635
149 O 2 6.000 2.768 2.768 -0.000 0.464
150 Cu 1 11.000 5.635 5.635 -0.000 -0.271
151 Cu 1 11.000 5.663 5.663 -0.000 -0.327
152 Cu 1 11.000 5.667 5.667 -0.000 -0.335
153 O 2 6.000 2.651 2.651 0.000 0.699
154 Cu 1 11.000 5.578 5.578 -0.000 -0.155
155 O 2 6.000 2.677 2.677 0.000 0.646
156 O 2 6.000 2.757 2.757 -0.000 0.487
157 Cu 1 11.000 5.668 5.668 0.000 -0.337
158 Cu 1 11.000 5.672 5.672 -0.000 -0.344
159 Cu 1 11.000 5.671 5.671 -0.000 -0.342
160 Cu 1 11.000 5.673 5.673 -0.000 -0.346
161 O 2 6.000 2.641 2.641 0.000 0.718
162 Cu 1 11.000 5.662 5.662 0.000 -0.324
163 Cu 1 11.000 5.687 5.687 0.000 -0.374
164 Cu 1 11.000 5.696 5.696 0.000 -0.391
165 O 2 6.000 2.645 2.645 -0.000 0.709
166 Cu 1 11.000 5.663 5.663 -0.000 -0.327
167 Cu 1 11.000 5.664 5.664 -0.000 -0.328
168 Cu 1 11.000 5.659 5.659 0.000 -0.319
169 O 2 6.000 2.648 2.648 0.000 0.705
170 Cu 1 11.000 5.669 5.669 -0.000 -0.337
171 Cu 1 11.000 5.671 5.671 0.000 -0.343
172 Cu 1 11.000 5.688 5.688 -0.000 -0.377
173 Cu 1 11.000 5.683 5.683 0.000 -0.366
174 O 2 6.000 2.637 2.637 0.000 0.725
175 Cu 1 11.000 5.578 5.578 -0.000 -0.155
176 O 2 6.000 2.665 2.665 0.000 0.671
177 O 2 6.000 2.748 2.748 -0.000 0.505
178 Cu 1 11.000 5.576 5.576 -0.000 -0.151
179 O 2 6.000 2.669 2.669 0.000 0.661
180 O 2 6.000 2.761 2.761 -0.000 0.478
181 Cu 1 11.000 5.662 5.662 -0.000 -0.324
182 O 2 6.000 2.651 2.651 0.000 0.699
183 Cu 1 11.000 5.659 5.659 0.000 -0.318
184 Cu 1 11.000 5.688 5.688 0.000 -0.376
185 Cu 1 11.000 5.673 5.673 0.000 -0.345
186 Cu 1 11.000 5.699 5.699 -0.000 -0.399
187 O 2 6.000 2.636 2.636 -0.000 0.728
188 O 2 6.000 2.760 2.760 -0.000 0.480
189 Cu 1 11.000 5.684 5.684 -0.000 -0.367
190 Cu 1 11.000 5.565 5.565 -0.000 -0.130
191 O 2 6.000 2.670 2.670 0.000 0.659
192 Cu 1 11.000 5.655 5.655 0.000 -0.310
193 O 2 6.000 2.646 2.646 0.000 0.707
194 Cu 1 11.000 5.666 5.666 -0.000 -0.331
195 Cu 1 11.000 5.690 5.690 0.000 -0.381
196 Cu 1 11.000 5.688 5.688 0.000 -0.376
197 O 2 6.000 2.640 2.640 -0.000 0.719
198 Cu 1 11.000 5.662 5.662 -0.000 -0.325
199 Cu 1 11.000 5.667 5.667 0.000 -0.334
200 Cu 1 11.000 5.674 5.674 -0.000 -0.348
201 Cu 1 11.000 5.692 5.692 0.000 -0.383
202 O 2 6.000 2.638 2.638 -0.000 0.724
203 Cu 1 11.000 5.586 5.586 -0.000 -0.172
204 O 2 6.000 2.680 2.680 0.000 0.641
205 O 2 6.000 2.745 2.745 -0.000 0.510
206 Cu 1 11.000 5.650 5.650 -0.000 -0.299
207 O 2 6.000 2.643 2.643 0.000 0.713
208 Cu 1 11.000 5.659 5.659 -0.000 -0.318
209 Cu 1 11.000 5.664 5.664 -0.000 -0.328
210 Cu 1 11.000 5.670 5.670 -0.000 -0.340
211 Cu 1 11.000 5.674 5.674 -0.000 -0.347
212 Cu 1 11.000 5.662 5.662 -0.000 -0.324
213 Cu 1 11.000 5.658 5.658 -0.000 -0.316
214 O 2 6.000 2.767 2.767 -0.000 0.466
215 O 2 6.000 2.749 2.749 -0.000 0.502
216 O 2 6.000 2.753 2.753 -0.000 0.495
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.725
82 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.726
118 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.725
121 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.943 0.943 0.943 0.943 0.943 4.715
136 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.943 0.943 0.943 0.943 0.943 4.717
144 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.725
147 2 0.012 0.012 0.011 0.011 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.726
154 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.724
167 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.943 0.943 0.943 0.943 0.943 4.717
168 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.716
171 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.728
173 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.722
189 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.944 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.944 0.944 0.944 0.944 0.944 4.721
199 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.718
200 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.721
206 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.717
211 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.724
30 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.725
82 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.726
118 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.725
121 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.943 0.943 0.943 0.943 0.943 4.715
136 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.943 0.943 0.943 0.943 0.943 4.717
144 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.725
147 2 0.012 0.012 0.011 0.011 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.726
154 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.012 0.012 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.724
167 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.943 0.943 0.943 0.943 0.943 4.717
168 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.716
171 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.728
173 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.722
189 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.944 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.944 0.944 0.944 0.944 0.944 4.721
199 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.718
200 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.721
206 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.717
211 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.722
212 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.390613139832567
-------- Informations at step = 21 ------------
Optimization Method = BFGS
Total Energy = -8065.3906131398
Real energy change = -0.0085240258
Predicted change in energy = -0.0043944031
Scaling factor = 0.6702247979
Step size = 0.0506860752
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 308.461
Convergence check :
Max. step size = 0.0506860752
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0097865292
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0133069840
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0026374020
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 22
--------------------------
Step is scaled; Scaling factor = 0.69012
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.8 0.02700600 -8065.3572771748 -8.07E+03
2 Broy./Diag. 0.10E+00 10.7 0.00521999 -8066.8443169247 -1.49E+00
3 Broy./Diag. 0.10E+00 10.3 0.01534400 -8066.1168806583 7.27E-01
4 Broy./Diag. 0.10E+00 10.5 0.00163970 -8065.0571873300 1.06E+00
5 Broy./Diag. 0.10E+00 11.0 0.00278572 -8065.1096431492 -5.25E-02
6 Broy./Diag. 0.10E+00 10.5 0.00123243 -8065.2136239499 -1.04E-01
7 Broy./Diag. 0.10E+00 11.1 0.00153934 -8065.3283766588 -1.15E-01
8 Broy./Diag. 0.10E+00 11.0 0.00080022 -8065.3969065230 -6.85E-02
9 Broy./Diag. 0.10E+00 11.1 0.00041298 -8065.3806548270 1.63E-02
10 Broy./Diag. 0.10E+00 10.5 0.00039173 -8065.3589470225 2.17E-02
11 Broy./Diag. 0.10E+00 11.4 0.00011254 -8065.3478146993 1.11E-02
12 Broy./Diag. 0.10E+00 10.9 0.00015598 -8065.3510718686 -3.26E-03
13 Broy./Diag. 0.10E+00 10.9 0.00002377 -8065.3691333207 -1.81E-02
14 Broy./Diag. 0.10E+00 10.8 0.00009208 -8065.3692270437 -9.37E-05
15 Broy./Diag. 0.10E+00 10.9 0.00001109 -8065.3694948741 -2.68E-04
16 Broy./Diag. 0.10E+00 11.2 0.00007372 -8065.3692932730 2.02E-04
17 Broy./Diag. 0.10E+00 10.8 0.00001716 -8065.3722292657 -2.94E-03
18 Broy./Diag. 0.10E+00 10.9 0.00003467 -8065.3748752763 -2.65E-03
19 Broy./Diag. 0.10E+00 10.8 0.00002810 -8065.3774242110 -2.55E-03
20 Broy./Diag. 0.10E+00 10.9 0.00001799 -8065.3766944590 7.30E-04
21 Broy./Diag. 0.10E+00 11.0 0.00001052 -8065.3765451176 1.49E-04
22 Broy./Diag. 0.10E+00 11.2 0.00000484 -8065.3768847957 -3.40E-04
23 Broy./Diag. 0.10E+00 11.4 0.00001057 -8065.3773591542 -4.74E-04
24 Broy./Diag. 0.10E+00 11.6 0.00000297 -8065.3780472629 -6.88E-04
25 Broy./Diag. 0.10E+00 12.2 0.00000998 -8065.3776779075 3.69E-04
26 Broy./Diag. 0.10E+00 11.3 0.00000159 -8065.3769187265 7.59E-04
27 Broy./Diag. 0.10E+00 11.4 0.00000517 -8065.3768573384 6.14E-05
28 Broy./Diag. 0.10E+00 11.3 0.00000137 -8065.3769055627 -4.82E-05
29 Broy./Diag. 0.10E+00 11.5 0.00000357 -8065.3771725912 -2.67E-04
30 Broy./Diag. 0.10E+00 11.9 0.00000242 -8065.3773624818 -1.90E-04
31 Broy./Diag. 0.10E+00 11.8 0.00000158 -8065.3772250135 1.37E-04
32 Broy./Diag. 0.10E+00 12.0 0.00000132 -8065.3770663840 1.59E-04
33 Broy./Diag. 0.10E+00 11.9 0.00000061 -8065.3769150401 1.51E-04
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -2015.9997267449 0.0002732551
Core density on regular grids: 2015.9999819795 -0.0000180205
Total charge density on r-space grids: 0.0002552346
Total charge density g-space grids: 0.0002552346
Overlap energy of the core charge distribution: 0.00001655729351
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.94971848897057
Hartree energy: 1542.79984720843913
Exchange-correlation energy: -1374.96664392306866
Dispersion energy: -1.55308143350043
DFT+U energy: 11.27948089698106
Total energy: -8065.37691504007580
Integrated absolute spin density : 0.0001310826
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.376321 5.376320 0.247359 0.000001
2 O 2 3.239444 3.239444 -0.478887 -0.000000
3 O 2 3.233424 3.233423 -0.466847 0.000001
4 Cu 1 5.413720 5.413720 0.172560 0.000000
5 Cu 1 5.412367 5.412367 0.175266 0.000000
6 Cu 1 5.412752 5.412752 0.174496 0.000000
7 O 2 3.241615 3.241616 -0.483231 -0.000001
8 Cu 1 5.291657 5.291657 0.416686 -0.000000
9 Cu 1 5.385183 5.385183 0.229634 -0.000000
10 Cu 1 5.395289 5.395290 0.209421 -0.000000
11 Cu 1 5.388062 5.388062 0.223875 0.000000
12 O 2 3.235107 3.235106 -0.470213 0.000000
13 Cu 1 5.412910 5.412910 0.174180 0.000000
14 Cu 1 5.412371 5.412370 0.175259 0.000000
15 O 2 3.241722 3.241722 -0.483444 -0.000001
16 Cu 1 5.412755 5.412755 0.174490 0.000000
17 Cu 1 5.413167 5.413167 0.173666 0.000000
18 Cu 1 5.412789 5.412789 0.174422 0.000000
19 O 2 3.241709 3.241710 -0.483419 -0.000001
20 Cu 1 5.292277 5.292277 0.415446 -0.000000
21 Cu 1 5.387774 5.387774 0.224452 -0.000000
22 Cu 1 5.387148 5.387149 0.225703 -0.000000
23 Cu 1 5.389914 5.389914 0.220172 -0.000000
24 O 2 3.232873 3.232872 -0.465745 0.000000
25 Cu 1 5.373479 5.373478 0.253043 0.000001
26 O 2 3.238981 3.238981 -0.477962 -0.000000
27 O 2 3.235172 3.235172 -0.470344 0.000001
28 Cu 1 5.291368 5.291368 0.417264 -0.000001
29 Cu 1 5.388062 5.388062 0.223875 -0.000000
30 Cu 1 5.395917 5.395917 0.208166 -0.000000
31 Cu 1 5.388419 5.388420 0.223161 -0.000000
32 O 2 3.234333 3.234333 -0.468666 0.000001
33 Cu 1 5.380929 5.380928 0.238143 0.000001
34 O 2 3.239917 3.239917 -0.479833 -0.000000
35 O 2 3.231788 3.231788 -0.463576 0.000001
36 Cu 1 5.412893 5.412893 0.174214 0.000000
37 O 2 3.232194 3.232193 -0.464386 0.000001
38 Cu 1 5.413603 5.413602 0.172795 0.000000
39 Cu 1 5.413737 5.413737 0.172527 0.000000
40 Cu 1 5.412668 5.412668 0.174663 0.000000
41 O 2 3.241685 3.241686 -0.483371 -0.000000
42 Cu 1 5.291807 5.291807 0.416386 -0.000000
43 Cu 1 5.386739 5.386739 0.226522 -0.000000
44 Cu 1 5.391314 5.391315 0.217371 -0.000000
45 Cu 1 5.389985 5.389985 0.220030 -0.000000
46 O 2 3.234042 3.234041 -0.468083 0.000000
47 Cu 1 5.375014 5.375013 0.249973 0.000001
48 O 2 3.239445 3.239445 -0.478891 -0.000000
49 Cu 1 5.412945 5.412945 0.174109 0.000000
50 Cu 1 5.412473 5.412472 0.175055 0.000000
51 O 2 3.241556 3.241556 -0.483112 -0.000000
52 Cu 1 5.291453 5.291453 0.417094 -0.000001
53 Cu 1 5.386845 5.386845 0.226310 -0.000000
54 Cu 1 5.389679 5.389679 0.220643 -0.000000
55 Cu 1 5.389133 5.389133 0.221734 -0.000000
56 O 2 3.235178 3.235178 -0.470356 0.000000
57 Cu 1 5.373332 5.373331 0.253338 0.000001
58 O 2 3.239239 3.239239 -0.478477 -0.000000
59 O 2 3.237307 3.237306 -0.474613 0.000001
60 Cu 1 5.413730 5.413730 0.172540 0.000000
61 Cu 1 5.413442 5.413442 0.173117 0.000000
62 Cu 1 5.412358 5.412358 0.175284 0.000000
63 O 2 3.241642 3.241642 -0.483284 -0.000000
64 Cu 1 5.373452 5.373452 0.253096 0.000001
65 O 2 3.239369 3.239369 -0.478738 -0.000000
66 O 2 3.231366 3.231365 -0.462732 0.000001
67 Cu 1 5.412912 5.412912 0.174177 0.000000
68 Cu 1 5.291006 5.291007 0.417987 -0.000000
69 Cu 1 5.388434 5.388434 0.223132 -0.000000
70 Cu 1 5.395386 5.395386 0.209229 -0.000000
71 Cu 1 5.391408 5.391408 0.217185 -0.000000
72 O 2 3.233826 3.233825 -0.467651 0.000000
73 Cu 1 5.390614 5.390614 0.218773 -0.000000
74 Cu 1 5.367916 5.367915 0.264169 0.000001
75 O 2 3.239025 3.239025 -0.478050 -0.000000
76 O 2 3.233997 3.233996 -0.467994 0.000001
77 Cu 1 5.374175 5.374174 0.251651 0.000001
78 O 2 3.239234 3.239234 -0.478469 -0.000000
79 O 2 3.231078 3.231077 -0.462155 0.000001
80 Cu 1 5.389437 5.389437 0.221125 -0.000000
81 O 2 3.232476 3.232476 -0.464952 0.000000
82 Cu 1 5.387015 5.387015 0.225970 -0.000000
83 Cu 1 5.376430 5.376429 0.247141 0.000001
84 O 2 3.239913 3.239913 -0.479826 -0.000000
85 Cu 1 5.291809 5.291810 0.416381 -0.000000
86 Cu 1 5.394813 5.394814 0.210373 -0.000000
87 Cu 1 5.388415 5.388415 0.223170 -0.000000
88 O 2 3.233489 3.233489 -0.466978 0.000000
89 Cu 1 5.413392 5.413392 0.173216 0.000000
90 Cu 1 5.412464 5.412464 0.175072 0.000000
91 Cu 1 5.412599 5.412599 0.174802 0.000000
92 O 2 3.241691 3.241692 -0.483383 -0.000001
93 Cu 1 5.413282 5.413282 0.173437 0.000000
94 Cu 1 5.412446 5.412446 0.175107 0.000000
95 O 2 3.241674 3.241675 -0.483349 -0.000001
96 Cu 1 5.413659 5.413658 0.172683 0.000000
97 Cu 1 5.413380 5.413380 0.173240 0.000000
98 Cu 1 5.412667 5.412667 0.174665 0.000000
99 O 2 3.241602 3.241602 -0.483204 -0.000000
100 Cu 1 5.291799 5.291799 0.416402 -0.000000
101 Cu 1 5.388019 5.388020 0.223962 -0.000001
102 Cu 1 5.389945 5.389945 0.220109 0.000000
103 O 2 3.233727 3.233726 -0.467453 0.000000
104 Cu 1 5.412729 5.412729 0.174541 0.000000
105 Cu 1 5.291054 5.291055 0.417891 -0.000001
106 Cu 1 5.396202 5.396202 0.207596 -0.000000
107 Cu 1 5.388543 5.388542 0.222915 0.000000
108 O 2 3.234617 3.234617 -0.469234 0.000000
109 Cu 1 5.366990 5.366990 0.266020 0.000000
110 Cu 1 5.394045 5.394045 0.211909 -0.000000
111 Cu 1 5.377206 5.377206 0.245588 -0.000000
112 O 2 3.230255 3.230256 -0.460511 -0.000000
113 Cu 1 5.390848 5.390848 0.218303 -0.000000
114 Cu 1 5.403170 5.403170 0.193660 0.000000
115 Cu 1 5.380234 5.380234 0.239532 0.000000
116 Cu 1 5.407883 5.407882 0.184235 0.000001
117 O 2 3.249453 3.249453 -0.498905 0.000000
118 Cu 1 5.310932 5.310932 0.378136 -0.000001
119 O 2 3.238068 3.238068 -0.476136 0.000000
120 Cu 1 5.375458 5.375458 0.249085 -0.000000
121 Cu 1 5.309824 5.309825 0.380351 -0.000001
122 O 2 3.233756 3.233755 -0.467511 0.000001
123 Cu 1 5.388246 5.388246 0.223507 -0.000000
124 Cu 1 5.383172 5.383172 0.233657 -0.000000
125 Cu 1 5.392915 5.392915 0.214170 -0.000000
126 O 2 3.231060 3.231060 -0.462120 -0.000000
127 Cu 1 5.389975 5.389975 0.220050 -0.000000
128 Cu 1 5.400061 5.400060 0.199879 0.000000
129 Cu 1 5.392993 5.392992 0.214015 0.000000
130 O 2 3.250400 3.250401 -0.500801 -0.000000
131 Cu 1 5.373953 5.373953 0.252094 0.000000
132 Cu 1 5.369584 5.369584 0.260831 0.000000
133 Cu 1 5.374694 5.374694 0.250612 0.000000
134 O 2 3.232252 3.232253 -0.464505 -0.000001
135 Cu 1 5.393165 5.393166 0.213669 -0.000000
136 Cu 1 5.395783 5.395782 0.208435 0.000001
137 Cu 1 5.394162 5.394162 0.211676 0.000000
138 Cu 1 5.403238 5.403238 0.193524 0.000001
139 O 2 3.248360 3.248360 -0.496720 0.000000
140 Cu 1 5.304879 5.304879 0.390242 -0.000000
141 O 2 3.231116 3.231116 -0.462232 0.000000
142 Cu 1 5.400495 5.400495 0.199010 0.000000
143 Cu 1 5.398139 5.398139 0.203722 0.000001
144 Cu 1 5.369379 5.369379 0.261242 0.000000
145 Cu 1 5.402945 5.402944 0.194111 0.000001
146 O 2 3.248760 3.248761 -0.497521 -0.000001
147 Cu 1 5.321356 5.321356 0.357288 -0.000001
148 O 2 3.235687 3.235687 -0.471374 0.000000
149 O 2 3.237974 3.237974 -0.475948 -0.000001
150 Cu 1 5.359474 5.359474 0.281052 -0.000000
151 Cu 1 5.384122 5.384122 0.231755 -0.000000
152 Cu 1 5.384290 5.384290 0.231419 -0.000000
153 O 2 3.229813 3.229813 -0.459627 0.000000
154 Cu 1 5.313569 5.313570 0.372861 -0.000001
155 O 2 3.234574 3.234574 -0.469147 0.000000
156 O 2 3.241974 3.241974 -0.483948 -0.000001
157 Cu 1 5.371620 5.371620 0.256759 0.000000
158 Cu 1 5.391651 5.391652 0.216697 -0.000000
159 Cu 1 5.385229 5.385229 0.229542 -0.000000
160 Cu 1 5.387295 5.387295 0.225410 -0.000000
161 O 2 3.229222 3.229222 -0.458445 -0.000000
162 Cu 1 5.385175 5.385175 0.229650 -0.000000
163 Cu 1 5.392253 5.392253 0.215494 0.000000
164 Cu 1 5.397647 5.397646 0.204707 0.000001
165 O 2 3.252216 3.252216 -0.504432 0.000000
166 Cu 1 5.375380 5.375380 0.249240 -0.000000
167 Cu 1 5.387495 5.387495 0.225010 -0.000000
168 Cu 1 5.382810 5.382811 0.234379 -0.000000
169 O 2 3.228924 3.228925 -0.457849 -0.000000
170 Cu 1 5.394438 5.394438 0.211124 -0.000001
171 Cu 1 5.395640 5.395640 0.208721 0.000000
172 Cu 1 5.388347 5.388347 0.223306 0.000000
173 Cu 1 5.398161 5.398161 0.203678 0.000001
174 O 2 3.251322 3.251322 -0.502644 0.000000
175 Cu 1 5.309507 5.309507 0.380986 -0.000001
176 O 2 3.229861 3.229861 -0.459722 0.000000
177 O 2 3.236992 3.236993 -0.473985 -0.000001
178 Cu 1 5.311442 5.311443 0.377115 -0.000001
179 O 2 3.237957 3.237956 -0.475913 0.000001
180 O 2 3.242767 3.242767 -0.485534 -0.000001
181 Cu 1 5.385235 5.385235 0.229530 -0.000000
182 O 2 3.233369 3.233369 -0.466738 -0.000000
183 Cu 1 5.387309 5.387310 0.225381 -0.000001
184 Cu 1 5.405581 5.405580 0.188839 0.000000
185 Cu 1 5.383425 5.383424 0.233151 0.000000
186 Cu 1 5.399304 5.399304 0.201392 0.000000
187 O 2 3.249602 3.249602 -0.499204 0.000000
188 O 2 3.238757 3.238758 -0.477516 -0.000001
189 Cu 1 5.381925 5.381925 0.236150 -0.000000
190 Cu 1 5.302879 5.302879 0.394242 -0.000001
191 O 2 3.233926 3.233926 -0.467852 0.000000
192 Cu 1 5.379067 5.379067 0.241866 0.000000
193 O 2 3.231129 3.231129 -0.462259 -0.000000
194 Cu 1 5.394429 5.394429 0.211142 -0.000000
195 Cu 1 5.395936 5.395936 0.208128 -0.000000
196 Cu 1 5.394393 5.394392 0.211215 0.000000
197 O 2 3.250539 3.250539 -0.501079 0.000000
198 Cu 1 5.395425 5.395426 0.209149 -0.000000
199 Cu 1 5.383566 5.383565 0.232869 0.000000
200 Cu 1 5.379243 5.379243 0.241515 -0.000000
201 Cu 1 5.409488 5.409487 0.181025 0.000001
202 O 2 3.246676 3.246676 -0.493352 0.000000
203 Cu 1 5.318344 5.318345 0.363311 -0.000000
204 O 2 3.228922 3.228922 -0.457844 0.000000
205 O 2 3.235071 3.235072 -0.470143 -0.000000
206 Cu 1 5.368619 5.368619 0.262762 -0.000000
207 O 2 3.227735 3.227735 -0.455470 0.000000
208 Cu 1 5.376611 5.376611 0.246778 -0.000000
209 Cu 1 5.390089 5.390089 0.219822 -0.000000
210 Cu 1 5.383290 5.383290 0.233421 -0.000000
211 Cu 1 5.391025 5.391025 0.217951 -0.000000
212 Cu 1 5.377145 5.377145 0.245710 -0.000000
213 Cu 1 5.378291 5.378292 0.243417 -0.000000
214 O 2 3.236980 3.236982 -0.473963 -0.000002
215 O 2 3.235559 3.235559 -0.471119 -0.000000
216 O 2 3.238444 3.238445 -0.476889 -0.000000
# Total charge and spin 1008.000000 1008.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.693 5.693 0.000 -0.386
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.627 2.627 0.000 0.746
4 Cu 1 11.000 5.714 5.714 -0.000 -0.428
5 Cu 1 11.000 5.713 5.713 -0.000 -0.427
6 Cu 1 11.000 5.714 5.714 -0.000 -0.427
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 -0.000 0.004
9 Cu 1 11.000 5.690 5.690 -0.000 -0.380
10 Cu 1 11.000 5.689 5.689 -0.000 -0.378
11 Cu 1 11.000 5.691 5.691 -0.000 -0.382
12 O 2 6.000 2.621 2.621 0.000 0.759
13 Cu 1 11.000 5.714 5.714 -0.000 -0.427
14 Cu 1 11.000 5.713 5.713 -0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.714 5.714 -0.000 -0.427
18 Cu 1 11.000 5.714 5.714 -0.000 -0.427
19 O 2 6.000 2.735 2.735 -0.000 0.530
20 Cu 1 11.000 5.499 5.499 -0.000 0.003
21 Cu 1 11.000 5.688 5.688 0.000 -0.377
22 Cu 1 11.000 5.689 5.689 -0.000 -0.377
23 Cu 1 11.000 5.689 5.689 0.000 -0.377
24 O 2 6.000 2.621 2.621 0.000 0.759
25 Cu 1 11.000 5.691 5.691 0.000 -0.381
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.627 2.627 0.000 0.747
28 Cu 1 11.000 5.498 5.498 -0.000 0.004
29 Cu 1 11.000 5.691 5.691 -0.000 -0.381
30 Cu 1 11.000 5.689 5.689 -0.000 -0.377
31 Cu 1 11.000 5.691 5.691 -0.000 -0.381
32 O 2 6.000 2.621 2.621 0.000 0.758
33 Cu 1 11.000 5.691 5.691 0.000 -0.382
34 O 2 6.000 2.620 2.620 -0.000 0.760
35 O 2 6.000 2.627 2.627 0.000 0.746
36 Cu 1 11.000 5.714 5.714 -0.000 -0.427
37 O 2 6.000 2.627 2.627 0.000 0.745
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.713 5.713 -0.000 -0.427
41 O 2 6.000 2.735 2.735 0.000 0.530
42 Cu 1 11.000 5.498 5.498 -0.000 0.003
43 Cu 1 11.000 5.691 5.691 -0.000 -0.382
44 Cu 1 11.000 5.689 5.689 -0.000 -0.378
45 Cu 1 11.000 5.690 5.690 0.000 -0.380
46 O 2 6.000 2.621 2.621 0.000 0.758
47 Cu 1 11.000 5.689 5.689 0.000 -0.377
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.427
50 Cu 1 11.000 5.714 5.714 -0.000 -0.427
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.498 5.498 -0.000 0.004
53 Cu 1 11.000 5.689 5.689 0.000 -0.379
54 Cu 1 11.000 5.689 5.689 -0.000 -0.378
55 Cu 1 11.000 5.690 5.690 0.000 -0.380
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.687 5.687 0.000 -0.374
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.629 2.629 0.000 0.743
60 Cu 1 11.000 5.714 5.714 -0.000 -0.428
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.713 5.713 -0.000 -0.427
63 O 2 6.000 2.735 2.735 0.000 0.530
64 Cu 1 11.000 5.685 5.685 0.000 -0.371
65 O 2 6.000 2.620 2.620 -0.000 0.760
66 O 2 6.000 2.622 2.622 0.000 0.755
67 Cu 1 11.000 5.714 5.714 -0.000 -0.427
68 Cu 1 11.000 5.498 5.498 -0.000 0.004
69 Cu 1 11.000 5.691 5.691 0.000 -0.381
70 Cu 1 11.000 5.690 5.690 0.000 -0.380
71 Cu 1 11.000 5.691 5.691 0.000 -0.382
72 O 2 6.000 2.621 2.621 0.000 0.758
73 Cu 1 11.000 5.689 5.689 0.000 -0.377
74 Cu 1 11.000 5.684 5.684 0.000 -0.368
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.628 2.628 0.000 0.743
77 Cu 1 11.000 5.686 5.686 0.000 -0.372
78 O 2 6.000 2.620 2.620 -0.000 0.760
79 O 2 6.000 2.624 2.624 0.000 0.751
80 Cu 1 11.000 5.688 5.688 0.000 -0.377
81 O 2 6.000 2.626 2.626 0.000 0.749
82 Cu 1 11.000 5.692 5.692 0.000 -0.384
83 Cu 1 11.000 5.686 5.686 0.000 -0.371
84 O 2 6.000 2.620 2.620 -0.000 0.759
85 Cu 1 11.000 5.498 5.498 -0.000 0.004
86 Cu 1 11.000 5.689 5.689 -0.000 -0.378
87 Cu 1 11.000 5.690 5.690 0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.758
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.713 5.713 -0.000 -0.427
91 Cu 1 11.000 5.713 5.713 -0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 -0.000 -0.428
94 Cu 1 11.000 5.713 5.713 -0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 -0.000 -0.428
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.427
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.498 5.498 -0.000 0.003
101 Cu 1 11.000 5.689 5.689 -0.000 -0.378
102 Cu 1 11.000 5.690 5.690 0.000 -0.379
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.427
105 Cu 1 11.000 5.498 5.498 -0.000 0.005
106 Cu 1 11.000 5.689 5.689 0.000 -0.379
107 Cu 1 11.000 5.691 5.691 0.000 -0.382
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.639 5.639 -0.000 -0.279
110 Cu 1 11.000 5.670 5.670 -0.000 -0.340
111 Cu 1 11.000 5.656 5.656 -0.000 -0.312
112 O 2 6.000 2.653 2.653 -0.000 0.695
113 Cu 1 11.000 5.660 5.660 -0.000 -0.320
114 Cu 1 11.000 5.681 5.681 -0.000 -0.363
115 Cu 1 11.000 5.671 5.671 0.000 -0.343
116 Cu 1 11.000 5.699 5.699 0.000 -0.398
117 O 2 6.000 2.629 2.629 0.000 0.742
118 Cu 1 11.000 5.571 5.571 -0.000 -0.143
119 O 2 6.000 2.671 2.671 0.000 0.658
120 Cu 1 11.000 5.688 5.688 0.000 -0.376
121 Cu 1 11.000 5.588 5.588 -0.000 -0.176
122 O 2 6.000 2.699 2.699 0.000 0.601
123 Cu 1 11.000 5.661 5.661 -0.000 -0.321
124 Cu 1 11.000 5.662 5.662 -0.000 -0.323
125 Cu 1 11.000 5.675 5.675 -0.000 -0.350
126 O 2 6.000 2.655 2.655 -0.000 0.689
127 Cu 1 11.000 5.662 5.662 -0.000 -0.324
128 Cu 1 11.000 5.683 5.683 0.000 -0.365
129 Cu 1 11.000 5.692 5.692 0.000 -0.383
130 O 2 6.000 2.641 2.641 -0.000 0.718
131 Cu 1 11.000 5.650 5.650 -0.000 -0.300
132 Cu 1 11.000 5.662 5.662 -0.000 -0.323
133 Cu 1 11.000 5.644 5.644 -0.000 -0.287
134 O 2 6.000 2.655 2.655 -0.000 0.689
135 Cu 1 11.000 5.662 5.662 -0.000 -0.324
136 Cu 1 11.000 5.682 5.682 0.000 -0.363
137 Cu 1 11.000 5.694 5.694 0.000 -0.387
138 Cu 1 11.000 5.693 5.693 0.000 -0.386
139 O 2 6.000 2.636 2.636 0.000 0.729
140 Cu 1 11.000 5.566 5.566 -0.000 -0.132
141 O 2 6.000 2.665 2.665 0.000 0.671
142 Cu 1 11.000 5.669 5.669 0.000 -0.338
143 Cu 1 11.000 5.681 5.681 0.000 -0.361
144 Cu 1 11.000 5.678 5.678 0.000 -0.355
145 Cu 1 11.000 5.693 5.693 0.000 -0.385
146 O 2 6.000 2.662 2.662 -0.000 0.676
147 Cu 1 11.000 5.602 5.602 -0.000 -0.204
148 O 2 6.000 2.691 2.691 0.000 0.618
149 O 2 6.000 2.772 2.772 -0.000 0.455
150 Cu 1 11.000 5.630 5.630 -0.000 -0.260
151 Cu 1 11.000 5.663 5.663 -0.000 -0.326
152 Cu 1 11.000 5.660 5.660 -0.000 -0.320
153 O 2 6.000 2.656 2.656 0.000 0.689
154 Cu 1 11.000 5.585 5.585 -0.000 -0.170
155 O 2 6.000 2.680 2.680 0.000 0.640
156 O 2 6.000 2.759 2.759 -0.000 0.482
157 Cu 1 11.000 5.670 5.670 0.000 -0.339
158 Cu 1 11.000 5.671 5.671 -0.000 -0.341
159 Cu 1 11.000 5.670 5.670 -0.000 -0.340
160 Cu 1 11.000 5.671 5.671 -0.000 -0.343
161 O 2 6.000 2.643 2.643 -0.000 0.715
162 Cu 1 11.000 5.661 5.661 -0.000 -0.323
163 Cu 1 11.000 5.684 5.684 0.000 -0.368
164 Cu 1 11.000 5.694 5.694 0.000 -0.389
165 O 2 6.000 2.645 2.645 0.000 0.710
166 Cu 1 11.000 5.656 5.656 -0.000 -0.313
167 Cu 1 11.000 5.662 5.662 -0.000 -0.324
168 Cu 1 11.000 5.656 5.656 -0.000 -0.312
169 O 2 6.000 2.646 2.646 -0.000 0.708
170 Cu 1 11.000 5.667 5.667 -0.000 -0.333
171 Cu 1 11.000 5.672 5.672 -0.000 -0.344
172 Cu 1 11.000 5.691 5.691 0.000 -0.383
173 Cu 1 11.000 5.681 5.681 -0.000 -0.362
174 O 2 6.000 2.634 2.634 0.000 0.731
175 Cu 1 11.000 5.584 5.584 -0.000 -0.167
176 O 2 6.000 2.669 2.669 0.000 0.663
177 O 2 6.000 2.750 2.750 -0.000 0.500
178 Cu 1 11.000 5.580 5.580 -0.000 -0.160
179 O 2 6.000 2.664 2.664 0.000 0.672
180 O 2 6.000 2.762 2.762 0.000 0.476
181 Cu 1 11.000 5.658 5.658 -0.000 -0.315
182 O 2 6.000 2.654 2.654 -0.000 0.692
183 Cu 1 11.000 5.658 5.658 -0.000 -0.317
184 Cu 1 11.000 5.685 5.685 0.000 -0.370
185 Cu 1 11.000 5.674 5.674 0.000 -0.348
186 Cu 1 11.000 5.699 5.699 0.000 -0.398
187 O 2 6.000 2.635 2.635 0.000 0.729
188 O 2 6.000 2.765 2.765 -0.000 0.471
189 Cu 1 11.000 5.683 5.683 -0.000 -0.367
190 Cu 1 11.000 5.576 5.576 -0.000 -0.151
191 O 2 6.000 2.671 2.671 0.000 0.659
192 Cu 1 11.000 5.652 5.652 -0.000 -0.305
193 O 2 6.000 2.649 2.649 -0.000 0.702
194 Cu 1 11.000 5.666 5.666 -0.000 -0.331
195 Cu 1 11.000 5.687 5.687 -0.000 -0.373
196 Cu 1 11.000 5.685 5.685 -0.000 -0.370
197 O 2 6.000 2.637 2.637 0.000 0.725
198 Cu 1 11.000 5.662 5.662 -0.000 -0.324
199 Cu 1 11.000 5.664 5.664 -0.000 -0.328
200 Cu 1 11.000 5.670 5.670 -0.000 -0.339
201 Cu 1 11.000 5.696 5.696 0.000 -0.392
202 O 2 6.000 2.638 2.638 0.000 0.724
203 Cu 1 11.000 5.594 5.594 -0.000 -0.188
204 O 2 6.000 2.687 2.687 0.000 0.626
205 O 2 6.000 2.742 2.742 -0.000 0.516
206 Cu 1 11.000 5.643 5.643 -0.000 -0.285
207 O 2 6.000 2.646 2.646 0.000 0.707
208 Cu 1 11.000 5.654 5.654 -0.000 -0.308
209 Cu 1 11.000 5.661 5.661 -0.000 -0.322
210 Cu 1 11.000 5.671 5.671 -0.000 -0.343
211 Cu 1 11.000 5.672 5.672 -0.000 -0.343
212 Cu 1 11.000 5.663 5.663 -0.000 -0.326
213 Cu 1 11.000 5.653 5.653 -0.000 -0.306
214 O 2 6.000 2.770 2.770 -0.000 0.459
215 O 2 6.000 2.752 2.752 0.000 0.496
216 O 2 6.000 2.752 2.752 0.000 0.495
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.723
30 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.725
82 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.725
118 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.943 0.943 0.943 0.943 0.943 4.715
136 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.718
144 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.725
147 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.946 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.724
167 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.943 0.943 0.943 0.943 0.943 4.717
168 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.716
171 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.722
178 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.722
189 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.720
190 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.944 0.944 0.944 0.944 0.944 4.721
199 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.719
200 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.721
203 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.721
206 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.717
211 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.721
212 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.724
10 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.723
30 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.725
55 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.724
70 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.945 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.725
82 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.724
86 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.724
113 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.725
118 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.943 0.943 0.943 0.943 0.943 4.715
136 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.718
144 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.725
147 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.725
162 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.946 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.732
164 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.724
167 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.943 0.943 0.943 0.943 0.943 4.717
168 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.716
171 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.722
178 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.724
183 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.724
184 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.731
186 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.722
189 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.720
190 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.724
195 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.944 0.944 0.944 0.944 0.944 4.721
199 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.719
200 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.721
203 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.721
206 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.717
211 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.721
212 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.376937030513545
-------- Informations at step = 22 ------------
Optimization Method = BFGS
Total Energy = -8065.3769370305
Real energy change = 0.0136761093
Predicted change in energy = -0.0068877899
Scaling factor = 0.6901230236
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 384.104
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0273383956
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0139183227
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0026954896
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 23
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.5 0.02848380 -8065.2903121908 -8.07E+03
2 Broy./Diag. 0.10E+00 10.5 0.00448451 -8063.6866732453 1.60E+00
3 Broy./Diag. 0.10E+00 10.5 0.01506900 -8064.4877631037 -8.01E-01
4 Broy./Diag. 0.10E+00 11.1 0.00122423 -8065.6080470076 -1.12E+00
5 Broy./Diag. 0.10E+00 10.6 0.00243220 -8065.5591965760 4.89E-02
6 Broy./Diag. 0.10E+00 11.1 0.00106667 -8065.5318522026 2.73E-02
7 Broy./Diag. 0.10E+00 11.0 0.00142526 -8065.4358008938 9.61E-02
8 Broy./Diag. 0.10E+00 10.8 0.00064414 -8065.3691776488 6.66E-02
9 Broy./Diag. 0.10E+00 10.7 0.00042035 -8065.3746819697 -5.50E-03
10 Broy./Diag. 0.10E+00 10.8 0.00050682 -8065.3911564114 -1.65E-02
11 Broy./Diag. 0.10E+00 10.9 0.00013060 -8065.4034114935 -1.23E-02
12 Broy./Diag. 0.10E+00 10.8 0.00019407 -8065.4023247046 1.09E-03
13 Broy./Diag. 0.10E+00 11.0 0.00002555 -8065.3861065128 1.62E-02
14 Broy./Diag. 0.10E+00 11.3 0.00010201 -8065.3858591297 2.47E-04
15 Broy./Diag. 0.10E+00 11.0 0.00000964 -8065.3858015128 5.76E-05
16 Broy./Diag. 0.10E+00 11.0 0.00007244 -8065.3854934572 3.08E-04
17 Broy./Diag. 0.10E+00 11.0 0.00001790 -8065.3822628150 3.23E-03
18 Broy./Diag. 0.10E+00 11.2 0.00003131 -8065.3803709189 1.89E-03
19 Broy./Diag. 0.10E+00 11.4 0.00002637 -8065.3789266097 1.44E-03
20 Broy./Diag. 0.10E+00 11.4 0.00001973 -8065.3798633624 -9.37E-04
21 Broy./Diag. 0.10E+00 11.1 0.00001133 -8065.3798719987 -8.64E-06
22 Broy./Diag. 0.10E+00 11.2 0.00000457 -8065.3791378755 7.34E-04
23 Broy./Diag. 0.10E+00 11.4 0.00001196 -8065.3784185101 7.19E-04
24 Broy./Diag. 0.10E+00 11.5 0.00000248 -8065.3777299429 6.89E-04
25 Broy./Diag. 0.10E+00 11.9 0.00000889 -8065.3781757724 -4.46E-04
26 Broy./Diag. 0.10E+00 11.8 0.00000144 -8065.3790114290 -8.36E-04
27 Broy./Diag. 0.10E+00 11.3 0.00000546 -8065.3791199652 -1.09E-04
28 Broy./Diag. 0.10E+00 11.5 0.00000219 -8065.3791109174 9.05E-06
29 Broy./Diag. 0.10E+00 12.1 0.00000402 -8065.3788056871 3.05E-04
30 Broy./Diag. 0.10E+00 12.3 0.00000166 -8065.3785859986 2.20E-04
31 Broy./Diag. 0.10E+00 12.4 0.00000172 -8065.3786897905 -1.04E-04
32 Broy./Diag. 0.10E+00 11.7 0.00000146 -8065.3788467149 -1.57E-04
33 Broy./Diag. 0.10E+00 12.3 0.00000066 -8065.3790057560 -1.59E-04
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -2015.9997272354 0.0002727646
Core density on regular grids: 2015.9999819726 -0.0000180274
Total charge density on r-space grids: 0.0002547372
Total charge density g-space grids: 0.0002547372
Overlap energy of the core charge distribution: 0.00001551958509
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.89676208002265
Hartree energy: 1542.84757911498264
Exchange-correlation energy: -1374.96012567281082
Dispersion energy: -1.55624569629140
DFT+U energy: 11.27926173365118
Total energy: -8065.37900575604999
Integrated absolute spin density : 0.0001169422
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.379455 5.379456 0.241089 -0.000001
2 O 2 3.239558 3.239558 -0.479116 0.000000
3 O 2 3.232941 3.232942 -0.465883 -0.000001
4 Cu 1 5.413722 5.413722 0.172556 -0.000000
5 Cu 1 5.412340 5.412340 0.175320 -0.000000
6 Cu 1 5.412702 5.412703 0.174595 -0.000000
7 O 2 3.241567 3.241566 -0.483133 0.000001
8 Cu 1 5.291711 5.291710 0.416579 0.000000
9 Cu 1 5.384658 5.384658 0.230684 -0.000000
10 Cu 1 5.395947 5.395947 0.208105 0.000000
11 Cu 1 5.388253 5.388253 0.223493 -0.000000
12 O 2 3.234951 3.234951 -0.469903 -0.000000
13 Cu 1 5.412903 5.412904 0.174193 -0.000000
14 Cu 1 5.412574 5.412574 0.174853 -0.000000
15 O 2 3.241652 3.241652 -0.483304 0.000001
16 Cu 1 5.412951 5.412951 0.174098 -0.000000
17 Cu 1 5.413271 5.413271 0.173458 -0.000000
18 Cu 1 5.412615 5.412615 0.174770 -0.000000
19 O 2 3.241690 3.241689 -0.483379 0.000000
20 Cu 1 5.292216 5.292216 0.415569 0.000000
21 Cu 1 5.388796 5.388796 0.222408 0.000000
22 Cu 1 5.387743 5.387742 0.224515 0.000000
23 Cu 1 5.390839 5.390838 0.218323 0.000000
24 O 2 3.232449 3.232449 -0.464899 -0.000000
25 Cu 1 5.372468 5.372468 0.255064 -0.000001
26 O 2 3.238858 3.238858 -0.477715 0.000000
27 O 2 3.235428 3.235428 -0.470856 -0.000001
28 Cu 1 5.291318 5.291318 0.417364 0.000000
29 Cu 1 5.387810 5.387809 0.224381 0.000000
30 Cu 1 5.397491 5.397490 0.205019 0.000000
31 Cu 1 5.389055 5.389055 0.221889 0.000000
32 O 2 3.233808 3.233809 -0.467617 -0.000000
33 Cu 1 5.379946 5.379947 0.240107 -0.000001
34 O 2 3.239370 3.239370 -0.478739 0.000000
35 O 2 3.231219 3.231219 -0.462439 -0.000000
36 Cu 1 5.412738 5.412739 0.174523 -0.000000
37 O 2 3.231041 3.231042 -0.462083 -0.000001
38 Cu 1 5.413695 5.413695 0.172611 -0.000000
39 Cu 1 5.413637 5.413637 0.172726 -0.000000
40 Cu 1 5.412784 5.412784 0.174432 -0.000000
41 O 2 3.241561 3.241560 -0.483121 0.000000
42 Cu 1 5.291577 5.291576 0.416847 0.000000
43 Cu 1 5.388049 5.388049 0.223902 0.000000
44 Cu 1 5.392150 5.392149 0.215701 0.000000
45 Cu 1 5.390881 5.390881 0.218238 -0.000000
46 O 2 3.233635 3.233636 -0.467271 -0.000000
47 Cu 1 5.378052 5.378052 0.243896 -0.000001
48 O 2 3.239590 3.239590 -0.479180 0.000000
49 Cu 1 5.413071 5.413071 0.173858 -0.000000
50 Cu 1 5.412415 5.412415 0.175170 -0.000000
51 O 2 3.241505 3.241505 -0.483010 0.000000
52 Cu 1 5.291422 5.291421 0.417158 0.000001
53 Cu 1 5.387099 5.387099 0.225802 0.000000
54 Cu 1 5.390242 5.390242 0.219516 0.000000
55 Cu 1 5.389254 5.389254 0.221492 0.000000
56 O 2 3.234856 3.234857 -0.469713 -0.000000
57 Cu 1 5.372723 5.372724 0.254553 -0.000001
58 O 2 3.238944 3.238944 -0.477887 0.000000
59 O 2 3.237054 3.237055 -0.474109 -0.000001
60 Cu 1 5.413756 5.413756 0.172488 -0.000000
61 Cu 1 5.413484 5.413484 0.173031 -0.000000
62 Cu 1 5.412443 5.412443 0.175115 -0.000000
63 O 2 3.241592 3.241591 -0.483183 0.000000
64 Cu 1 5.377276 5.377277 0.245447 -0.000000
65 O 2 3.239732 3.239732 -0.479464 -0.000000
66 O 2 3.231173 3.231174 -0.462347 -0.000001
67 Cu 1 5.413086 5.413086 0.173829 -0.000000
68 Cu 1 5.290861 5.290860 0.418279 0.000000
69 Cu 1 5.388408 5.388407 0.223185 0.000000
70 Cu 1 5.397128 5.397128 0.205744 0.000000
71 Cu 1 5.392186 5.392185 0.215629 0.000000
72 O 2 3.233074 3.233074 -0.466148 -0.000000
73 Cu 1 5.390361 5.390361 0.219278 -0.000000
74 Cu 1 5.369633 5.369633 0.260734 -0.000001
75 O 2 3.239076 3.239076 -0.478152 -0.000000
76 O 2 3.233193 3.233194 -0.466387 -0.000001
77 Cu 1 5.374783 5.374783 0.250434 -0.000000
78 O 2 3.239145 3.239145 -0.478291 -0.000000
79 O 2 3.230340 3.230341 -0.460681 -0.000000
80 Cu 1 5.389343 5.389343 0.221315 0.000000
81 O 2 3.231581 3.231582 -0.463163 -0.000000
82 Cu 1 5.387653 5.387653 0.224694 0.000000
83 Cu 1 5.377814 5.377815 0.244371 -0.000000
84 O 2 3.239781 3.239781 -0.479562 0.000000
85 Cu 1 5.291814 5.291814 0.416372 0.000000
86 Cu 1 5.396261 5.396261 0.207478 0.000000
87 Cu 1 5.388932 5.388932 0.222135 0.000000
88 O 2 3.233085 3.233085 -0.466170 -0.000000
89 Cu 1 5.413442 5.413442 0.173117 -0.000000
90 Cu 1 5.412356 5.412356 0.175289 -0.000000
91 Cu 1 5.412530 5.412530 0.174939 -0.000000
92 O 2 3.241617 3.241617 -0.483234 0.000000
93 Cu 1 5.413325 5.413325 0.173349 -0.000000
94 Cu 1 5.412399 5.412399 0.175202 -0.000000
95 O 2 3.241655 3.241655 -0.483310 0.000000
96 Cu 1 5.413725 5.413725 0.172551 -0.000000
97 Cu 1 5.413471 5.413472 0.173057 -0.000000
98 Cu 1 5.413008 5.413008 0.173984 -0.000000
99 O 2 3.241523 3.241523 -0.483046 0.000000
100 Cu 1 5.291879 5.291879 0.416242 0.000000
101 Cu 1 5.388500 5.388500 0.223000 0.000000
102 Cu 1 5.389828 5.389828 0.220344 -0.000000
103 O 2 3.233705 3.233706 -0.467411 -0.000000
104 Cu 1 5.412973 5.412973 0.174053 -0.000000
105 Cu 1 5.290758 5.290758 0.418484 0.000000
106 Cu 1 5.398303 5.398303 0.203394 0.000000
107 Cu 1 5.389848 5.389848 0.220304 0.000000
108 O 2 3.234079 3.234080 -0.468159 -0.000000
109 Cu 1 5.360531 5.360531 0.278938 0.000000
110 Cu 1 5.394326 5.394325 0.211349 0.000000
111 Cu 1 5.374138 5.374138 0.251723 0.000000
112 O 2 3.230618 3.230617 -0.461235 0.000000
113 Cu 1 5.393151 5.393151 0.213698 0.000000
114 Cu 1 5.404120 5.404120 0.191759 -0.000000
115 Cu 1 5.380033 5.380033 0.239934 -0.000000
116 Cu 1 5.408710 5.408711 0.182579 -0.000000
117 O 2 3.246929 3.246929 -0.493858 -0.000000
118 Cu 1 5.313106 5.313105 0.373789 0.000000
119 O 2 3.236513 3.236513 -0.473026 -0.000000
120 Cu 1 5.376486 5.376486 0.247029 0.000000
121 Cu 1 5.317616 5.317616 0.364768 0.000000
122 O 2 3.232549 3.232550 -0.465099 -0.000000
123 Cu 1 5.387719 5.387719 0.224563 0.000000
124 Cu 1 5.387114 5.387114 0.225771 0.000000
125 Cu 1 5.392816 5.392816 0.214368 0.000000
126 O 2 3.230063 3.230062 -0.460125 0.000000
127 Cu 1 5.388123 5.388123 0.223754 0.000000
128 Cu 1 5.397379 5.397379 0.205243 -0.000000
129 Cu 1 5.391913 5.391913 0.216174 -0.000000
130 O 2 3.249432 3.249432 -0.498864 -0.000000
131 Cu 1 5.368183 5.368183 0.263634 -0.000000
132 Cu 1 5.368302 5.368302 0.263396 -0.000000
133 Cu 1 5.377648 5.377648 0.244705 0.000000
134 O 2 3.233655 3.233655 -0.467310 0.000000
135 Cu 1 5.395305 5.395305 0.209390 0.000000
136 Cu 1 5.393666 5.393667 0.212667 -0.000001
137 Cu 1 5.394929 5.394930 0.210141 -0.000000
138 Cu 1 5.404217 5.404218 0.191565 -0.000000
139 O 2 3.248251 3.248252 -0.496503 -0.000000
140 Cu 1 5.305725 5.305725 0.388549 0.000000
141 O 2 3.229272 3.229273 -0.458545 -0.000000
142 Cu 1 5.402662 5.402662 0.194675 -0.000000
143 Cu 1 5.396099 5.396099 0.207802 -0.000000
144 Cu 1 5.368462 5.368462 0.263076 -0.000000
145 Cu 1 5.402196 5.402196 0.195608 -0.000001
146 O 2 3.248088 3.248087 -0.496175 0.000001
147 Cu 1 5.333145 5.333145 0.333710 0.000000
148 O 2 3.235906 3.235906 -0.471812 -0.000000
149 O 2 3.239695 3.239695 -0.479390 0.000000
150 Cu 1 5.355233 5.355233 0.289535 0.000000
151 Cu 1 5.384688 5.384688 0.230624 0.000000
152 Cu 1 5.378452 5.378451 0.243097 0.000000
153 O 2 3.230529 3.230528 -0.461057 0.000000
154 Cu 1 5.317851 5.317851 0.364299 0.000000
155 O 2 3.235107 3.235107 -0.470213 -0.000000
156 O 2 3.241953 3.241954 -0.483907 -0.000001
157 Cu 1 5.372414 5.372414 0.255172 -0.000000
158 Cu 1 5.391375 5.391375 0.217250 0.000000
159 Cu 1 5.383849 5.383849 0.232302 0.000000
160 Cu 1 5.386047 5.386047 0.227906 0.000000
161 O 2 3.228806 3.228806 -0.457612 -0.000000
162 Cu 1 5.385487 5.385486 0.229027 0.000000
163 Cu 1 5.388856 5.388856 0.222288 -0.000000
164 Cu 1 5.397655 5.397656 0.204689 -0.000001
165 O 2 3.251442 3.251442 -0.502885 -0.000000
166 Cu 1 5.366600 5.366600 0.266800 0.000000
167 Cu 1 5.388644 5.388644 0.222713 0.000000
168 Cu 1 5.379317 5.379317 0.241366 0.000000
169 O 2 3.227051 3.227051 -0.454103 0.000000
170 Cu 1 5.393941 5.393940 0.212119 0.000000
171 Cu 1 5.395686 5.395686 0.208629 0.000000
172 Cu 1 5.393664 5.393664 0.212672 -0.000000
173 Cu 1 5.395536 5.395536 0.208928 -0.000000
174 O 2 3.250398 3.250398 -0.500796 -0.000000
175 Cu 1 5.308954 5.308954 0.382092 0.000000
176 O 2 3.229560 3.229560 -0.459119 -0.000000
177 O 2 3.237743 3.237742 -0.475484 0.000001
178 Cu 1 5.315847 5.315847 0.368307 0.000000
179 O 2 3.236892 3.236892 -0.473784 -0.000000
180 O 2 3.244509 3.244509 -0.489019 0.000000
181 Cu 1 5.381443 5.381444 0.237113 -0.000000
182 O 2 3.233619 3.233619 -0.467238 0.000000
183 Cu 1 5.390580 5.390579 0.218841 0.000001
184 Cu 1 5.404028 5.404028 0.191944 -0.000000
185 Cu 1 5.385734 5.385735 0.228531 -0.000000
186 Cu 1 5.399497 5.399498 0.201005 -0.000000
187 O 2 3.247849 3.247850 -0.495699 -0.000000
188 O 2 3.240024 3.240024 -0.480048 0.000000
189 Cu 1 5.381256 5.381256 0.237488 0.000000
190 Cu 1 5.308726 5.308726 0.382548 0.000000
191 O 2 3.232256 3.232255 -0.464511 0.000000
192 Cu 1 5.377634 5.377634 0.244732 0.000000
193 O 2 3.232215 3.232215 -0.464430 0.000000
194 Cu 1 5.395895 5.395894 0.208211 0.000001
195 Cu 1 5.389775 5.389775 0.220449 0.000000
196 Cu 1 5.394286 5.394287 0.211427 -0.000000
197 O 2 3.251437 3.251437 -0.502874 -0.000000
198 Cu 1 5.396263 5.396262 0.207475 0.000001
199 Cu 1 5.381136 5.381136 0.237729 -0.000000
200 Cu 1 5.375561 5.375561 0.248879 0.000000
201 Cu 1 5.412881 5.412881 0.174238 -0.000001
202 O 2 3.246509 3.246509 -0.493018 -0.000000
203 Cu 1 5.322336 5.322336 0.355328 0.000000
204 O 2 3.229085 3.229085 -0.458169 -0.000000
205 O 2 3.234486 3.234485 -0.468971 0.000000
206 Cu 1 5.360299 5.360299 0.279401 -0.000000
207 O 2 3.227882 3.227882 -0.455764 -0.000000
208 Cu 1 5.374695 5.374695 0.250610 -0.000000
209 Cu 1 5.388361 5.388361 0.223277 0.000000
210 Cu 1 5.384247 5.384247 0.231506 0.000000
211 Cu 1 5.392154 5.392154 0.215692 0.000000
212 Cu 1 5.378840 5.378840 0.242320 0.000000
213 Cu 1 5.374018 5.374017 0.251965 0.000001
214 O 2 3.238195 3.238193 -0.476388 0.000002
215 O 2 3.236430 3.236430 -0.472859 0.000000
216 O 2 3.239322 3.239322 -0.478643 0.000000
# Total charge and spin 1008.000000 1008.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.697 5.697 -0.000 -0.393
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.627 2.627 -0.000 0.745
4 Cu 1 11.000 5.714 5.714 0.000 -0.428
5 Cu 1 11.000 5.713 5.713 0.000 -0.427
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.004
9 Cu 1 11.000 5.690 5.690 -0.000 -0.380
10 Cu 1 11.000 5.688 5.688 0.000 -0.376
11 Cu 1 11.000 5.691 5.691 0.000 -0.382
12 O 2 6.000 2.621 2.621 -0.000 0.759
13 Cu 1 11.000 5.714 5.714 0.000 -0.427
14 Cu 1 11.000 5.713 5.713 0.000 -0.427
15 O 2 6.000 2.735 2.735 0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.427
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.003
21 Cu 1 11.000 5.688 5.688 -0.000 -0.376
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.689 5.689 -0.000 -0.377
24 O 2 6.000 2.621 2.621 -0.000 0.759
25 Cu 1 11.000 5.689 5.689 -0.000 -0.377
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.628 2.628 -0.000 0.745
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.691 5.691 0.000 -0.381
30 Cu 1 11.000 5.688 5.688 -0.000 -0.376
31 Cu 1 11.000 5.690 5.690 -0.000 -0.381
32 O 2 6.000 2.621 2.621 -0.000 0.758
33 Cu 1 11.000 5.687 5.687 -0.000 -0.374
34 O 2 6.000 2.620 2.620 0.000 0.760
35 O 2 6.000 2.627 2.627 -0.000 0.746
36 Cu 1 11.000 5.714 5.714 0.000 -0.427
37 O 2 6.000 2.626 2.626 -0.000 0.748
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.713 5.713 0.000 -0.427
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.498 5.498 0.000 0.004
43 Cu 1 11.000 5.691 5.691 0.000 -0.382
44 Cu 1 11.000 5.689 5.689 0.000 -0.378
45 Cu 1 11.000 5.690 5.690 -0.000 -0.380
46 O 2 6.000 2.621 2.621 -0.000 0.758
47 Cu 1 11.000 5.692 5.692 -0.000 -0.385
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.427
50 Cu 1 11.000 5.713 5.713 0.000 -0.427
51 O 2 6.000 2.735 2.735 0.000 0.530
52 Cu 1 11.000 5.498 5.498 0.000 0.004
53 Cu 1 11.000 5.690 5.690 0.000 -0.379
54 Cu 1 11.000 5.688 5.688 -0.000 -0.377
55 Cu 1 11.000 5.690 5.690 -0.000 -0.380
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.685 5.685 -0.000 -0.369
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.629 2.629 -0.000 0.742
60 Cu 1 11.000 5.714 5.714 0.000 -0.428
61 Cu 1 11.000 5.714 5.714 0.000 -0.427
62 Cu 1 11.000 5.713 5.713 0.000 -0.427
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.689 5.689 0.000 -0.378
65 O 2 6.000 2.620 2.620 -0.000 0.760
66 O 2 6.000 2.623 2.623 -0.000 0.753
67 Cu 1 11.000 5.714 5.714 0.000 -0.427
68 Cu 1 11.000 5.498 5.498 0.000 0.005
69 Cu 1 11.000 5.690 5.690 -0.000 -0.381
70 Cu 1 11.000 5.690 5.690 -0.000 -0.379
71 Cu 1 11.000 5.691 5.691 0.000 -0.381
72 O 2 6.000 2.621 2.621 -0.000 0.758
73 Cu 1 11.000 5.688 5.688 -0.000 -0.377
74 Cu 1 11.000 5.687 5.687 -0.000 -0.374
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.628 2.628 -0.000 0.744
77 Cu 1 11.000 5.687 5.687 -0.000 -0.373
78 O 2 6.000 2.620 2.620 0.000 0.760
79 O 2 6.000 2.623 2.623 -0.000 0.755
80 Cu 1 11.000 5.688 5.688 -0.000 -0.377
81 O 2 6.000 2.626 2.626 -0.000 0.748
82 Cu 1 11.000 5.692 5.692 -0.000 -0.384
83 Cu 1 11.000 5.685 5.685 -0.000 -0.370
84 O 2 6.000 2.620 2.620 0.000 0.759
85 Cu 1 11.000 5.498 5.498 0.000 0.004
86 Cu 1 11.000 5.688 5.688 0.000 -0.377
87 Cu 1 11.000 5.690 5.690 -0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.713 5.713 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.713 5.713 0.000 -0.427
95 O 2 6.000 2.735 2.735 0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.428
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.427
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.689 5.689 0.000 -0.379
102 Cu 1 11.000 5.690 5.690 -0.000 -0.379
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.497 5.497 0.000 0.005
106 Cu 1 11.000 5.689 5.689 -0.000 -0.378
107 Cu 1 11.000 5.691 5.691 -0.000 -0.383
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.632 5.632 0.000 -0.265
110 Cu 1 11.000 5.668 5.668 0.000 -0.335
111 Cu 1 11.000 5.653 5.653 0.000 -0.306
112 O 2 6.000 2.657 2.657 0.000 0.687
113 Cu 1 11.000 5.659 5.659 0.000 -0.318
114 Cu 1 11.000 5.683 5.683 0.000 -0.367
115 Cu 1 11.000 5.674 5.674 0.000 -0.348
116 Cu 1 11.000 5.697 5.697 -0.000 -0.394
117 O 2 6.000 2.624 2.624 -0.000 0.753
118 Cu 1 11.000 5.575 5.575 0.000 -0.150
119 O 2 6.000 2.670 2.670 -0.000 0.661
120 Cu 1 11.000 5.693 5.693 -0.000 -0.387
121 Cu 1 11.000 5.601 5.601 0.000 -0.202
122 O 2 6.000 2.699 2.699 -0.000 0.602
123 Cu 1 11.000 5.658 5.658 0.000 -0.316
124 Cu 1 11.000 5.666 5.666 0.000 -0.332
125 Cu 1 11.000 5.673 5.673 0.000 -0.346
126 O 2 6.000 2.653 2.653 -0.000 0.693
127 Cu 1 11.000 5.661 5.661 0.000 -0.321
128 Cu 1 11.000 5.678 5.678 -0.000 -0.356
129 Cu 1 11.000 5.689 5.689 -0.000 -0.378
130 O 2 6.000 2.641 2.641 0.000 0.718
131 Cu 1 11.000 5.641 5.641 0.000 -0.281
132 Cu 1 11.000 5.661 5.661 0.000 -0.322
133 Cu 1 11.000 5.649 5.649 0.000 -0.299
134 O 2 6.000 2.664 2.664 0.000 0.672
135 Cu 1 11.000 5.662 5.662 0.000 -0.324
136 Cu 1 11.000 5.679 5.679 -0.000 -0.357
137 Cu 1 11.000 5.695 5.695 -0.000 -0.389
138 Cu 1 11.000 5.695 5.695 0.000 -0.389
139 O 2 6.000 2.636 2.636 -0.000 0.728
140 Cu 1 11.000 5.565 5.565 -0.000 -0.129
141 O 2 6.000 2.659 2.659 -0.000 0.682
142 Cu 1 11.000 5.671 5.671 -0.000 -0.342
143 Cu 1 11.000 5.678 5.678 -0.000 -0.356
144 Cu 1 11.000 5.679 5.679 -0.000 -0.358
145 Cu 1 11.000 5.691 5.691 -0.000 -0.381
146 O 2 6.000 2.667 2.667 0.000 0.667
147 Cu 1 11.000 5.620 5.620 0.000 -0.240
148 O 2 6.000 2.697 2.697 -0.000 0.606
149 O 2 6.000 2.773 2.773 -0.000 0.453
150 Cu 1 11.000 5.625 5.625 0.000 -0.250
151 Cu 1 11.000 5.662 5.662 0.000 -0.325
152 Cu 1 11.000 5.651 5.651 0.000 -0.302
153 O 2 6.000 2.661 2.661 -0.000 0.679
154 Cu 1 11.000 5.592 5.592 0.000 -0.183
155 O 2 6.000 2.680 2.680 -0.000 0.640
156 O 2 6.000 2.759 2.759 -0.000 0.482
157 Cu 1 11.000 5.674 5.674 -0.000 -0.349
158 Cu 1 11.000 5.670 5.670 0.000 -0.339
159 Cu 1 11.000 5.668 5.668 0.000 -0.337
160 Cu 1 11.000 5.671 5.671 0.000 -0.341
161 O 2 6.000 2.644 2.644 -0.000 0.711
162 Cu 1 11.000 5.661 5.661 0.000 -0.322
163 Cu 1 11.000 5.680 5.680 -0.000 -0.360
164 Cu 1 11.000 5.694 5.694 -0.000 -0.388
165 O 2 6.000 2.644 2.644 -0.000 0.712
166 Cu 1 11.000 5.645 5.645 0.000 -0.290
167 Cu 1 11.000 5.662 5.662 0.000 -0.323
168 Cu 1 11.000 5.654 5.654 0.000 -0.307
169 O 2 6.000 2.643 2.643 0.000 0.714
170 Cu 1 11.000 5.664 5.664 -0.000 -0.327
171 Cu 1 11.000 5.676 5.676 0.000 -0.352
172 Cu 1 11.000 5.697 5.697 0.000 -0.394
173 Cu 1 11.000 5.680 5.680 0.000 -0.359
174 O 2 6.000 2.631 2.631 -0.000 0.738
175 Cu 1 11.000 5.585 5.585 0.000 -0.171
176 O 2 6.000 2.670 2.670 -0.000 0.660
177 O 2 6.000 2.754 2.754 0.000 0.491
178 Cu 1 11.000 5.581 5.581 0.000 -0.162
179 O 2 6.000 2.655 2.655 -0.000 0.691
180 O 2 6.000 2.756 2.756 -0.000 0.488
181 Cu 1 11.000 5.651 5.651 0.000 -0.302
182 O 2 6.000 2.657 2.657 0.000 0.687
183 Cu 1 11.000 5.659 5.659 0.000 -0.319
184 Cu 1 11.000 5.680 5.680 0.000 -0.359
185 Cu 1 11.000 5.680 5.680 -0.000 -0.359
186 Cu 1 11.000 5.700 5.700 0.000 -0.399
187 O 2 6.000 2.635 2.635 -0.000 0.729
188 O 2 6.000 2.768 2.768 -0.000 0.464
189 Cu 1 11.000 5.684 5.684 0.000 -0.367
190 Cu 1 11.000 5.586 5.586 -0.000 -0.172
191 O 2 6.000 2.666 2.666 0.000 0.667
192 Cu 1 11.000 5.650 5.650 0.000 -0.301
193 O 2 6.000 2.652 2.652 0.000 0.697
194 Cu 1 11.000 5.667 5.667 0.000 -0.333
195 Cu 1 11.000 5.683 5.683 0.000 -0.365
196 Cu 1 11.000 5.684 5.684 0.000 -0.367
197 O 2 6.000 2.636 2.636 -0.000 0.727
198 Cu 1 11.000 5.663 5.663 0.000 -0.326
199 Cu 1 11.000 5.660 5.660 0.000 -0.321
200 Cu 1 11.000 5.663 5.663 0.000 -0.325
201 Cu 1 11.000 5.705 5.705 -0.000 -0.409
202 O 2 6.000 2.641 2.641 -0.000 0.717
203 Cu 1 11.000 5.598 5.598 0.000 -0.196
204 O 2 6.000 2.691 2.691 -0.000 0.618
205 O 2 6.000 2.739 2.739 0.000 0.523
206 Cu 1 11.000 5.632 5.632 -0.000 -0.265
207 O 2 6.000 2.650 2.650 -0.000 0.700
208 Cu 1 11.000 5.648 5.648 0.000 -0.296
209 Cu 1 11.000 5.659 5.659 0.000 -0.317
210 Cu 1 11.000 5.673 5.673 0.000 -0.346
211 Cu 1 11.000 5.672 5.672 0.000 -0.344
212 Cu 1 11.000 5.668 5.668 0.000 -0.337
213 Cu 1 11.000 5.649 5.649 0.000 -0.297
214 O 2 6.000 2.772 2.772 0.000 0.456
215 O 2 6.000 2.756 2.756 -0.000 0.488
216 O 2 6.000 2.754 2.754 -0.000 0.492
Total Charge 0.028
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.723
30 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.726
57 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.944 0.945 0.945 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.725
82 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.723
113 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.722
121 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.732
129 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.943 0.943 0.943 0.943 0.943 4.717
136 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.719
144 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.732
145 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.725
147 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.721
159 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.728
163 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.720
166 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.724
167 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.718
168 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.717
171 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.726
173 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.726
184 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.718
190 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.725
195 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.944 0.944 0.944 0.944 0.944 4.722
199 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.720
200 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.011 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.720
212 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.723
30 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.726
57 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.725
64 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.944 0.945 0.945 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.725
82 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.723
113 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.722
121 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.726
128 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.732
129 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.943 0.943 0.943 0.943 0.943 4.717
136 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.719
144 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.732
145 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.725
147 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.721
159 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.728
163 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.720
166 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.724
167 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.718
168 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.717
171 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.726
173 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.726
184 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.718
190 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.725
195 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.944 0.944 0.944 0.944 0.944 4.722
199 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.720
200 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.011 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.720
212 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.378990814690951
-------- Informations at step = 23 ------------
Optimization Method = BFGS
Total Energy = -8065.3789908147
Real energy change = -0.0020537842
Predicted change in energy = -0.0076048524
Scaling factor = 0.6901230236
Step size = 0.1669481484
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 387.525
Convergence check :
Max. step size = 0.1669481484
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0255216542
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0130173405
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0029751343
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 24
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.7 0.02606807 -8065.3862364209 -8.07E+03
2 Broy./Diag. 0.10E+00 10.8 0.00328440 -8064.7765680178 6.10E-01
3 Broy./Diag. 0.10E+00 10.8 0.01122304 -8065.0500647270 -2.73E-01
4 Broy./Diag. 0.10E+00 10.9 0.00152466 -8065.4461004655 -3.96E-01
5 Broy./Diag. 0.10E+00 10.7 0.00282478 -8065.4579044869 -1.18E-02
6 Broy./Diag. 0.10E+00 10.9 0.00106560 -8065.4684623188 -1.06E-02
7 Broy./Diag. 0.10E+00 10.6 0.00130975 -8065.4274611569 4.10E-02
8 Broy./Diag. 0.10E+00 10.7 0.00056367 -8065.3981462232 2.93E-02
9 Broy./Diag. 0.10E+00 10.8 0.00031087 -8065.3885947709 9.55E-03
10 Broy./Diag. 0.10E+00 11.2 0.00038138 -8065.3963799134 -7.79E-03
11 Broy./Diag. 0.10E+00 11.4 0.00011150 -8065.4118916030 -1.55E-02
12 Broy./Diag. 0.10E+00 10.8 0.00008543 -8065.4159479981 -4.06E-03
13 Broy./Diag. 0.10E+00 11.2 0.00001827 -8065.4102296870 5.72E-03
14 Broy./Diag. 0.10E+00 11.1 0.00008587 -8065.4084092912 1.82E-03
15 Broy./Diag. 0.10E+00 10.8 0.00001338 -8065.4055990388 2.81E-03
16 Broy./Diag. 0.10E+00 10.9 0.00007340 -8065.4045794998 1.02E-03
17 Broy./Diag. 0.10E+00 11.5 0.00000833 -8065.4034429902 1.14E-03
18 Broy./Diag. 0.10E+00 10.8 0.00003303 -8065.4040874354 -6.44E-04
19 Broy./Diag. 0.10E+00 11.6 0.00001762 -8065.4044491038 -3.62E-04
20 Broy./Diag. 0.10E+00 11.1 0.00002214 -8065.4042985156 1.51E-04
21 Broy./Diag. 0.10E+00 11.8 0.00000940 -8065.4037492453 5.49E-04
22 Broy./Diag. 0.10E+00 11.0 0.00000569 -8065.4029632568 7.86E-04
23 Broy./Diag. 0.10E+00 11.7 0.00000938 -8065.4027059041 2.57E-04
24 Broy./Diag. 0.10E+00 11.2 0.00000275 -8065.4030033406 -2.97E-04
25 Broy./Diag. 0.10E+00 11.3 0.00000698 -8065.4033121383 -3.09E-04
26 Broy./Diag. 0.10E+00 11.7 0.00000188 -8065.4036965060 -3.84E-04
27 Broy./Diag. 0.10E+00 11.3 0.00000471 -8065.4036375222 5.90E-05
28 Broy./Diag. 0.10E+00 11.9 0.00000097 -8065.4034711291 1.66E-04
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -2015.9997269644 0.0002730356
Core density on regular grids: 2015.9999819728 -0.0000180272
Total charge density on r-space grids: 0.0002550084
Total charge density g-space grids: 0.0002550084
Overlap energy of the core charge distribution: 0.00001485970035
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.94161643463394
Hartree energy: 1542.78193955833649
Exchange-correlation energy: -1374.96000173265475
Dispersion energy: -1.55461605710283
DFT+U energy: 11.27382864317437
Total energy: -8065.40347112910058
Integrated absolute spin density : 0.0001839511
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.379295 5.379295 0.241409 0.000000
2 O 2 3.239625 3.239625 -0.479251 -0.000000
3 O 2 3.233304 3.233303 -0.466607 0.000001
4 Cu 1 5.413731 5.413731 0.172538 0.000000
5 Cu 1 5.412375 5.412375 0.175250 0.000000
6 Cu 1 5.412684 5.412684 0.174631 0.000000
7 O 2 3.241614 3.241615 -0.483229 -0.000000
8 Cu 1 5.291846 5.291846 0.416309 0.000000
9 Cu 1 5.384438 5.384438 0.231125 -0.000000
10 Cu 1 5.395016 5.395016 0.209968 -0.000000
11 Cu 1 5.387679 5.387680 0.224641 -0.000000
12 O 2 3.235041 3.235041 -0.470082 0.000000
13 Cu 1 5.412917 5.412917 0.174167 0.000000
14 Cu 1 5.412577 5.412577 0.174846 0.000000
15 O 2 3.241697 3.241696 -0.483393 0.000000
16 Cu 1 5.413031 5.413031 0.173939 0.000000
17 Cu 1 5.413182 5.413182 0.173635 0.000000
18 Cu 1 5.412526 5.412525 0.174949 0.000000
19 O 2 3.241764 3.241764 -0.483528 -0.000000
20 Cu 1 5.292300 5.292300 0.415401 0.000000
21 Cu 1 5.388217 5.388217 0.223566 -0.000000
22 Cu 1 5.387269 5.387269 0.225463 -0.000000
23 Cu 1 5.390245 5.390245 0.219510 -0.000001
24 O 2 3.232752 3.232751 -0.465503 0.000000
25 Cu 1 5.371995 5.371995 0.256010 0.000000
26 O 2 3.238966 3.238966 -0.477932 -0.000000
27 O 2 3.235879 3.235879 -0.471758 0.000000
28 Cu 1 5.291443 5.291443 0.417115 0.000000
29 Cu 1 5.387163 5.387163 0.225674 -0.000000
30 Cu 1 5.396640 5.396641 0.206720 -0.000001
31 Cu 1 5.388926 5.388927 0.222148 -0.000001
32 O 2 3.233882 3.233881 -0.467764 0.000001
33 Cu 1 5.378456 5.378456 0.243089 -0.000000
34 O 2 3.239348 3.239349 -0.478697 -0.000000
35 O 2 3.231385 3.231384 -0.462769 0.000001
36 Cu 1 5.412730 5.412730 0.174540 0.000001
37 O 2 3.231302 3.231302 -0.462604 0.000001
38 Cu 1 5.413681 5.413681 0.172638 0.000000
39 Cu 1 5.413555 5.413555 0.172890 0.000000
40 Cu 1 5.412773 5.412772 0.174455 0.000000
41 O 2 3.241611 3.241611 -0.483222 -0.000000
42 Cu 1 5.291608 5.291608 0.416783 -0.000000
43 Cu 1 5.387721 5.387722 0.224557 -0.000001
44 Cu 1 5.391793 5.391793 0.216414 -0.000000
45 Cu 1 5.390528 5.390528 0.218944 -0.000001
46 O 2 3.233717 3.233717 -0.467434 0.000000
47 Cu 1 5.378409 5.378409 0.243182 0.000000
48 O 2 3.239700 3.239701 -0.479401 -0.000001
49 Cu 1 5.413025 5.413025 0.173951 0.000000
50 Cu 1 5.412365 5.412365 0.175270 -0.000000
51 O 2 3.241568 3.241568 -0.483137 0.000000
52 Cu 1 5.291621 5.291620 0.416759 0.000000
53 Cu 1 5.386353 5.386353 0.227294 -0.000001
54 Cu 1 5.389447 5.389447 0.221105 -0.000000
55 Cu 1 5.388519 5.388519 0.222962 -0.000001
56 O 2 3.235052 3.235052 -0.470104 0.000000
57 Cu 1 5.373237 5.373237 0.253526 -0.000000
58 O 2 3.239152 3.239153 -0.478305 -0.000000
59 O 2 3.237109 3.237109 -0.474218 0.000001
60 Cu 1 5.413657 5.413656 0.172687 0.000001
61 Cu 1 5.413421 5.413421 0.173158 0.000001
62 Cu 1 5.412477 5.412476 0.175047 0.000000
63 O 2 3.241649 3.241650 -0.483299 -0.000001
64 Cu 1 5.378394 5.378394 0.243211 -0.000000
65 O 2 3.240011 3.240011 -0.480022 -0.000001
66 O 2 3.232073 3.232072 -0.464145 0.000001
67 Cu 1 5.413099 5.413099 0.173802 0.000000
68 Cu 1 5.290991 5.290991 0.418017 0.000000
69 Cu 1 5.387739 5.387740 0.224522 -0.000001
70 Cu 1 5.396541 5.396542 0.206918 -0.000001
71 Cu 1 5.391453 5.391454 0.217092 -0.000001
72 O 2 3.233210 3.233209 -0.466418 0.000001
73 Cu 1 5.389716 5.389716 0.220568 -0.000000
74 Cu 1 5.371003 5.371002 0.257995 0.000000
75 O 2 3.239282 3.239282 -0.478564 -0.000001
76 O 2 3.233331 3.233330 -0.466661 0.000001
77 Cu 1 5.375110 5.375109 0.249781 0.000000
78 O 2 3.239319 3.239319 -0.478638 -0.000000
79 O 2 3.230819 3.230819 -0.461638 0.000000
80 Cu 1 5.388139 5.388139 0.223722 -0.000000
81 O 2 3.231948 3.231947 -0.463894 0.000001
82 Cu 1 5.386992 5.386992 0.226016 -0.000001
83 Cu 1 5.377812 5.377812 0.244377 -0.000000
84 O 2 3.239844 3.239844 -0.479689 -0.000000
85 Cu 1 5.291897 5.291897 0.416205 -0.000000
86 Cu 1 5.395185 5.395185 0.209630 -0.000000
87 Cu 1 5.388401 5.388401 0.223198 -0.000000
88 O 2 3.233213 3.233213 -0.466426 0.000000
89 Cu 1 5.413364 5.413363 0.173273 0.000000
90 Cu 1 5.412359 5.412359 0.175282 0.000000
91 Cu 1 5.412547 5.412547 0.174906 0.000000
92 O 2 3.241679 3.241679 -0.483358 0.000000
93 Cu 1 5.413284 5.413284 0.173432 0.000000
94 Cu 1 5.412417 5.412417 0.175166 0.000000
95 O 2 3.241737 3.241737 -0.483474 0.000000
96 Cu 1 5.413691 5.413691 0.172617 0.000000
97 Cu 1 5.413418 5.413418 0.173163 0.000000
98 Cu 1 5.413090 5.413090 0.173821 0.000000
99 O 2 3.241593 3.241593 -0.483185 0.000000
100 Cu 1 5.291993 5.291993 0.416014 0.000000
101 Cu 1 5.388252 5.388252 0.223495 -0.000000
102 Cu 1 5.389368 5.389368 0.221264 -0.000000
103 O 2 3.233924 3.233924 -0.467848 -0.000000
104 Cu 1 5.413065 5.413064 0.173871 0.000000
105 Cu 1 5.290846 5.290846 0.418308 -0.000000
106 Cu 1 5.397975 5.397976 0.204048 -0.000001
107 Cu 1 5.389585 5.389586 0.220829 -0.000001
108 O 2 3.234156 3.234155 -0.468310 0.000001
109 Cu 1 5.362463 5.362462 0.275075 0.000000
110 Cu 1 5.393337 5.393336 0.213327 0.000000
111 Cu 1 5.373633 5.373632 0.252734 0.000001
112 O 2 3.230964 3.230964 -0.461928 -0.000000
113 Cu 1 5.392838 5.392839 0.214324 -0.000001
114 Cu 1 5.405878 5.405878 0.188243 -0.000000
115 Cu 1 5.382329 5.382329 0.235342 -0.000000
116 Cu 1 5.407945 5.407945 0.184110 0.000000
117 O 2 3.246704 3.246704 -0.493408 0.000000
118 Cu 1 5.309641 5.309641 0.380718 -0.000000
119 O 2 3.236161 3.236161 -0.472322 0.000001
120 Cu 1 5.377450 5.377450 0.245101 -0.000000
121 Cu 1 5.315283 5.315283 0.369434 -0.000001
122 O 2 3.231408 3.231408 -0.462816 -0.000001
123 Cu 1 5.387022 5.387022 0.225956 -0.000000
124 Cu 1 5.388688 5.388688 0.222623 0.000000
125 Cu 1 5.393975 5.393975 0.212050 0.000000
126 O 2 3.229277 3.229277 -0.458554 0.000000
127 Cu 1 5.387232 5.387232 0.225537 0.000000
128 Cu 1 5.397412 5.397411 0.205176 0.000001
129 Cu 1 5.392354 5.392354 0.215291 0.000000
130 O 2 3.249792 3.249792 -0.499584 -0.000000
131 Cu 1 5.367337 5.367337 0.265327 0.000000
132 Cu 1 5.370244 5.370244 0.259512 0.000001
133 Cu 1 5.380907 5.380906 0.238187 0.000001
134 O 2 3.233776 3.233777 -0.467552 -0.000001
135 Cu 1 5.395307 5.395308 0.209385 -0.000001
136 Cu 1 5.396322 5.396321 0.207357 0.000001
137 Cu 1 5.396668 5.396668 0.206665 0.000000
138 Cu 1 5.405156 5.405155 0.189689 0.000001
139 O 2 3.248632 3.248632 -0.497264 0.000000
140 Cu 1 5.303187 5.303187 0.393626 -0.000000
141 O 2 3.229138 3.229137 -0.458274 0.000001
142 Cu 1 5.401721 5.401720 0.196559 0.000000
143 Cu 1 5.398080 5.398080 0.203840 0.000001
144 Cu 1 5.369482 5.369482 0.261035 0.000000
145 Cu 1 5.403166 5.403165 0.193669 0.000000
146 O 2 3.248415 3.248416 -0.496831 -0.000001
147 Cu 1 5.328757 5.328757 0.342486 -0.000000
148 O 2 3.235293 3.235294 -0.470587 -0.000001
149 O 2 3.239420 3.239421 -0.478840 -0.000001
150 Cu 1 5.357672 5.357671 0.284657 0.000001
151 Cu 1 5.385004 5.385004 0.229991 -0.000000
152 Cu 1 5.378468 5.378468 0.243064 0.000000
153 O 2 3.231059 3.231059 -0.462119 0.000000
154 Cu 1 5.314724 5.314725 0.370551 -0.000000
155 O 2 3.235529 3.235530 -0.471059 -0.000001
156 O 2 3.241390 3.241391 -0.482781 -0.000001
157 Cu 1 5.374481 5.374481 0.251039 0.000000
158 Cu 1 5.391294 5.391294 0.217412 -0.000000
159 Cu 1 5.382709 5.382709 0.234583 -0.000000
160 Cu 1 5.386974 5.386974 0.226052 0.000000
161 O 2 3.228813 3.228813 -0.457626 0.000000
162 Cu 1 5.385100 5.385100 0.229800 0.000000
163 Cu 1 5.389383 5.389382 0.221235 0.000000
164 Cu 1 5.397798 5.397797 0.204404 0.000001
165 O 2 3.251178 3.251179 -0.502357 -0.000001
166 Cu 1 5.365992 5.365991 0.268018 0.000001
167 Cu 1 5.390066 5.390066 0.219867 0.000000
168 Cu 1 5.379239 5.379238 0.241523 0.000000
169 O 2 3.227075 3.227075 -0.454150 0.000000
170 Cu 1 5.392374 5.392374 0.215252 -0.000000
171 Cu 1 5.397445 5.397445 0.205109 -0.000000
172 Cu 1 5.395354 5.395353 0.209293 0.000000
173 Cu 1 5.396280 5.396279 0.207440 0.000001
174 O 2 3.249549 3.249549 -0.499098 -0.000000
175 Cu 1 5.304800 5.304800 0.390401 -0.000000
176 O 2 3.229728 3.229728 -0.459456 -0.000000
177 O 2 3.237733 3.237733 -0.475467 -0.000000
178 Cu 1 5.312917 5.312917 0.374167 -0.000000
179 O 2 3.237121 3.237120 -0.474241 0.000001
180 O 2 3.243678 3.243680 -0.487358 -0.000002
181 Cu 1 5.380175 5.380175 0.239651 0.000000
182 O 2 3.233549 3.233549 -0.467098 0.000000
183 Cu 1 5.391346 5.391346 0.217307 -0.000000
184 Cu 1 5.404216 5.404215 0.191569 0.000001
185 Cu 1 5.385944 5.385944 0.228112 0.000000
186 Cu 1 5.399320 5.399320 0.201360 0.000000
187 O 2 3.248101 3.248101 -0.496202 -0.000000
188 O 2 3.239384 3.239386 -0.478769 -0.000002
189 Cu 1 5.382929 5.382929 0.234142 -0.000000
190 Cu 1 5.307471 5.307471 0.385058 -0.000000
191 O 2 3.231398 3.231397 -0.462794 0.000001
192 Cu 1 5.378218 5.378218 0.243564 0.000000
193 O 2 3.232541 3.232541 -0.465083 0.000000
194 Cu 1 5.395254 5.395253 0.209493 0.000000
195 Cu 1 5.391124 5.391124 0.217752 0.000000
196 Cu 1 5.396007 5.396007 0.207986 0.000000
197 O 2 3.252085 3.252086 -0.504172 -0.000001
198 Cu 1 5.395483 5.395484 0.209033 -0.000001
199 Cu 1 5.382473 5.382472 0.235055 0.000001
200 Cu 1 5.376267 5.376267 0.247467 0.000000
201 Cu 1 5.412855 5.412854 0.174291 0.000001
202 O 2 3.247617 3.247617 -0.495234 -0.000000
203 Cu 1 5.319284 5.319284 0.361432 -0.000000
204 O 2 3.228328 3.228328 -0.456656 -0.000001
205 O 2 3.234941 3.234942 -0.469883 -0.000001
206 Cu 1 5.360662 5.360662 0.278676 0.000000
207 O 2 3.228687 3.228687 -0.457375 -0.000000
208 Cu 1 5.375375 5.375375 0.249250 -0.000001
209 Cu 1 5.387692 5.387691 0.224617 0.000000
210 Cu 1 5.384496 5.384496 0.231008 0.000000
211 Cu 1 5.392887 5.392887 0.214227 -0.000000
212 Cu 1 5.381194 5.381194 0.237612 0.000000
213 Cu 1 5.374151 5.374151 0.251698 0.000001
214 O 2 3.237866 3.237869 -0.475735 -0.000002
215 O 2 3.236371 3.236371 -0.472742 0.000000
216 O 2 3.239739 3.239739 -0.479478 -0.000000
# Total charge and spin 1008.000000 1008.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.697 5.697 -0.000 -0.394
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.628 2.628 0.000 0.745
4 Cu 1 11.000 5.714 5.714 0.000 -0.428
5 Cu 1 11.000 5.714 5.714 0.000 -0.427
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.004
9 Cu 1 11.000 5.690 5.690 -0.000 -0.381
10 Cu 1 11.000 5.688 5.688 -0.000 -0.376
11 Cu 1 11.000 5.691 5.691 -0.000 -0.382
12 O 2 6.000 2.621 2.621 0.000 0.759
13 Cu 1 11.000 5.714 5.714 0.000 -0.427
14 Cu 1 11.000 5.714 5.714 0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.427
19 O 2 6.000 2.735 2.735 -0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.003
21 Cu 1 11.000 5.688 5.688 -0.000 -0.377
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.689 5.689 -0.000 -0.378
24 O 2 6.000 2.621 2.621 0.000 0.759
25 Cu 1 11.000 5.688 5.688 0.000 -0.376
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.628 2.628 0.000 0.744
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.691 5.691 -0.000 -0.381
30 Cu 1 11.000 5.688 5.688 -0.000 -0.377
31 Cu 1 11.000 5.690 5.690 -0.000 -0.381
32 O 2 6.000 2.621 2.621 0.000 0.758
33 Cu 1 11.000 5.686 5.686 -0.000 -0.371
34 O 2 6.000 2.620 2.620 -0.000 0.760
35 O 2 6.000 2.627 2.627 0.000 0.747
36 Cu 1 11.000 5.714 5.714 0.000 -0.427
37 O 2 6.000 2.626 2.626 0.000 0.748
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.713 5.713 0.000 -0.427
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.498 5.498 0.000 0.004
43 Cu 1 11.000 5.691 5.691 -0.000 -0.382
44 Cu 1 11.000 5.689 5.689 -0.000 -0.378
45 Cu 1 11.000 5.690 5.690 -0.000 -0.380
46 O 2 6.000 2.621 2.621 0.000 0.758
47 Cu 1 11.000 5.693 5.693 -0.000 -0.387
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.427
50 Cu 1 11.000 5.714 5.714 -0.000 -0.427
51 O 2 6.000 2.735 2.735 0.000 0.530
52 Cu 1 11.000 5.498 5.498 0.000 0.004
53 Cu 1 11.000 5.690 5.690 -0.000 -0.380
54 Cu 1 11.000 5.689 5.689 -0.000 -0.377
55 Cu 1 11.000 5.690 5.690 -0.000 -0.381
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.686 5.686 0.000 -0.373
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.629 2.629 0.000 0.743
60 Cu 1 11.000 5.714 5.714 0.000 -0.428
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.427
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.692 5.692 -0.000 -0.383
65 O 2 6.000 2.620 2.620 -0.000 0.759
66 O 2 6.000 2.625 2.625 0.000 0.750
67 Cu 1 11.000 5.714 5.714 0.000 -0.427
68 Cu 1 11.000 5.498 5.498 0.000 0.005
69 Cu 1 11.000 5.690 5.690 -0.000 -0.381
70 Cu 1 11.000 5.690 5.690 -0.000 -0.379
71 Cu 1 11.000 5.690 5.690 -0.000 -0.381
72 O 2 6.000 2.621 2.621 0.000 0.758
73 Cu 1 11.000 5.689 5.689 -0.000 -0.377
74 Cu 1 11.000 5.689 5.689 0.000 -0.379
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.628 2.628 0.000 0.745
77 Cu 1 11.000 5.688 5.688 -0.000 -0.377
78 O 2 6.000 2.620 2.620 -0.000 0.760
79 O 2 6.000 2.623 2.623 0.000 0.754
80 Cu 1 11.000 5.689 5.689 -0.000 -0.377
81 O 2 6.000 2.626 2.626 0.000 0.747
82 Cu 1 11.000 5.692 5.692 -0.000 -0.383
83 Cu 1 11.000 5.686 5.686 -0.000 -0.372
84 O 2 6.000 2.620 2.620 -0.000 0.759
85 Cu 1 11.000 5.498 5.498 -0.000 0.004
86 Cu 1 11.000 5.689 5.689 -0.000 -0.377
87 Cu 1 11.000 5.690 5.690 -0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.759
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.713 5.713 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.713 5.713 0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.428
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.690 5.690 -0.000 -0.379
102 Cu 1 11.000 5.690 5.690 -0.000 -0.379
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.498 5.498 0.000 0.005
106 Cu 1 11.000 5.689 5.689 -0.000 -0.378
107 Cu 1 11.000 5.691 5.691 -0.000 -0.383
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.636 5.636 -0.000 -0.271
110 Cu 1 11.000 5.668 5.668 -0.000 -0.335
111 Cu 1 11.000 5.654 5.654 0.000 -0.308
112 O 2 6.000 2.656 2.656 -0.000 0.688
113 Cu 1 11.000 5.660 5.660 -0.000 -0.320
114 Cu 1 11.000 5.686 5.686 0.000 -0.372
115 Cu 1 11.000 5.678 5.678 0.000 -0.355
116 Cu 1 11.000 5.696 5.696 0.000 -0.392
117 O 2 6.000 2.625 2.625 0.000 0.751
118 Cu 1 11.000 5.572 5.572 -0.000 -0.143
119 O 2 6.000 2.670 2.670 0.000 0.661
120 Cu 1 11.000 5.694 5.694 0.000 -0.387
121 Cu 1 11.000 5.598 5.598 -0.000 -0.195
122 O 2 6.000 2.691 2.691 -0.000 0.619
123 Cu 1 11.000 5.658 5.658 -0.000 -0.316
124 Cu 1 11.000 5.669 5.669 0.000 -0.338
125 Cu 1 11.000 5.676 5.676 -0.000 -0.351
126 O 2 6.000 2.650 2.650 0.000 0.700
127 Cu 1 11.000 5.662 5.662 0.000 -0.324
128 Cu 1 11.000 5.678 5.678 0.000 -0.355
129 Cu 1 11.000 5.690 5.690 -0.000 -0.380
130 O 2 6.000 2.640 2.640 -0.000 0.719
131 Cu 1 11.000 5.640 5.640 -0.000 -0.281
132 Cu 1 11.000 5.663 5.663 0.000 -0.325
133 Cu 1 11.000 5.657 5.657 0.000 -0.314
134 O 2 6.000 2.662 2.662 -0.000 0.676
135 Cu 1 11.000 5.663 5.663 -0.000 -0.326
136 Cu 1 11.000 5.678 5.678 0.000 -0.357
137 Cu 1 11.000 5.696 5.696 -0.000 -0.392
138 Cu 1 11.000 5.696 5.696 0.000 -0.392
139 O 2 6.000 2.639 2.639 0.000 0.723
140 Cu 1 11.000 5.560 5.560 0.000 -0.120
141 O 2 6.000 2.657 2.657 0.000 0.687
142 Cu 1 11.000 5.672 5.672 0.000 -0.344
143 Cu 1 11.000 5.680 5.680 0.000 -0.360
144 Cu 1 11.000 5.680 5.680 0.000 -0.359
145 Cu 1 11.000 5.692 5.692 0.000 -0.385
146 O 2 6.000 2.664 2.664 -0.000 0.671
147 Cu 1 11.000 5.612 5.612 0.000 -0.224
148 O 2 6.000 2.693 2.693 -0.000 0.614
149 O 2 6.000 2.768 2.768 -0.000 0.465
150 Cu 1 11.000 5.629 5.629 0.000 -0.259
151 Cu 1 11.000 5.664 5.664 -0.000 -0.328
152 Cu 1 11.000 5.651 5.651 0.000 -0.303
153 O 2 6.000 2.660 2.660 0.000 0.680
154 Cu 1 11.000 5.589 5.589 0.000 -0.178
155 O 2 6.000 2.678 2.678 -0.000 0.643
156 O 2 6.000 2.756 2.756 -0.000 0.488
157 Cu 1 11.000 5.677 5.677 0.000 -0.354
158 Cu 1 11.000 5.671 5.671 -0.000 -0.341
159 Cu 1 11.000 5.667 5.667 -0.000 -0.334
160 Cu 1 11.000 5.672 5.672 0.000 -0.345
161 O 2 6.000 2.643 2.643 0.000 0.714
162 Cu 1 11.000 5.662 5.662 0.000 -0.324
163 Cu 1 11.000 5.680 5.680 0.000 -0.361
164 Cu 1 11.000 5.695 5.695 0.000 -0.389
165 O 2 6.000 2.642 2.642 -0.000 0.716
166 Cu 1 11.000 5.642 5.642 0.000 -0.285
167 Cu 1 11.000 5.665 5.665 0.000 -0.330
168 Cu 1 11.000 5.655 5.655 0.000 -0.310
169 O 2 6.000 2.641 2.641 0.000 0.718
170 Cu 1 11.000 5.663 5.663 -0.000 -0.326
171 Cu 1 11.000 5.680 5.680 0.000 -0.359
172 Cu 1 11.000 5.698 5.698 0.000 -0.396
173 Cu 1 11.000 5.680 5.680 0.000 -0.360
174 O 2 6.000 2.631 2.631 -0.000 0.738
175 Cu 1 11.000 5.579 5.579 0.000 -0.158
176 O 2 6.000 2.667 2.667 0.000 0.665
177 O 2 6.000 2.755 2.755 0.000 0.491
178 Cu 1 11.000 5.577 5.577 0.000 -0.155
179 O 2 6.000 2.656 2.656 0.000 0.688
180 O 2 6.000 2.751 2.751 -0.000 0.499
181 Cu 1 11.000 5.650 5.650 -0.000 -0.301
182 O 2 6.000 2.655 2.655 0.000 0.690
183 Cu 1 11.000 5.661 5.661 0.000 -0.322
184 Cu 1 11.000 5.678 5.678 0.000 -0.356
185 Cu 1 11.000 5.683 5.683 0.000 -0.366
186 Cu 1 11.000 5.699 5.699 -0.000 -0.398
187 O 2 6.000 2.635 2.635 -0.000 0.730
188 O 2 6.000 2.764 2.764 -0.000 0.472
189 Cu 1 11.000 5.684 5.684 -0.000 -0.369
190 Cu 1 11.000 5.584 5.584 -0.000 -0.168
191 O 2 6.000 2.663 2.663 0.000 0.673
192 Cu 1 11.000 5.653 5.653 0.000 -0.306
193 O 2 6.000 2.651 2.650 0.000 0.699
194 Cu 1 11.000 5.667 5.667 0.000 -0.334
195 Cu 1 11.000 5.683 5.683 0.000 -0.366
196 Cu 1 11.000 5.688 5.688 0.000 -0.376
197 O 2 6.000 2.638 2.638 -0.000 0.724
198 Cu 1 11.000 5.664 5.664 -0.000 -0.329
199 Cu 1 11.000 5.660 5.660 0.000 -0.320
200 Cu 1 11.000 5.662 5.662 0.000 -0.324
201 Cu 1 11.000 5.706 5.706 0.000 -0.413
202 O 2 6.000 2.646 2.646 -0.000 0.709
203 Cu 1 11.000 5.590 5.590 -0.000 -0.181
204 O 2 6.000 2.684 2.684 -0.000 0.631
205 O 2 6.000 2.741 2.741 -0.000 0.518
206 Cu 1 11.000 5.634 5.634 -0.000 -0.268
207 O 2 6.000 2.649 2.649 -0.000 0.701
208 Cu 1 11.000 5.649 5.649 -0.000 -0.298
209 Cu 1 11.000 5.660 5.660 -0.000 -0.319
210 Cu 1 11.000 5.674 5.674 -0.000 -0.348
211 Cu 1 11.000 5.674 5.674 -0.000 -0.347
212 Cu 1 11.000 5.672 5.672 0.000 -0.343
213 Cu 1 11.000 5.651 5.651 0.000 -0.303
214 O 2 6.000 2.767 2.767 -0.000 0.466
215 O 2 6.000 2.755 2.755 0.000 0.489
216 O 2 6.000 2.756 2.756 -0.000 0.488
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.723
30 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.726
57 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.944 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.723
113 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.727
128 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.718
136 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.719
144 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.726
147 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.721
159 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.728
163 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.718
168 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.717
171 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.726
184 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.719
190 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.725
195 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.721
200 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.724
203 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.720
212 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.723
30 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.726
57 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.945 0.945 0.945 0.945 0.944 4.723
80 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.722
109 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.723
113 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.724
127 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.727
128 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.718
136 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.719
144 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.726
147 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.722
150 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.721
159 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.728
163 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.718
168 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.724
170 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.717
171 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.726
184 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.719
190 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.725
195 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.721
200 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.724
203 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.720
212 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.403707838158880
-------- Informations at step = 24 ------------
Optimization Method = BFGS
Total Energy = -8065.4037078382
Real energy change = -0.0247170235
Predicted change in energy = -0.0045294849
Scaling factor = 0.6901230236
Step size = 0.0944633129
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 328.011
Convergence check :
Max. step size = 0.0944633129
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0159694662
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0116253397
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0026416382
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 25
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.7 0.05246685 -8065.3053711751 -8.07E+03
2 Broy./Diag. 0.10E+00 10.5 0.00783974 -8067.5524688714 -2.25E+00
3 Broy./Diag. 0.10E+00 10.5 0.02259331 -8066.4853923359 1.07E+00
4 Broy./Diag. 0.10E+00 10.7 0.00356607 -8064.9036929330 1.58E+00
5 Broy./Diag. 0.10E+00 10.6 0.00514556 -8064.9728351707 -6.91E-02
6 Broy./Diag. 0.10E+00 10.9 0.00169365 -8065.1712669871 -1.98E-01
7 Broy./Diag. 0.10E+00 10.8 0.00234778 -8065.3559845873 -1.85E-01
8 Broy./Diag. 0.10E+00 11.4 0.00138082 -8065.4507866815 -9.48E-02
9 Broy./Diag. 0.10E+00 11.0 0.00067584 -8065.4155552688 3.52E-02
10 Broy./Diag. 0.10E+00 10.6 0.00049982 -8065.3809897656 3.46E-02
11 Broy./Diag. 0.10E+00 10.7 0.00019194 -8065.3633326391 1.77E-02
12 Broy./Diag. 0.10E+00 10.8 0.00019115 -8065.3687022257 -5.37E-03
13 Broy./Diag. 0.10E+00 11.0 0.00003893 -8065.3965299363 -2.78E-02
14 Broy./Diag. 0.10E+00 11.0 0.00015194 -8065.3969082169 -3.78E-04
15 Broy./Diag. 0.10E+00 10.8 0.00002003 -8065.3950421848 1.87E-03
16 Broy./Diag. 0.10E+00 11.1 0.00012063 -8065.3939184011 1.12E-03
17 Broy./Diag. 0.10E+00 11.2 0.00002239 -8065.3975571363 -3.64E-03
18 Broy./Diag. 0.10E+00 11.2 0.00005399 -8065.4021408560 -4.58E-03
19 Broy./Diag. 0.10E+00 11.0 0.00003558 -8065.4067796820 -4.64E-03
20 Broy./Diag. 0.10E+00 11.5 0.00003028 -8065.4056155617 1.16E-03
21 Broy./Diag. 0.10E+00 11.3 0.00001402 -8065.4050376842 5.78E-04
22 Broy./Diag. 0.10E+00 11.9 0.00000743 -8065.4052601221 -2.22E-04
23 Broy./Diag. 0.10E+00 11.1 0.00001624 -8065.4058509821 -5.91E-04
24 Broy./Diag. 0.10E+00 11.4 0.00000450 -8065.4068955268 -1.04E-03
25 Broy./Diag. 0.10E+00 11.2 0.00001152 -8065.4064957062 4.00E-04
26 Broy./Diag. 0.10E+00 11.8 0.00000181 -8065.4054302349 1.07E-03
27 Broy./Diag. 0.10E+00 11.5 0.00000882 -8065.4053555635 7.47E-05
28 Broy./Diag. 0.10E+00 11.7 0.00000178 -8065.4054605513 -1.05E-04
29 Broy./Diag. 0.10E+00 11.2 0.00000498 -8065.4057529640 -2.92E-04
30 Broy./Diag. 0.10E+00 12.0 0.00000259 -8065.4059293875 -1.76E-04
31 Broy./Diag. 0.10E+00 11.7 0.00000326 -8065.4056906521 2.39E-04
32 Broy./Diag. 0.10E+00 11.8 0.00000321 -8065.4054788352 2.12E-04
33 Broy./Diag. 0.10E+00 12.6 0.00000104 -8065.4053453035 1.34E-04
34 Broy./Diag. 0.10E+00 12.1 0.00000236 -8065.4053268016 1.85E-05
35 Broy./Diag. 0.10E+00 12.1 0.00000064 -8065.4054111552 -8.44E-05
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -2015.9997270045 0.0002729955
Core density on regular grids: 2015.9999819770 -0.0000180230
Total charge density on r-space grids: 0.0002549725
Total charge density g-space grids: 0.0002549725
Overlap energy of the core charge distribution: 0.00001463095382
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.94335230884417
Hartree energy: 1542.79035283473104
Exchange-correlation energy: -1374.97148322427006
Dispersion energy: -1.55662347109931
DFT+U energy: 11.27522860079210
Total energy: -8065.40541115523774
Integrated absolute spin density : 0.0002384015
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.379437 5.379436 0.241127 0.000001
2 O 2 3.239487 3.239487 -0.478974 -0.000001
3 O 2 3.233399 3.233400 -0.466799 -0.000001
4 Cu 1 5.413938 5.413937 0.172125 0.000001
5 Cu 1 5.412435 5.412434 0.175130 0.000001
6 Cu 1 5.412812 5.412812 0.174376 0.000001
7 O 2 3.241615 3.241616 -0.483232 -0.000001
8 Cu 1 5.291897 5.291898 0.416205 -0.000000
9 Cu 1 5.384641 5.384641 0.230718 0.000000
10 Cu 1 5.395516 5.395516 0.208969 -0.000000
11 Cu 1 5.387369 5.387369 0.225261 0.000000
12 O 2 3.234941 3.234941 -0.469882 0.000000
13 Cu 1 5.412917 5.412916 0.174167 0.000000
14 Cu 1 5.412506 5.412506 0.174988 0.000001
15 O 2 3.241708 3.241709 -0.483417 -0.000001
16 Cu 1 5.413146 5.413145 0.173709 0.000001
17 Cu 1 5.413118 5.413117 0.173765 0.000001
18 Cu 1 5.412473 5.412472 0.175055 0.000001
19 O 2 3.241807 3.241808 -0.483615 -0.000001
20 Cu 1 5.292453 5.292453 0.415094 -0.000001
21 Cu 1 5.388537 5.388537 0.222925 -0.000000
22 Cu 1 5.386755 5.386755 0.226490 -0.000000
23 Cu 1 5.390222 5.390222 0.219555 0.000000
24 O 2 3.232706 3.232706 -0.465413 0.000000
25 Cu 1 5.371957 5.371956 0.256086 0.000001
26 O 2 3.238987 3.238987 -0.477974 -0.000000
27 O 2 3.236206 3.236206 -0.472412 -0.000000
28 Cu 1 5.291492 5.291492 0.417016 -0.000001
29 Cu 1 5.387271 5.387271 0.225459 0.000000
30 Cu 1 5.397127 5.397127 0.205746 0.000000
31 Cu 1 5.389317 5.389317 0.221366 -0.000000
32 O 2 3.233640 3.233639 -0.467279 0.000000
33 Cu 1 5.378203 5.378203 0.243594 0.000001
34 O 2 3.239280 3.239280 -0.478560 -0.000000
35 O 2 3.231091 3.231092 -0.462183 -0.000000
36 Cu 1 5.412731 5.412730 0.174538 0.000001
37 O 2 3.231144 3.231145 -0.462290 -0.000001
38 Cu 1 5.413814 5.413813 0.172373 0.000001
39 Cu 1 5.413615 5.413615 0.172770 0.000001
40 Cu 1 5.412769 5.412769 0.174462 0.000000
41 O 2 3.241602 3.241603 -0.483205 -0.000001
42 Cu 1 5.291611 5.291611 0.416777 -0.000000
43 Cu 1 5.388262 5.388262 0.223476 0.000000
44 Cu 1 5.392340 5.392340 0.215319 -0.000000
45 Cu 1 5.390650 5.390650 0.218700 0.000000
46 O 2 3.233524 3.233524 -0.467048 0.000000
47 Cu 1 5.378773 5.378772 0.242455 0.000001
48 O 2 3.239711 3.239712 -0.479423 -0.000001
49 Cu 1 5.412982 5.412981 0.174037 0.000001
50 Cu 1 5.412328 5.412328 0.175344 0.000000
51 O 2 3.241581 3.241583 -0.483164 -0.000001
52 Cu 1 5.291780 5.291781 0.416440 -0.000001
53 Cu 1 5.385739 5.385739 0.228523 0.000000
54 Cu 1 5.388924 5.388924 0.222152 -0.000000
55 Cu 1 5.387995 5.387995 0.224010 -0.000000
56 O 2 3.235137 3.235137 -0.470274 0.000000
57 Cu 1 5.374967 5.374966 0.250067 0.000001
58 O 2 3.239400 3.239401 -0.478801 -0.000000
59 O 2 3.237395 3.237395 -0.474790 -0.000000
60 Cu 1 5.413679 5.413679 0.172642 0.000000
61 Cu 1 5.413413 5.413413 0.173174 0.000000
62 Cu 1 5.412556 5.412556 0.174888 0.000000
63 O 2 3.241658 3.241658 -0.483316 -0.000001
64 Cu 1 5.380380 5.380379 0.239241 0.000001
65 O 2 3.240272 3.240273 -0.480545 -0.000000
66 O 2 3.232873 3.232873 -0.465746 -0.000000
67 Cu 1 5.413175 5.413174 0.173651 0.000001
68 Cu 1 5.290945 5.290945 0.418110 -0.000000
69 Cu 1 5.388255 5.388255 0.223490 0.000000
70 Cu 1 5.397339 5.397338 0.205323 0.000000
71 Cu 1 5.391506 5.391506 0.216989 0.000000
72 O 2 3.232914 3.232915 -0.465829 -0.000000
73 Cu 1 5.389873 5.389873 0.220253 0.000000
74 Cu 1 5.371806 5.371805 0.256388 0.000001
75 O 2 3.239359 3.239359 -0.478718 -0.000000
76 O 2 3.233351 3.233351 -0.466703 -0.000000
77 Cu 1 5.376010 5.376010 0.247980 0.000000
78 O 2 3.239436 3.239436 -0.478873 0.000000
79 O 2 3.231281 3.231281 -0.462562 -0.000000
80 Cu 1 5.388110 5.388110 0.223780 -0.000000
81 O 2 3.231669 3.231669 -0.463338 -0.000000
82 Cu 1 5.386643 5.386643 0.226714 -0.000000
83 Cu 1 5.378833 5.378833 0.242334 0.000000
84 O 2 3.239850 3.239850 -0.479701 0.000000
85 Cu 1 5.292002 5.292003 0.415995 -0.000001
86 Cu 1 5.395394 5.395394 0.209212 -0.000000
87 Cu 1 5.388257 5.388257 0.223487 -0.000000
88 O 2 3.233049 3.233049 -0.466097 0.000000
89 Cu 1 5.413388 5.413387 0.173225 0.000001
90 Cu 1 5.412442 5.412442 0.175116 0.000001
91 Cu 1 5.412565 5.412564 0.174871 0.000001
92 O 2 3.241677 3.241679 -0.483356 -0.000002
93 Cu 1 5.413312 5.413311 0.173377 0.000001
94 Cu 1 5.412445 5.412444 0.175111 0.000001
95 O 2 3.241743 3.241744 -0.483487 -0.000001
96 Cu 1 5.413738 5.413738 0.172524 0.000000
97 Cu 1 5.413456 5.413455 0.173089 0.000001
98 Cu 1 5.413168 5.413168 0.173664 0.000000
99 O 2 3.241600 3.241601 -0.483200 -0.000001
100 Cu 1 5.292118 5.292118 0.415764 -0.000000
101 Cu 1 5.388284 5.388284 0.223432 -0.000000
102 Cu 1 5.389563 5.389563 0.220875 0.000000
103 O 2 3.233874 3.233874 -0.467748 0.000000
104 Cu 1 5.413139 5.413138 0.173724 0.000001
105 Cu 1 5.290914 5.290915 0.418171 -0.000001
106 Cu 1 5.398869 5.398869 0.202261 0.000000
107 Cu 1 5.389633 5.389632 0.220735 0.000001
108 O 2 3.234062 3.234062 -0.468124 0.000000
109 Cu 1 5.363616 5.363615 0.272769 0.000000
110 Cu 1 5.393119 5.393119 0.213761 -0.000000
111 Cu 1 5.369467 5.369466 0.261067 0.000000
112 O 2 3.231779 3.231779 -0.463558 -0.000000
113 Cu 1 5.393121 5.393121 0.213758 0.000000
114 Cu 1 5.407253 5.407253 0.185494 0.000000
115 Cu 1 5.383167 5.383167 0.233666 -0.000000
116 Cu 1 5.407418 5.407417 0.185164 0.000001
117 O 2 3.246521 3.246522 -0.493044 -0.000001
118 Cu 1 5.310303 5.310304 0.379393 -0.000001
119 O 2 3.237026 3.237026 -0.474052 0.000000
120 Cu 1 5.375847 5.375847 0.248306 -0.000000
121 Cu 1 5.318195 5.318196 0.363609 -0.000002
122 O 2 3.230051 3.230051 -0.460103 0.000000
123 Cu 1 5.386507 5.386507 0.226987 0.000000
124 Cu 1 5.389487 5.389487 0.221026 0.000000
125 Cu 1 5.395737 5.395737 0.208526 0.000000
126 O 2 3.228871 3.228872 -0.457742 -0.000001
127 Cu 1 5.385729 5.385729 0.228542 0.000001
128 Cu 1 5.396627 5.396626 0.206748 0.000001
129 Cu 1 5.393091 5.393091 0.213818 0.000000
130 O 2 3.247588 3.247589 -0.495177 -0.000001
131 Cu 1 5.365359 5.365359 0.269283 -0.000000
132 Cu 1 5.370088 5.370087 0.259825 0.000001
133 Cu 1 5.382557 5.382556 0.234887 0.000000
134 O 2 3.233264 3.233265 -0.466529 -0.000000
135 Cu 1 5.395956 5.395956 0.208088 0.000000
136 Cu 1 5.397824 5.397823 0.204353 0.000001
137 Cu 1 5.396748 5.396747 0.206505 0.000000
138 Cu 1 5.405675 5.405674 0.188651 0.000001
139 O 2 3.249565 3.249566 -0.499131 -0.000001
140 Cu 1 5.303631 5.303632 0.392737 -0.000001
141 O 2 3.230789 3.230789 -0.461578 -0.000000
142 Cu 1 5.402075 5.402075 0.195850 0.000001
143 Cu 1 5.399252 5.399252 0.201496 0.000001
144 Cu 1 5.367120 5.367119 0.265761 0.000000
145 Cu 1 5.404553 5.404552 0.190895 0.000000
146 O 2 3.248333 3.248333 -0.496665 -0.000000
147 Cu 1 5.336814 5.336816 0.326370 -0.000002
148 O 2 3.235910 3.235910 -0.471820 0.000001
149 O 2 3.239576 3.239576 -0.479152 0.000000
150 Cu 1 5.358307 5.358306 0.283387 0.000000
151 Cu 1 5.383879 5.383879 0.232242 0.000000
152 Cu 1 5.376810 5.376810 0.246380 0.000000
153 O 2 3.231433 3.231434 -0.462867 -0.000000
154 Cu 1 5.316237 5.316239 0.367524 -0.000001
155 O 2 3.236224 3.236223 -0.472447 0.000000
156 O 2 3.241968 3.241969 -0.483938 -0.000001
157 Cu 1 5.371036 5.371036 0.257928 -0.000000
158 Cu 1 5.392460 5.392460 0.215079 -0.000000
159 Cu 1 5.382021 5.382021 0.235958 -0.000000
160 Cu 1 5.387591 5.387590 0.224819 0.000000
161 O 2 3.229083 3.229083 -0.458166 -0.000000
162 Cu 1 5.383470 5.383469 0.233061 0.000001
163 Cu 1 5.388648 5.388647 0.222705 0.000000
164 Cu 1 5.398040 5.398039 0.203921 0.000001
165 O 2 3.249536 3.249537 -0.499074 -0.000001
166 Cu 1 5.362061 5.362061 0.275878 0.000000
167 Cu 1 5.393329 5.393329 0.213341 0.000000
168 Cu 1 5.375521 5.375521 0.248958 0.000000
169 O 2 3.227630 3.227631 -0.455261 -0.000000
170 Cu 1 5.391472 5.391472 0.217056 0.000000
171 Cu 1 5.394915 5.394915 0.210169 0.000000
172 Cu 1 5.395696 5.395696 0.208608 0.000001
173 Cu 1 5.392610 5.392609 0.214781 0.000001
174 O 2 3.247666 3.247667 -0.495333 -0.000001
175 Cu 1 5.304473 5.304474 0.391052 -0.000001
176 O 2 3.230583 3.230583 -0.461166 -0.000000
177 O 2 3.237908 3.237909 -0.475817 -0.000001
178 Cu 1 5.314056 5.314057 0.371887 -0.000001
179 O 2 3.236441 3.236441 -0.472882 -0.000000
180 O 2 3.242790 3.242790 -0.485580 -0.000001
181 Cu 1 5.379050 5.379050 0.241901 0.000000
182 O 2 3.234138 3.234139 -0.468277 -0.000000
183 Cu 1 5.391965 5.391965 0.216070 0.000000
184 Cu 1 5.403650 5.403649 0.192701 0.000001
185 Cu 1 5.383975 5.383975 0.232050 0.000000
186 Cu 1 5.398425 5.398424 0.203152 0.000001
187 O 2 3.248087 3.248088 -0.496176 -0.000001
188 O 2 3.238889 3.238889 -0.477779 -0.000000
189 Cu 1 5.380786 5.380786 0.238427 -0.000000
190 Cu 1 5.309377 5.309378 0.381245 -0.000001
191 O 2 3.233289 3.233289 -0.466578 0.000000
192 Cu 1 5.378919 5.378918 0.242163 0.000000
193 O 2 3.233403 3.233403 -0.466807 -0.000000
194 Cu 1 5.394012 5.394012 0.211975 0.000000
195 Cu 1 5.388809 5.388809 0.222382 0.000000
196 Cu 1 5.398988 5.398987 0.202026 0.000001
197 O 2 3.250614 3.250615 -0.501229 -0.000001
198 Cu 1 5.395823 5.395823 0.208353 -0.000000
199 Cu 1 5.380792 5.380791 0.238417 0.000000
200 Cu 1 5.372395 5.372395 0.255211 0.000000
201 Cu 1 5.412567 5.412565 0.174868 0.000001
202 O 2 3.247402 3.247403 -0.494805 -0.000001
203 Cu 1 5.321053 5.321053 0.357894 -0.000001
204 O 2 3.226411 3.226411 -0.452821 0.000000
205 O 2 3.237173 3.237174 -0.474346 -0.000001
206 Cu 1 5.359424 5.359424 0.281152 0.000000
207 O 2 3.229472 3.229472 -0.458944 0.000000
208 Cu 1 5.375954 5.375954 0.248093 -0.000000
209 Cu 1 5.386735 5.386735 0.226531 0.000000
210 Cu 1 5.383440 5.383440 0.233120 0.000000
211 Cu 1 5.393022 5.393021 0.213957 0.000000
212 Cu 1 5.381234 5.381234 0.237533 0.000000
213 Cu 1 5.371798 5.371798 0.256404 -0.000000
214 O 2 3.238175 3.238177 -0.476352 -0.000002
215 O 2 3.236592 3.236593 -0.473186 -0.000001
216 O 2 3.241598 3.241598 -0.483196 -0.000000
# Total charge and spin 1008.000000 1008.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.697 5.697 0.000 -0.393
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.628 2.628 -0.000 0.744
4 Cu 1 11.000 5.714 5.714 0.000 -0.428
5 Cu 1 11.000 5.714 5.714 0.000 -0.427
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.004
9 Cu 1 11.000 5.691 5.691 0.000 -0.381
10 Cu 1 11.000 5.688 5.688 0.000 -0.376
11 Cu 1 11.000 5.691 5.691 0.000 -0.383
12 O 2 6.000 2.621 2.621 -0.000 0.759
13 Cu 1 11.000 5.714 5.714 0.000 -0.427
14 Cu 1 11.000 5.714 5.714 0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.427
19 O 2 6.000 2.735 2.735 -0.000 0.530
20 Cu 1 11.000 5.499 5.499 -0.000 0.003
21 Cu 1 11.000 5.688 5.688 0.000 -0.376
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.689 5.689 0.000 -0.378
24 O 2 6.000 2.621 2.621 -0.000 0.759
25 Cu 1 11.000 5.688 5.688 0.000 -0.377
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.629 2.629 -0.000 0.742
28 Cu 1 11.000 5.498 5.498 -0.000 0.004
29 Cu 1 11.000 5.691 5.691 0.000 -0.381
30 Cu 1 11.000 5.688 5.688 0.000 -0.377
31 Cu 1 11.000 5.690 5.690 0.000 -0.381
32 O 2 6.000 2.621 2.621 0.000 0.759
33 Cu 1 11.000 5.684 5.684 0.000 -0.369
34 O 2 6.000 2.620 2.620 -0.000 0.760
35 O 2 6.000 2.627 2.627 -0.000 0.747
36 Cu 1 11.000 5.714 5.714 0.000 -0.428
37 O 2 6.000 2.627 2.627 -0.000 0.747
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.713 5.713 0.000 -0.427
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.498 5.498 0.000 0.004
43 Cu 1 11.000 5.691 5.691 0.000 -0.382
44 Cu 1 11.000 5.689 5.689 0.000 -0.378
45 Cu 1 11.000 5.690 5.690 0.000 -0.380
46 O 2 6.000 2.621 2.621 0.000 0.758
47 Cu 1 11.000 5.694 5.694 0.000 -0.388
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.427
50 Cu 1 11.000 5.714 5.714 0.000 -0.427
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.498 5.498 -0.000 0.004
53 Cu 1 11.000 5.690 5.690 0.000 -0.381
54 Cu 1 11.000 5.689 5.689 0.000 -0.377
55 Cu 1 11.000 5.691 5.691 0.000 -0.381
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.690 5.690 0.000 -0.380
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.629 2.629 -0.000 0.741
60 Cu 1 11.000 5.714 5.714 0.000 -0.428
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.427
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.695 5.695 0.000 -0.389
65 O 2 6.000 2.620 2.620 -0.000 0.759
66 O 2 6.000 2.627 2.627 -0.000 0.746
67 Cu 1 11.000 5.714 5.714 0.000 -0.427
68 Cu 1 11.000 5.498 5.498 -0.000 0.005
69 Cu 1 11.000 5.690 5.690 0.000 -0.381
70 Cu 1 11.000 5.689 5.689 0.000 -0.379
71 Cu 1 11.000 5.691 5.691 0.000 -0.381
72 O 2 6.000 2.621 2.621 -0.000 0.758
73 Cu 1 11.000 5.689 5.689 0.000 -0.378
74 Cu 1 11.000 5.691 5.691 0.000 -0.383
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.628 2.628 -0.000 0.744
77 Cu 1 11.000 5.690 5.690 0.000 -0.381
78 O 2 6.000 2.620 2.620 -0.000 0.760
79 O 2 6.000 2.624 2.624 -0.000 0.752
80 Cu 1 11.000 5.689 5.689 0.000 -0.377
81 O 2 6.000 2.627 2.627 -0.000 0.746
82 Cu 1 11.000 5.692 5.692 0.000 -0.383
83 Cu 1 11.000 5.687 5.687 0.000 -0.374
84 O 2 6.000 2.620 2.620 -0.000 0.759
85 Cu 1 11.000 5.498 5.498 0.000 0.004
86 Cu 1 11.000 5.688 5.688 0.000 -0.377
87 Cu 1 11.000 5.691 5.691 0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.759
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.713 5.713 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.713 5.713 0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.428
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.499 5.499 -0.000 0.003
101 Cu 1 11.000 5.690 5.690 0.000 -0.379
102 Cu 1 11.000 5.690 5.690 0.000 -0.379
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.498 5.498 -0.000 0.005
106 Cu 1 11.000 5.689 5.689 0.000 -0.378
107 Cu 1 11.000 5.691 5.691 0.000 -0.383
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.638 5.638 0.000 -0.275
110 Cu 1 11.000 5.666 5.666 0.000 -0.333
111 Cu 1 11.000 5.649 5.649 0.000 -0.298
112 O 2 6.000 2.660 2.660 -0.000 0.681
113 Cu 1 11.000 5.661 5.661 0.000 -0.321
114 Cu 1 11.000 5.688 5.688 0.000 -0.377
115 Cu 1 11.000 5.679 5.679 0.000 -0.358
116 Cu 1 11.000 5.695 5.695 0.000 -0.389
117 O 2 6.000 2.624 2.624 -0.000 0.753
118 Cu 1 11.000 5.573 5.573 0.000 -0.146
119 O 2 6.000 2.673 2.673 -0.000 0.653
120 Cu 1 11.000 5.692 5.692 0.000 -0.385
121 Cu 1 11.000 5.601 5.601 0.000 -0.201
122 O 2 6.000 2.688 2.688 -0.000 0.625
123 Cu 1 11.000 5.656 5.656 0.000 -0.312
124 Cu 1 11.000 5.670 5.670 0.000 -0.339
125 Cu 1 11.000 5.678 5.678 0.000 -0.357
126 O 2 6.000 2.649 2.649 -0.000 0.703
127 Cu 1 11.000 5.661 5.661 0.000 -0.322
128 Cu 1 11.000 5.675 5.675 0.000 -0.350
129 Cu 1 11.000 5.689 5.689 0.000 -0.379
130 O 2 6.000 2.636 2.636 -0.000 0.727
131 Cu 1 11.000 5.637 5.637 0.000 -0.274
132 Cu 1 11.000 5.662 5.662 0.000 -0.323
133 Cu 1 11.000 5.660 5.660 0.000 -0.321
134 O 2 6.000 2.662 2.662 -0.000 0.675
135 Cu 1 11.000 5.663 5.663 0.000 -0.326
136 Cu 1 11.000 5.680 5.680 0.000 -0.360
137 Cu 1 11.000 5.697 5.697 0.000 -0.394
138 Cu 1 11.000 5.696 5.696 0.000 -0.392
139 O 2 6.000 2.641 2.641 -0.000 0.717
140 Cu 1 11.000 5.558 5.558 0.000 -0.116
141 O 2 6.000 2.660 2.660 -0.000 0.680
142 Cu 1 11.000 5.672 5.672 -0.000 -0.344
143 Cu 1 11.000 5.683 5.683 -0.000 -0.365
144 Cu 1 11.000 5.676 5.676 0.000 -0.353
145 Cu 1 11.000 5.694 5.694 -0.000 -0.388
146 O 2 6.000 2.668 2.668 0.000 0.665
147 Cu 1 11.000 5.625 5.625 -0.000 -0.249
148 O 2 6.000 2.698 2.698 0.000 0.603
149 O 2 6.000 2.763 2.763 0.000 0.475
150 Cu 1 11.000 5.631 5.631 0.000 -0.262
151 Cu 1 11.000 5.661 5.661 0.000 -0.323
152 Cu 1 11.000 5.650 5.650 0.000 -0.301
153 O 2 6.000 2.662 2.662 -0.000 0.676
154 Cu 1 11.000 5.592 5.592 0.000 -0.184
155 O 2 6.000 2.678 2.678 -0.000 0.643
156 O 2 6.000 2.756 2.756 -0.000 0.487
157 Cu 1 11.000 5.675 5.675 0.000 -0.349
158 Cu 1 11.000 5.672 5.672 0.000 -0.345
159 Cu 1 11.000 5.664 5.664 0.000 -0.328
160 Cu 1 11.000 5.672 5.672 0.000 -0.343
161 O 2 6.000 2.644 2.644 -0.000 0.713
162 Cu 1 11.000 5.661 5.661 0.000 -0.323
163 Cu 1 11.000 5.680 5.680 0.000 -0.360
164 Cu 1 11.000 5.695 5.695 0.000 -0.390
165 O 2 6.000 2.637 2.637 -0.000 0.727
166 Cu 1 11.000 5.638 5.638 0.000 -0.276
167 Cu 1 11.000 5.668 5.668 0.000 -0.336
168 Cu 1 11.000 5.651 5.651 0.000 -0.301
169 O 2 6.000 2.643 2.643 -0.000 0.714
170 Cu 1 11.000 5.662 5.662 0.000 -0.323
171 Cu 1 11.000 5.679 5.679 0.000 -0.358
172 Cu 1 11.000 5.698 5.698 0.000 -0.397
173 Cu 1 11.000 5.673 5.673 0.000 -0.345
174 O 2 6.000 2.625 2.625 -0.000 0.750
175 Cu 1 11.000 5.577 5.577 0.000 -0.155
176 O 2 6.000 2.672 2.672 -0.000 0.656
177 O 2 6.000 2.754 2.754 -0.000 0.492
178 Cu 1 11.000 5.578 5.578 0.000 -0.155
179 O 2 6.000 2.650 2.650 -0.000 0.700
180 O 2 6.000 2.741 2.741 -0.000 0.519
181 Cu 1 11.000 5.647 5.647 0.000 -0.295
182 O 2 6.000 2.657 2.657 -0.000 0.685
183 Cu 1 11.000 5.662 5.662 0.000 -0.323
184 Cu 1 11.000 5.675 5.675 0.000 -0.351
185 Cu 1 11.000 5.686 5.686 0.000 -0.372
186 Cu 1 11.000 5.697 5.697 -0.000 -0.394
187 O 2 6.000 2.633 2.633 -0.000 0.734
188 O 2 6.000 2.760 2.760 0.000 0.479
189 Cu 1 11.000 5.683 5.683 0.000 -0.366
190 Cu 1 11.000 5.583 5.583 -0.000 -0.167
191 O 2 6.000 2.669 2.669 -0.000 0.662
192 Cu 1 11.000 5.655 5.655 0.000 -0.311
193 O 2 6.000 2.652 2.652 -0.000 0.696
194 Cu 1 11.000 5.665 5.665 0.000 -0.329
195 Cu 1 11.000 5.681 5.681 0.000 -0.362
196 Cu 1 11.000 5.693 5.693 0.000 -0.386
197 O 2 6.000 2.635 2.635 -0.000 0.730
198 Cu 1 11.000 5.665 5.665 0.000 -0.329
199 Cu 1 11.000 5.656 5.656 0.000 -0.311
200 Cu 1 11.000 5.656 5.656 0.000 -0.311
201 Cu 1 11.000 5.705 5.705 0.000 -0.411
202 O 2 6.000 2.648 2.648 -0.000 0.704
203 Cu 1 11.000 5.591 5.591 0.000 -0.181
204 O 2 6.000 2.680 2.680 -0.000 0.640
205 O 2 6.000 2.749 2.749 -0.000 0.502
206 Cu 1 11.000 5.634 5.634 0.000 -0.268
207 O 2 6.000 2.653 2.653 -0.000 0.694
208 Cu 1 11.000 5.650 5.650 0.000 -0.299
209 Cu 1 11.000 5.658 5.658 0.000 -0.316
210 Cu 1 11.000 5.673 5.673 0.000 -0.346
211 Cu 1 11.000 5.674 5.674 0.000 -0.347
212 Cu 1 11.000 5.673 5.673 0.000 -0.346
213 Cu 1 11.000 5.650 5.650 0.000 -0.300
214 O 2 6.000 2.765 2.765 -0.000 0.470
215 O 2 6.000 2.756 2.756 -0.000 0.488
216 O 2 6.000 2.763 2.763 -0.000 0.474
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.723
30 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.723
113 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.727
128 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.719
136 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.725
140 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.725
147 2 0.012 0.012 0.011 0.011 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.721
150 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.945 4.728
163 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.717
171 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.726
184 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.719
190 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.725
195 2 0.012 0.012 0.011 0.011 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.725
203 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.720
212 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.945 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.723
30 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.724
54 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.724
106 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.945 0.945 0.945 4.723
113 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.730
116 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.945 0.945 4.727
128 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.719
136 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.725
140 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.724
142 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.725
147 2 0.012 0.012 0.011 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.721
150 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.725
154 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.724
162 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.945 4.728
163 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.731
164 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.943 0.943 0.943 0.943 0.943 4.717
171 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.726
184 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.719
190 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.725
195 2 0.012 0.012 0.011 0.011 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.723
199 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.725
203 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.720
212 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.405342994866260
-------- Informations at step = 25 ------------
Optimization Method = BFGS
Total Energy = -8065.4053429949
Real energy change = -0.0016351567
Predicted change in energy = -0.0070985586
Scaling factor = 0.6901230236
Step size = 0.1153386208
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 409.834
Convergence check :
Max. step size = 0.1153386208
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0183070892
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0134800185
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0023291227
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 26
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.7 0.03395606 -8065.3188664290 -8.07E+03
2 Broy./Diag. 0.10E+00 10.5 0.00408598 -8063.6275306385 1.69E+00
3 Broy./Diag. 0.10E+00 10.5 0.01457833 -8064.4574366542 -8.30E-01
4 Broy./Diag. 0.10E+00 10.8 0.00168842 -8065.6202744249 -1.16E+00
5 Broy./Diag. 0.10E+00 10.8 0.00334871 -8065.5742532821 4.60E-02
6 Broy./Diag. 0.10E+00 10.7 0.00098615 -8065.5383400880 3.59E-02
7 Broy./Diag. 0.10E+00 10.7 0.00126971 -8065.4385873118 9.98E-02
8 Broy./Diag. 0.10E+00 10.6 0.00068572 -8065.3762897309 6.23E-02
9 Broy./Diag. 0.10E+00 10.7 0.00047620 -8065.3877755316 -1.15E-02
10 Broy./Diag. 0.10E+00 11.3 0.00042313 -8065.4067883894 -1.90E-02
11 Broy./Diag. 0.10E+00 11.3 0.00012447 -8065.4199676483 -1.32E-02
12 Broy./Diag. 0.10E+00 11.0 0.00013139 -8065.4194527672 5.15E-04
13 Broy./Diag. 0.10E+00 11.4 0.00002702 -8065.4045814383 1.49E-02
14 Broy./Diag. 0.10E+00 11.3 0.00010313 -8065.4043626721 2.19E-04
15 Broy./Diag. 0.10E+00 11.5 0.00000944 -8065.4064155073 -2.05E-03
16 Broy./Diag. 0.10E+00 11.2 0.00005855 -8065.4057294907 6.86E-04
17 Broy./Diag. 0.10E+00 11.4 0.00001153 -8065.4021805770 3.55E-03
18 Broy./Diag. 0.10E+00 11.5 0.00004253 -8065.4010202814 1.16E-03
19 Broy./Diag. 0.10E+00 11.7 0.00002124 -8065.4000392546 9.81E-04
20 Broy./Diag. 0.10E+00 11.1 0.00002221 -8065.4012935323 -1.25E-03
21 Broy./Diag. 0.10E+00 11.4 0.00001171 -8065.4014944594 -2.01E-04
22 Broy./Diag. 0.10E+00 11.3 0.00000665 -8065.4004463609 1.05E-03
23 Broy./Diag. 0.10E+00 11.6 0.00001143 -8065.3997084179 7.38E-04
24 Broy./Diag. 0.10E+00 11.6 0.00000277 -8065.3992779849 4.30E-04
25 Broy./Diag. 0.10E+00 11.3 0.00000807 -8065.3998110620 -5.33E-04
26 Broy./Diag. 0.10E+00 11.8 0.00000112 -8065.4007423160 -9.31E-04
27 Broy./Diag. 0.10E+00 11.8 0.00000597 -8065.4007190226 2.33E-05
28 Broy./Diag. 0.10E+00 11.9 0.00000165 -8065.4005028217 2.16E-04
29 Broy./Diag. 0.10E+00 11.6 0.00000206 -8065.4002803810 2.22E-04
30 Broy./Diag. 0.10E+00 12.1 0.00000145 -8065.4001439468 1.36E-04
31 Broy./Diag. 0.10E+00 11.5 0.00000269 -8065.4003293389 -1.85E-04
32 Broy./Diag. 0.10E+00 12.1 0.00000203 -8065.4005047093 -1.75E-04
33 Broy./Diag. 0.10E+00 11.8 0.00000118 -8065.4005883366 -8.36E-05
34 Broy./Diag. 0.10E+00 12.8 0.00000111 -8065.4005849146 3.42E-06
35 Broy./Diag. 0.10E+00 12.1 0.00000030 -8065.4005249811 5.99E-05
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -2015.9997265539 0.0002734461
Core density on regular grids: 2015.9999819698 -0.0000180302
Total charge density on r-space grids: 0.0002554160
Total charge density g-space grids: 0.0002554160
Overlap energy of the core charge distribution: 0.00001437662366
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4020.96999262227519
Hartree energy: 1542.78720799139774
Exchange-correlation energy: -1374.99099511613622
Dispersion energy: -1.55916198666904
DFT+U energy: 11.27866996659397
Total energy: -8065.40052498110526
Integrated absolute spin density : 0.0001587927
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.380151 5.380152 0.239697 -0.000001
2 O 2 3.239379 3.239379 -0.478758 0.000000
3 O 2 3.232956 3.232956 -0.465912 -0.000000
4 Cu 1 5.414127 5.414127 0.171746 -0.000000
5 Cu 1 5.412484 5.412484 0.175032 -0.000000
6 Cu 1 5.412988 5.412989 0.174023 -0.000000
7 O 2 3.241597 3.241596 -0.483193 0.000000
8 Cu 1 5.291860 5.291859 0.416281 0.000001
9 Cu 1 5.384767 5.384767 0.230465 0.000000
10 Cu 1 5.396733 5.396732 0.206535 0.000000
11 Cu 1 5.387525 5.387525 0.224949 0.000000
12 O 2 3.234661 3.234661 -0.469322 -0.000000
13 Cu 1 5.412915 5.412915 0.174171 -0.000000
14 Cu 1 5.412485 5.412485 0.175031 -0.000000
15 O 2 3.241701 3.241700 -0.483401 0.000000
16 Cu 1 5.413237 5.413237 0.173525 -0.000000
17 Cu 1 5.413119 5.413119 0.173763 -0.000000
18 Cu 1 5.412511 5.412511 0.174978 -0.000000
19 O 2 3.241801 3.241800 -0.483601 0.000000
20 Cu 1 5.292555 5.292555 0.414890 0.000000
21 Cu 1 5.388821 5.388821 0.222358 0.000000
22 Cu 1 5.386496 5.386496 0.227008 0.000000
23 Cu 1 5.390373 5.390373 0.219254 -0.000000
24 O 2 3.232641 3.232641 -0.465281 -0.000000
25 Cu 1 5.372628 5.372629 0.254743 -0.000001
26 O 2 3.239048 3.239047 -0.478095 0.000000
27 O 2 3.236163 3.236163 -0.472326 -0.000000
28 Cu 1 5.291480 5.291480 0.417040 0.000001
29 Cu 1 5.387985 5.387985 0.224030 0.000000
30 Cu 1 5.398219 5.398219 0.203561 -0.000000
31 Cu 1 5.389707 5.389707 0.220587 0.000000
32 O 2 3.233179 3.233179 -0.466359 -0.000000
33 Cu 1 5.378515 5.378516 0.242970 -0.000001
34 O 2 3.239186 3.239186 -0.478372 0.000000
35 O 2 3.230681 3.230681 -0.461363 -0.000000
36 Cu 1 5.412728 5.412728 0.174544 -0.000000
37 O 2 3.230769 3.230769 -0.461538 -0.000000
38 Cu 1 5.413942 5.413942 0.172117 -0.000000
39 Cu 1 5.413633 5.413633 0.172734 0.000000
40 Cu 1 5.412806 5.412806 0.174389 0.000000
41 O 2 3.241568 3.241568 -0.483137 -0.000000
42 Cu 1 5.291582 5.291581 0.416837 0.000000
43 Cu 1 5.388986 5.388985 0.222029 0.000000
44 Cu 1 5.393041 5.393041 0.213918 0.000000
45 Cu 1 5.390996 5.390996 0.218008 -0.000000
46 O 2 3.233251 3.233251 -0.466503 -0.000000
47 Cu 1 5.379604 5.379605 0.240790 -0.000001
48 O 2 3.239692 3.239692 -0.479384 0.000000
49 Cu 1 5.413001 5.413001 0.173999 -0.000000
50 Cu 1 5.412302 5.412302 0.175397 -0.000000
51 O 2 3.241576 3.241576 -0.483153 -0.000000
52 Cu 1 5.291867 5.291866 0.416267 0.000001
53 Cu 1 5.385691 5.385691 0.228619 0.000000
54 Cu 1 5.388898 5.388898 0.222204 0.000000
55 Cu 1 5.387999 5.387999 0.224001 0.000000
56 O 2 3.234957 3.234957 -0.469914 -0.000001
57 Cu 1 5.376283 5.376283 0.247434 -0.000000
58 O 2 3.239485 3.239485 -0.478970 0.000000
59 O 2 3.237317 3.237317 -0.474634 -0.000000
60 Cu 1 5.413828 5.413828 0.172344 0.000000
61 Cu 1 5.413477 5.413477 0.173045 0.000000
62 Cu 1 5.412759 5.412759 0.174482 0.000000
63 O 2 3.241610 3.241610 -0.483220 -0.000000
64 Cu 1 5.382645 5.382646 0.234709 -0.000001
65 O 2 3.240432 3.240432 -0.480864 0.000000
66 O 2 3.232884 3.232884 -0.465768 0.000000
67 Cu 1 5.413278 5.413278 0.173444 -0.000000
68 Cu 1 5.290810 5.290810 0.418380 0.000000
69 Cu 1 5.388975 5.388976 0.222049 -0.000000
70 Cu 1 5.398599 5.398599 0.202802 -0.000000
71 Cu 1 5.392186 5.392186 0.215628 -0.000000
72 O 2 3.232364 3.232364 -0.464728 0.000000
73 Cu 1 5.390120 5.390120 0.219759 -0.000000
74 Cu 1 5.372204 5.372205 0.255591 -0.000001
75 O 2 3.239303 3.239303 -0.478607 0.000000
76 O 2 3.233073 3.233073 -0.466146 -0.000000
77 Cu 1 5.376697 5.376698 0.246605 -0.000000
78 O 2 3.239444 3.239445 -0.478889 -0.000000
79 O 2 3.231528 3.231528 -0.463055 -0.000000
80 Cu 1 5.388632 5.388632 0.222736 0.000000
81 O 2 3.230811 3.230811 -0.461623 -0.000000
82 Cu 1 5.386674 5.386673 0.226653 0.000000
83 Cu 1 5.379909 5.379910 0.240181 -0.000000
84 O 2 3.239805 3.239804 -0.479609 0.000000
85 Cu 1 5.292093 5.292092 0.415815 0.000000
86 Cu 1 5.395931 5.395931 0.208138 0.000000
87 Cu 1 5.388626 5.388626 0.222749 -0.000000
88 O 2 3.232778 3.232778 -0.465557 -0.000000
89 Cu 1 5.413491 5.413491 0.173019 -0.000000
90 Cu 1 5.412497 5.412497 0.175007 -0.000000
91 Cu 1 5.412603 5.412603 0.174794 -0.000000
92 O 2 3.241653 3.241652 -0.483305 0.000000
93 Cu 1 5.413358 5.413358 0.173284 -0.000000
94 Cu 1 5.412440 5.412440 0.175120 -0.000000
95 O 2 3.241723 3.241723 -0.483446 0.000000
96 Cu 1 5.413829 5.413829 0.172343 -0.000000
97 Cu 1 5.413490 5.413491 0.173019 -0.000000
98 Cu 1 5.413263 5.413263 0.173473 -0.000000
99 O 2 3.241593 3.241593 -0.483187 -0.000000
100 Cu 1 5.292114 5.292114 0.415772 0.000000
101 Cu 1 5.388389 5.388389 0.223222 0.000000
102 Cu 1 5.389922 5.389922 0.220157 -0.000000
103 O 2 3.233778 3.233778 -0.467556 -0.000000
104 Cu 1 5.413174 5.413174 0.173651 -0.000000
105 Cu 1 5.290880 5.290880 0.418240 0.000001
106 Cu 1 5.399884 5.399884 0.200232 0.000000
107 Cu 1 5.389909 5.389909 0.220181 -0.000000
108 O 2 3.233848 3.233848 -0.467697 -0.000000
109 Cu 1 5.362079 5.362079 0.275843 -0.000000
110 Cu 1 5.392800 5.392799 0.214401 0.000000
111 Cu 1 5.366029 5.366030 0.267941 -0.000000
112 O 2 3.231937 3.231936 -0.463873 0.000001
113 Cu 1 5.394331 5.394331 0.211339 0.000000
114 Cu 1 5.408115 5.408115 0.183769 0.000000
115 Cu 1 5.384377 5.384377 0.231247 -0.000000
116 Cu 1 5.408092 5.408092 0.183817 -0.000000
117 O 2 3.246789 3.246789 -0.493579 -0.000000
118 Cu 1 5.311467 5.311466 0.377066 0.000001
119 O 2 3.237003 3.237003 -0.474006 -0.000001
120 Cu 1 5.374828 5.374827 0.250345 0.000000
121 Cu 1 5.322922 5.322921 0.354157 0.000001
122 O 2 3.228825 3.228826 -0.457651 -0.000001
123 Cu 1 5.386199 5.386199 0.227601 0.000000
124 Cu 1 5.389912 5.389912 0.220175 -0.000000
125 Cu 1 5.396214 5.396214 0.207572 -0.000000
126 O 2 3.228947 3.228947 -0.457895 0.000000
127 Cu 1 5.384264 5.384264 0.231471 -0.000000
128 Cu 1 5.395785 5.395786 0.208429 -0.000000
129 Cu 1 5.393950 5.393950 0.212100 -0.000000
130 O 2 3.245794 3.245794 -0.491587 0.000000
131 Cu 1 5.363235 5.363235 0.273531 0.000000
132 Cu 1 5.369408 5.369408 0.261185 -0.000000
133 Cu 1 5.380263 5.380264 0.239473 -0.000000
134 O 2 3.232927 3.232926 -0.465853 0.000001
135 Cu 1 5.396605 5.396605 0.206791 0.000000
136 Cu 1 5.400565 5.400566 0.198869 -0.000001
137 Cu 1 5.396201 5.396201 0.207597 0.000000
138 Cu 1 5.405891 5.405891 0.188218 -0.000000
139 O 2 3.249985 3.249984 -0.499969 0.000000
140 Cu 1 5.304218 5.304218 0.391564 0.000001
141 O 2 3.231947 3.231947 -0.463895 -0.000000
142 Cu 1 5.403042 5.403043 0.193915 -0.000001
143 Cu 1 5.399126 5.399126 0.201747 -0.000000
144 Cu 1 5.366193 5.366193 0.267613 0.000000
145 Cu 1 5.405548 5.405549 0.188903 -0.000001
146 O 2 3.247806 3.247805 -0.495611 0.000001
147 Cu 1 5.348222 5.348220 0.303558 0.000001
148 O 2 3.235957 3.235958 -0.471915 -0.000001
149 O 2 3.239780 3.239780 -0.479560 0.000000
150 Cu 1 5.356027 5.356027 0.287946 -0.000000
151 Cu 1 5.382662 5.382662 0.234675 0.000000
152 Cu 1 5.374434 5.374434 0.251131 0.000000
153 O 2 3.231017 3.231017 -0.462034 -0.000000
154 Cu 1 5.318836 5.318834 0.362330 0.000001
155 O 2 3.235476 3.235477 -0.470953 -0.000001
156 O 2 3.242190 3.242190 -0.484379 0.000000
157 Cu 1 5.369008 5.369008 0.261984 -0.000000
158 Cu 1 5.392890 5.392890 0.214220 0.000000
159 Cu 1 5.381022 5.381023 0.237955 -0.000000
160 Cu 1 5.386806 5.386806 0.226388 -0.000000
161 O 2 3.229431 3.229430 -0.458861 0.000000
162 Cu 1 5.383027 5.383027 0.233946 0.000000
163 Cu 1 5.389103 5.389103 0.221794 0.000000
164 Cu 1 5.397965 5.397965 0.204071 -0.000000
165 O 2 3.247989 3.247989 -0.495979 -0.000000
166 Cu 1 5.357799 5.357799 0.284403 0.000000
167 Cu 1 5.395193 5.395193 0.209615 0.000000
168 Cu 1 5.371103 5.371103 0.257794 0.000000
169 O 2 3.228179 3.228179 -0.456358 0.000000
170 Cu 1 5.392012 5.392012 0.215976 0.000000
171 Cu 1 5.394042 5.394043 0.211915 -0.000000
172 Cu 1 5.396501 5.396501 0.206998 0.000000
173 Cu 1 5.386823 5.386824 0.226353 -0.000000
174 O 2 3.246050 3.246050 -0.492100 -0.000000
175 Cu 1 5.304649 5.304648 0.390703 0.000001
176 O 2 3.230801 3.230801 -0.461603 0.000000
177 O 2 3.237690 3.237690 -0.475380 -0.000000
178 Cu 1 5.316140 5.316139 0.367721 0.000001
179 O 2 3.234652 3.234653 -0.469304 -0.000001
180 O 2 3.242660 3.242660 -0.485321 -0.000000
181 Cu 1 5.377511 5.377512 0.244977 -0.000000
182 O 2 3.234468 3.234467 -0.468935 0.000000
183 Cu 1 5.393239 5.393239 0.213522 0.000000
184 Cu 1 5.403290 5.403291 0.193419 -0.000000
185 Cu 1 5.383443 5.383443 0.233114 -0.000000
186 Cu 1 5.397617 5.397618 0.204765 -0.000000
187 O 2 3.247668 3.247668 -0.495335 -0.000000
188 O 2 3.239375 3.239374 -0.478749 0.000001
189 Cu 1 5.379795 5.379795 0.240410 0.000001
190 Cu 1 5.310782 5.310782 0.378436 0.000001
191 O 2 3.234591 3.234590 -0.469181 0.000000
192 Cu 1 5.378576 5.378576 0.242848 -0.000000
193 O 2 3.233588 3.233588 -0.467177 0.000000
194 Cu 1 5.394066 5.394066 0.211869 0.000000
195 Cu 1 5.388090 5.388090 0.223820 0.000001
196 Cu 1 5.399651 5.399651 0.200699 -0.000000
197 O 2 3.249320 3.249320 -0.498639 -0.000000
198 Cu 1 5.396942 5.396942 0.206115 0.000000
199 Cu 1 5.380094 5.380094 0.239813 -0.000000
200 Cu 1 5.369689 5.369689 0.260621 0.000000
201 Cu 1 5.411017 5.411018 0.177965 -0.000001
202 O 2 3.247297 3.247297 -0.494595 0.000000
203 Cu 1 5.324075 5.324074 0.351851 0.000001
204 O 2 3.224907 3.224908 -0.449815 -0.000000
205 O 2 3.238502 3.238504 -0.477006 -0.000002
206 Cu 1 5.356395 5.356395 0.287209 0.000000
207 O 2 3.229678 3.229678 -0.459357 0.000000
208 Cu 1 5.376749 5.376749 0.246502 0.000000
209 Cu 1 5.386763 5.386763 0.226474 -0.000000
210 Cu 1 5.382869 5.382869 0.234261 0.000000
211 Cu 1 5.392610 5.392610 0.214780 -0.000000
212 Cu 1 5.380263 5.380263 0.239474 -0.000000
213 Cu 1 5.369228 5.369228 0.261544 0.000000
214 O 2 3.238482 3.238479 -0.476961 0.000003
215 O 2 3.236246 3.236246 -0.472492 -0.000001
216 O 2 3.243406 3.243406 -0.486813 -0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.696 5.696 -0.000 -0.393
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.628 2.628 -0.000 0.744
4 Cu 1 11.000 5.714 5.714 0.000 -0.428
5 Cu 1 11.000 5.714 5.714 0.000 -0.427
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.004
9 Cu 1 11.000 5.691 5.691 0.000 -0.381
10 Cu 1 11.000 5.688 5.688 0.000 -0.375
11 Cu 1 11.000 5.691 5.691 0.000 -0.383
12 O 2 6.000 2.621 2.621 -0.000 0.759
13 Cu 1 11.000 5.714 5.714 0.000 -0.427
14 Cu 1 11.000 5.714 5.714 0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.427
19 O 2 6.000 2.735 2.735 -0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.003
21 Cu 1 11.000 5.688 5.688 0.000 -0.376
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.689 5.689 -0.000 -0.378
24 O 2 6.000 2.621 2.621 -0.000 0.759
25 Cu 1 11.000 5.690 5.690 -0.000 -0.379
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.629 2.629 -0.000 0.741
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.691 5.691 0.000 -0.381
30 Cu 1 11.000 5.688 5.688 0.000 -0.376
31 Cu 1 11.000 5.690 5.690 0.000 -0.381
32 O 2 6.000 2.621 2.621 -0.000 0.759
33 Cu 1 11.000 5.684 5.684 -0.000 -0.367
34 O 2 6.000 2.620 2.620 0.000 0.760
35 O 2 6.000 2.627 2.627 -0.000 0.746
36 Cu 1 11.000 5.714 5.714 0.000 -0.428
37 O 2 6.000 2.627 2.627 -0.000 0.745
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.713 5.713 0.000 -0.427
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.498 5.498 0.000 0.004
43 Cu 1 11.000 5.691 5.691 0.000 -0.382
44 Cu 1 11.000 5.689 5.689 0.000 -0.378
45 Cu 1 11.000 5.690 5.690 0.000 -0.380
46 O 2 6.000 2.621 2.621 -0.000 0.759
47 Cu 1 11.000 5.694 5.694 -0.000 -0.388
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.427
50 Cu 1 11.000 5.714 5.714 0.000 -0.427
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.498 5.498 0.000 0.004
53 Cu 1 11.000 5.691 5.691 -0.000 -0.381
54 Cu 1 11.000 5.689 5.689 0.000 -0.378
55 Cu 1 11.000 5.690 5.690 0.000 -0.381
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.692 5.692 -0.000 -0.383
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.629 2.629 -0.000 0.741
60 Cu 1 11.000 5.714 5.714 0.000 -0.428
61 Cu 1 11.000 5.714 5.714 0.000 -0.427
62 Cu 1 11.000 5.714 5.714 0.000 -0.427
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.697 5.697 -0.000 -0.394
65 O 2 6.000 2.620 2.620 0.000 0.759
66 O 2 6.000 2.628 2.628 -0.000 0.744
67 Cu 1 11.000 5.714 5.714 0.000 -0.428
68 Cu 1 11.000 5.497 5.497 0.000 0.005
69 Cu 1 11.000 5.690 5.690 0.000 -0.381
70 Cu 1 11.000 5.689 5.689 0.000 -0.377
71 Cu 1 11.000 5.691 5.691 0.000 -0.381
72 O 2 6.000 2.621 2.621 0.000 0.759
73 Cu 1 11.000 5.689 5.689 -0.000 -0.378
74 Cu 1 11.000 5.692 5.692 -0.000 -0.384
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.628 2.628 -0.000 0.744
77 Cu 1 11.000 5.691 5.691 -0.000 -0.382
78 O 2 6.000 2.620 2.620 0.000 0.760
79 O 2 6.000 2.625 2.625 -0.000 0.750
80 Cu 1 11.000 5.688 5.688 -0.000 -0.377
81 O 2 6.000 2.627 2.627 -0.000 0.746
82 Cu 1 11.000 5.692 5.692 0.000 -0.383
83 Cu 1 11.000 5.687 5.687 -0.000 -0.373
84 O 2 6.000 2.620 2.620 0.000 0.759
85 Cu 1 11.000 5.498 5.498 0.000 0.004
86 Cu 1 11.000 5.688 5.688 0.000 -0.376
87 Cu 1 11.000 5.691 5.691 -0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.713 5.713 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.713 5.713 0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.428
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.499 5.499 0.000 0.003
101 Cu 1 11.000 5.690 5.690 0.000 -0.379
102 Cu 1 11.000 5.690 5.690 -0.000 -0.379
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.498 5.498 0.000 0.005
106 Cu 1 11.000 5.689 5.689 0.000 -0.377
107 Cu 1 11.000 5.692 5.692 0.000 -0.383
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.637 5.637 -0.000 -0.274
110 Cu 1 11.000 5.665 5.665 0.000 -0.330
111 Cu 1 11.000 5.644 5.644 -0.000 -0.288
112 O 2 6.000 2.662 2.662 0.000 0.675
113 Cu 1 11.000 5.661 5.661 0.000 -0.323
114 Cu 1 11.000 5.690 5.690 0.000 -0.380
115 Cu 1 11.000 5.680 5.680 0.000 -0.360
116 Cu 1 11.000 5.696 5.696 0.000 -0.391
117 O 2 6.000 2.625 2.625 -0.000 0.751
118 Cu 1 11.000 5.574 5.574 0.000 -0.149
119 O 2 6.000 2.676 2.676 -0.000 0.648
120 Cu 1 11.000 5.692 5.692 0.000 -0.384
121 Cu 1 11.000 5.607 5.607 0.000 -0.214
122 O 2 6.000 2.687 2.687 -0.000 0.625
123 Cu 1 11.000 5.655 5.655 -0.000 -0.310
124 Cu 1 11.000 5.669 5.669 0.000 -0.339
125 Cu 1 11.000 5.680 5.680 0.000 -0.359
126 O 2 6.000 2.649 2.649 0.000 0.703
127 Cu 1 11.000 5.659 5.659 0.000 -0.319
128 Cu 1 11.000 5.673 5.673 -0.000 -0.345
129 Cu 1 11.000 5.689 5.689 0.000 -0.378
130 O 2 6.000 2.634 2.634 0.000 0.732
131 Cu 1 11.000 5.633 5.633 -0.000 -0.266
132 Cu 1 11.000 5.661 5.661 -0.000 -0.321
133 Cu 1 11.000 5.658 5.658 0.000 -0.316
134 O 2 6.000 2.664 2.664 0.000 0.671
135 Cu 1 11.000 5.662 5.662 0.000 -0.325
136 Cu 1 11.000 5.684 5.684 -0.000 -0.368
137 Cu 1 11.000 5.697 5.697 0.000 -0.394
138 Cu 1 11.000 5.696 5.696 0.000 -0.392
139 O 2 6.000 2.643 2.643 -0.000 0.714
140 Cu 1 11.000 5.558 5.558 0.000 -0.117
141 O 2 6.000 2.662 2.662 -0.000 0.676
142 Cu 1 11.000 5.672 5.672 0.000 -0.344
143 Cu 1 11.000 5.684 5.684 -0.000 -0.367
144 Cu 1 11.000 5.676 5.676 0.000 -0.353
145 Cu 1 11.000 5.695 5.695 -0.000 -0.390
146 O 2 6.000 2.672 2.672 0.000 0.657
147 Cu 1 11.000 5.646 5.646 0.000 -0.292
148 O 2 6.000 2.700 2.700 -0.000 0.599
149 O 2 6.000 2.759 2.759 -0.000 0.481
150 Cu 1 11.000 5.629 5.629 -0.000 -0.258
151 Cu 1 11.000 5.658 5.658 -0.000 -0.315
152 Cu 1 11.000 5.649 5.649 -0.000 -0.298
153 O 2 6.000 2.663 2.663 -0.000 0.675
154 Cu 1 11.000 5.596 5.596 0.000 -0.193
155 O 2 6.000 2.675 2.675 -0.000 0.650
156 O 2 6.000 2.756 2.756 -0.000 0.488
157 Cu 1 11.000 5.674 5.674 0.000 -0.349
158 Cu 1 11.000 5.672 5.672 0.000 -0.344
159 Cu 1 11.000 5.661 5.661 -0.000 -0.323
160 Cu 1 11.000 5.670 5.670 0.000 -0.340
161 O 2 6.000 2.646 2.646 0.000 0.707
162 Cu 1 11.000 5.661 5.661 0.000 -0.323
163 Cu 1 11.000 5.681 5.681 -0.000 -0.363
164 Cu 1 11.000 5.695 5.695 0.000 -0.391
165 O 2 6.000 2.634 2.634 -0.000 0.731
166 Cu 1 11.000 5.636 5.636 -0.000 -0.273
167 Cu 1 11.000 5.669 5.669 0.000 -0.337
168 Cu 1 11.000 5.646 5.646 -0.000 -0.293
169 O 2 6.000 2.646 2.646 0.000 0.709
170 Cu 1 11.000 5.661 5.661 0.000 -0.321
171 Cu 1 11.000 5.679 5.679 0.000 -0.357
172 Cu 1 11.000 5.699 5.699 0.000 -0.398
173 Cu 1 11.000 5.665 5.665 0.000 -0.331
174 O 2 6.000 2.621 2.621 -0.000 0.758
175 Cu 1 11.000 5.578 5.578 0.000 -0.156
176 O 2 6.000 2.675 2.675 0.000 0.650
177 O 2 6.000 2.751 2.751 -0.000 0.498
178 Cu 1 11.000 5.580 5.580 0.000 -0.159
179 O 2 6.000 2.642 2.642 -0.000 0.717
180 O 2 6.000 2.731 2.731 -0.000 0.537
181 Cu 1 11.000 5.644 5.644 -0.000 -0.288
182 O 2 6.000 2.660 2.660 0.000 0.680
183 Cu 1 11.000 5.662 5.662 0.000 -0.324
184 Cu 1 11.000 5.675 5.675 -0.000 -0.351
185 Cu 1 11.000 5.691 5.691 -0.000 -0.382
186 Cu 1 11.000 5.695 5.695 0.000 -0.391
187 O 2 6.000 2.632 2.632 -0.000 0.736
188 O 2 6.000 2.758 2.758 0.000 0.484
189 Cu 1 11.000 5.683 5.683 0.000 -0.366
190 Cu 1 11.000 5.584 5.584 0.000 -0.168
191 O 2 6.000 2.672 2.672 0.000 0.657
192 Cu 1 11.000 5.656 5.656 -0.000 -0.312
193 O 2 6.000 2.653 2.653 0.000 0.694
194 Cu 1 11.000 5.663 5.663 -0.000 -0.327
195 Cu 1 11.000 5.681 5.681 0.000 -0.362
196 Cu 1 11.000 5.694 5.694 0.000 -0.387
197 O 2 6.000 2.632 2.632 0.000 0.737
198 Cu 1 11.000 5.664 5.664 0.000 -0.328
199 Cu 1 11.000 5.653 5.653 -0.000 -0.306
200 Cu 1 11.000 5.652 5.652 0.000 -0.304
201 Cu 1 11.000 5.703 5.703 -0.000 -0.405
202 O 2 6.000 2.651 2.651 -0.000 0.698
203 Cu 1 11.000 5.596 5.596 0.000 -0.191
204 O 2 6.000 2.679 2.679 -0.000 0.642
205 O 2 6.000 2.752 2.752 -0.000 0.496
206 Cu 1 11.000 5.631 5.631 -0.000 -0.262
207 O 2 6.000 2.657 2.657 -0.000 0.686
208 Cu 1 11.000 5.650 5.650 -0.000 -0.299
209 Cu 1 11.000 5.658 5.658 -0.000 -0.315
210 Cu 1 11.000 5.671 5.671 0.000 -0.343
211 Cu 1 11.000 5.673 5.673 0.000 -0.346
212 Cu 1 11.000 5.672 5.672 -0.000 -0.344
213 Cu 1 11.000 5.649 5.649 -0.000 -0.298
214 O 2 6.000 2.762 2.762 0.000 0.476
215 O 2 6.000 2.754 2.754 -0.000 0.492
216 O 2 6.000 2.769 2.769 -0.000 0.463
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.944 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.723
30 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.944 0.945 0.945 4.723
113 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.729
116 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.722
121 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.946 0.945 4.727
128 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.720
136 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.723
147 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.721
150 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.946 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.730
164 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.718
171 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.944 0.944 0.944 0.944 0.944 4.722
172 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.726
173 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.944 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.727
184 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.014 0.013 0.013 0.013 0.014 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.719
190 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.725
203 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.720
212 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.945 0.945 0.945 0.944 4.723
21 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.723
30 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.945 0.945 0.945 0.945 0.945 4.723
70 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.945 0.945 0.945 0.945 0.945 4.723
86 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.721
109 2 0.012 0.012 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.944 0.945 0.945 4.723
113 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.729
116 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.722
121 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.945 0.945 0.945 0.946 0.945 4.727
128 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.720
136 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.945 0.945 0.945 0.945 0.945 4.723
147 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.721
150 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.946 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.730
164 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.945 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.718
171 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.944 0.944 0.944 0.944 0.944 4.722
172 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.726
173 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.722
181 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.944 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.727
184 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.014 0.013 0.013 0.013 0.014 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.719
190 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.722
192 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.731
196 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.724
199 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.725
203 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.722
206 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.720
212 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.400574276924999
-------- Informations at step = 26 ------------
Optimization Method = BFGS
Total Energy = -8065.4005742769
Real energy change = 0.0047687179
Predicted change in energy = -0.0050259650
Scaling factor = 0.6901230236
Step size = 0.1233266251
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 414.007
Convergence check :
Max. step size = 0.1233266251
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0203151647
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0135006487
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0025380077
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 27
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.7 0.01102009 -8065.4021255061 -8.07E+03
2 Broy./Diag. 0.10E+00 10.6 0.00099776 -8065.3823626126 1.98E-02
3 Broy./Diag. 0.10E+00 10.6 0.00360007 -8065.3899198696 -7.56E-03
4 Broy./Diag. 0.10E+00 10.5 0.00042579 -8065.4072205114 -1.73E-02
5 Broy./Diag. 0.10E+00 10.7 0.00079582 -8065.4131834152 -5.96E-03
6 Broy./Diag. 0.10E+00 10.9 0.00023612 -8065.4209968665 -7.81E-03
7 Broy./Diag. 0.10E+00 10.6 0.00034331 -8065.4110844574 9.91E-03
8 Broy./Diag. 0.10E+00 11.1 0.00020284 -8065.4045364308 6.55E-03
9 Broy./Diag. 0.10E+00 11.0 0.00012715 -8065.4011241385 3.41E-03
10 Broy./Diag. 0.10E+00 11.0 0.00010987 -8065.4019116889 -7.88E-04
11 Broy./Diag. 0.10E+00 11.2 0.00003539 -8065.4051784348 -3.27E-03
12 Broy./Diag. 0.10E+00 11.6 0.00004362 -8065.4066067520 -1.43E-03
13 Broy./Diag. 0.10E+00 11.7 0.00000640 -8065.4063818317 2.25E-04
14 Broy./Diag. 0.10E+00 11.1 0.00002847 -8065.4055425492 8.39E-04
15 Broy./Diag. 0.10E+00 11.1 0.00000339 -8065.4040293641 1.51E-03
16 Broy./Diag. 0.10E+00 11.5 0.00001315 -8065.4040832243 -5.39E-05
17 Broy./Diag. 0.10E+00 11.4 0.00000232 -8065.4043283347 -2.45E-04
18 Broy./Diag. 0.10E+00 11.3 0.00001025 -8065.4047113359 -3.83E-04
19 Broy./Diag. 0.10E+00 11.3 0.00000345 -8065.4049586764 -2.47E-04
20 Broy./Diag. 0.10E+00 11.5 0.00000401 -8065.4046591425 3.00E-04
21 Broy./Diag. 0.10E+00 11.7 0.00000350 -8065.4043848636 2.74E-04
22 Broy./Diag. 0.10E+00 11.3 0.00000182 -8065.4043574767 2.74E-05
23 Broy./Diag. 0.10E+00 11.1 0.00000351 -8065.4043950709 -3.76E-05
24 Broy./Diag. 0.10E+00 11.6 0.00000100 -8065.4045054799 -1.10E-04
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -2015.9997265638 0.0002734362
Core density on regular grids: 2015.9999819697 -0.0000180303
Total charge density on r-space grids: 0.0002554059
Total charge density g-space grids: 0.0002554059
Overlap energy of the core charge distribution: 0.00001410541765
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.01387891549621
Hartree energy: 1542.75391986489126
Exchange-correlation energy: -1375.00563279783364
Dispersion energy: -1.56004715845527
DFT+U energy: 11.27961442579482
Total energy: -8065.40450547987803
Integrated absolute spin density : 0.0001026883
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.380144 5.380143 0.239713 0.000001
2 O 2 3.239277 3.239278 -0.478555 -0.000000
3 O 2 3.232602 3.232603 -0.465205 -0.000001
4 Cu 1 5.414231 5.414231 0.171538 0.000000
5 Cu 1 5.412551 5.412551 0.174898 0.000000
6 Cu 1 5.413098 5.413098 0.173804 0.000000
7 O 2 3.241584 3.241584 -0.483168 -0.000000
8 Cu 1 5.291902 5.291902 0.416195 0.000000
9 Cu 1 5.384853 5.384853 0.230293 0.000000
10 Cu 1 5.397379 5.397379 0.205243 -0.000000
11 Cu 1 5.387590 5.387589 0.224821 0.000000
12 O 2 3.234485 3.234485 -0.468971 -0.000000
13 Cu 1 5.412899 5.412899 0.174203 -0.000000
14 Cu 1 5.412442 5.412442 0.175116 0.000000
15 O 2 3.241695 3.241695 -0.483390 -0.000000
16 Cu 1 5.413272 5.413272 0.173456 0.000000
17 Cu 1 5.413085 5.413085 0.173830 0.000000
18 Cu 1 5.412566 5.412566 0.174868 0.000000
19 O 2 3.241804 3.241805 -0.483609 -0.000001
20 Cu 1 5.292618 5.292618 0.414764 -0.000000
21 Cu 1 5.388626 5.388626 0.222748 -0.000000
22 Cu 1 5.386196 5.386196 0.227608 -0.000000
23 Cu 1 5.390318 5.390318 0.219364 0.000000
24 O 2 3.232730 3.232730 -0.465459 0.000000
25 Cu 1 5.373499 5.373499 0.253002 -0.000000
26 O 2 3.239165 3.239165 -0.478329 0.000000
27 O 2 3.236042 3.236042 -0.472084 0.000000
28 Cu 1 5.291512 5.291512 0.416975 0.000000
29 Cu 1 5.388489 5.388488 0.223023 0.000000
30 Cu 1 5.398571 5.398571 0.202859 -0.000000
31 Cu 1 5.389694 5.389694 0.220612 -0.000000
32 O 2 3.232943 3.232943 -0.465885 -0.000000
33 Cu 1 5.378921 5.378921 0.242159 0.000000
34 O 2 3.239222 3.239222 -0.478445 -0.000000
35 O 2 3.230572 3.230571 -0.461143 0.000000
36 Cu 1 5.412726 5.412726 0.174547 0.000000
37 O 2 3.230741 3.230741 -0.461483 0.000000
38 Cu 1 5.413979 5.413979 0.172041 0.000000
39 Cu 1 5.413627 5.413627 0.172745 0.000000
40 Cu 1 5.412805 5.412805 0.174391 0.000000
41 O 2 3.241574 3.241575 -0.483149 -0.000000
42 Cu 1 5.291581 5.291581 0.416839 -0.000000
43 Cu 1 5.389279 5.389279 0.221441 -0.000000
44 Cu 1 5.393259 5.393259 0.213482 -0.000000
45 Cu 1 5.391135 5.391135 0.217731 -0.000000
46 O 2 3.233140 3.233140 -0.466280 0.000000
47 Cu 1 5.379464 5.379464 0.241072 0.000001
48 O 2 3.239677 3.239678 -0.479355 -0.000000
49 Cu 1 5.412992 5.412991 0.174017 0.000000
50 Cu 1 5.412274 5.412274 0.175452 0.000000
51 O 2 3.241588 3.241589 -0.483177 -0.000001
52 Cu 1 5.291945 5.291945 0.416110 0.000000
53 Cu 1 5.385639 5.385639 0.228722 0.000000
54 Cu 1 5.388885 5.388885 0.222231 0.000000
55 Cu 1 5.388064 5.388063 0.223873 0.000000
56 O 2 3.234775 3.234775 -0.469550 -0.000000
57 Cu 1 5.377122 5.377121 0.245757 0.000000
58 O 2 3.239583 3.239583 -0.479167 -0.000000
59 O 2 3.237119 3.237119 -0.474238 -0.000000
60 Cu 1 5.413913 5.413913 0.172174 0.000000
61 Cu 1 5.413504 5.413504 0.172992 0.000000
62 Cu 1 5.412886 5.412886 0.174227 0.000000
63 O 2 3.241589 3.241590 -0.483179 -0.000001
64 Cu 1 5.383902 5.383902 0.232196 0.000000
65 O 2 3.240415 3.240415 -0.480830 -0.000000
66 O 2 3.232737 3.232738 -0.465475 -0.000000
67 Cu 1 5.413288 5.413288 0.173425 0.000000
68 Cu 1 5.290808 5.290808 0.418383 0.000000
69 Cu 1 5.389491 5.389491 0.221018 -0.000000
70 Cu 1 5.399178 5.399178 0.201645 -0.000000
71 Cu 1 5.392463 5.392462 0.215075 0.000001
72 O 2 3.232011 3.232012 -0.464023 -0.000000
73 Cu 1 5.390053 5.390054 0.219893 -0.000000
74 Cu 1 5.372189 5.372189 0.255622 0.000000
75 O 2 3.239245 3.239245 -0.478490 -0.000000
76 O 2 3.232971 3.232971 -0.465942 -0.000000
77 Cu 1 5.376853 5.376852 0.246295 0.000000
78 O 2 3.239465 3.239466 -0.478931 -0.000000
79 O 2 3.231956 3.231956 -0.463912 0.000000
80 Cu 1 5.389186 5.389186 0.221628 0.000000
81 O 2 3.230172 3.230172 -0.460343 -0.000000
82 Cu 1 5.386693 5.386693 0.226613 -0.000000
83 Cu 1 5.380344 5.380344 0.239313 0.000000
84 O 2 3.239759 3.239759 -0.479517 -0.000000
85 Cu 1 5.292117 5.292117 0.415766 0.000000
86 Cu 1 5.396108 5.396108 0.207784 0.000000
87 Cu 1 5.388996 5.388996 0.222008 -0.000000
88 O 2 3.232604 3.232604 -0.465208 -0.000000
89 Cu 1 5.413568 5.413568 0.172864 0.000000
90 Cu 1 5.412532 5.412532 0.174937 0.000000
91 Cu 1 5.412631 5.412630 0.174739 0.000000
92 O 2 3.241658 3.241659 -0.483317 -0.000001
93 Cu 1 5.413366 5.413366 0.173267 0.000000
94 Cu 1 5.412417 5.412417 0.175166 -0.000000
95 O 2 3.241723 3.241723 -0.483446 -0.000000
96 Cu 1 5.413907 5.413906 0.172187 0.000000
97 Cu 1 5.413472 5.413472 0.173055 0.000000
98 Cu 1 5.413262 5.413262 0.173477 0.000000
99 O 2 3.241600 3.241600 -0.483200 -0.000000
100 Cu 1 5.292091 5.292092 0.415817 -0.000000
101 Cu 1 5.388340 5.388340 0.223320 -0.000000
102 Cu 1 5.390081 5.390081 0.219838 -0.000000
103 O 2 3.233739 3.233739 -0.467477 0.000000
104 Cu 1 5.413149 5.413148 0.173703 0.000000
105 Cu 1 5.290926 5.290926 0.418148 0.000000
106 Cu 1 5.400091 5.400091 0.199817 -0.000000
107 Cu 1 5.389851 5.389850 0.220299 0.000001
108 O 2 3.233755 3.233755 -0.467509 -0.000000
109 Cu 1 5.361506 5.361507 0.276987 -0.000000
110 Cu 1 5.392554 5.392555 0.214892 -0.000001
111 Cu 1 5.364871 5.364871 0.270258 -0.000000
112 O 2 3.231620 3.231620 -0.463240 -0.000000
113 Cu 1 5.394702 5.394702 0.210596 0.000000
114 Cu 1 5.408786 5.408786 0.182429 0.000000
115 Cu 1 5.385824 5.385824 0.228353 0.000000
116 Cu 1 5.408283 5.408282 0.183436 0.000001
117 O 2 3.247767 3.247767 -0.495533 -0.000000
118 Cu 1 5.311298 5.311298 0.377405 0.000000
119 O 2 3.236772 3.236772 -0.473544 0.000000
120 Cu 1 5.374292 5.374292 0.251417 0.000000
121 Cu 1 5.324527 5.324527 0.350945 -0.000000
122 O 2 3.228142 3.228141 -0.456282 0.000001
123 Cu 1 5.385836 5.385837 0.228327 -0.000000
124 Cu 1 5.389605 5.389605 0.220790 -0.000000
125 Cu 1 5.396519 5.396519 0.206961 -0.000000
126 O 2 3.229146 3.229146 -0.458292 0.000000
127 Cu 1 5.383103 5.383103 0.233794 -0.000000
128 Cu 1 5.396170 5.396170 0.207659 -0.000000
129 Cu 1 5.395262 5.395262 0.209477 0.000000
130 O 2 3.245871 3.245871 -0.491743 0.000000
131 Cu 1 5.361971 5.361972 0.276057 -0.000000
132 Cu 1 5.369365 5.369365 0.261269 0.000000
133 Cu 1 5.377350 5.377351 0.245299 -0.000000
134 O 2 3.232511 3.232511 -0.465022 0.000000
135 Cu 1 5.396517 5.396517 0.206966 -0.000000
136 Cu 1 5.404215 5.404215 0.191570 0.000000
137 Cu 1 5.395821 5.395821 0.208357 -0.000000
138 Cu 1 5.406574 5.406575 0.186851 -0.000000
139 O 2 3.250355 3.250355 -0.500710 0.000000
140 Cu 1 5.303837 5.303837 0.392327 -0.000000
141 O 2 3.232483 3.232483 -0.464966 0.000000
142 Cu 1 5.402684 5.402685 0.194631 -0.000000
143 Cu 1 5.399678 5.399677 0.200645 0.000000
144 Cu 1 5.366621 5.366621 0.266758 -0.000000
145 Cu 1 5.406170 5.406170 0.187660 0.000000
146 O 2 3.247064 3.247064 -0.494128 0.000000
147 Cu 1 5.352669 5.352670 0.294661 -0.000000
148 O 2 3.235263 3.235261 -0.470524 0.000001
149 O 2 3.239225 3.239225 -0.478450 0.000000
150 Cu 1 5.354957 5.354957 0.290086 -0.000000
151 Cu 1 5.382036 5.382036 0.235928 -0.000001
152 Cu 1 5.374457 5.374457 0.251085 -0.000000
153 O 2 3.230272 3.230272 -0.460544 -0.000000
154 Cu 1 5.319487 5.319487 0.361025 0.000000
155 O 2 3.234688 3.234688 -0.469376 -0.000000
156 O 2 3.242009 3.242011 -0.484020 -0.000001
157 Cu 1 5.368545 5.368544 0.262911 0.000001
158 Cu 1 5.393082 5.393082 0.213836 -0.000000
159 Cu 1 5.379736 5.379737 0.240527 -0.000001
160 Cu 1 5.386120 5.386120 0.227760 0.000000
161 O 2 3.229377 3.229377 -0.458754 0.000000
162 Cu 1 5.382657 5.382657 0.234686 0.000000
163 Cu 1 5.391255 5.391255 0.217491 0.000000
164 Cu 1 5.397840 5.397840 0.204320 0.000000
165 O 2 3.247326 3.247326 -0.494652 -0.000000
166 Cu 1 5.356756 5.356757 0.286487 -0.000001
167 Cu 1 5.395582 5.395582 0.208836 -0.000001
168 Cu 1 5.368589 5.368589 0.262822 -0.000000
169 O 2 3.229038 3.229037 -0.458075 0.000000
170 Cu 1 5.392454 5.392454 0.215093 -0.000000
171 Cu 1 5.394816 5.394816 0.210368 0.000000
172 Cu 1 5.396502 5.396502 0.206996 -0.000000
173 Cu 1 5.383251 5.383252 0.233497 -0.000001
174 O 2 3.246066 3.246065 -0.492131 0.000000
175 Cu 1 5.304124 5.304124 0.391753 -0.000000
176 O 2 3.230444 3.230444 -0.460888 0.000000
177 O 2 3.236951 3.236951 -0.473902 -0.000000
178 Cu 1 5.316124 5.316124 0.367752 -0.000000
179 O 2 3.234040 3.234040 -0.468080 0.000000
180 O 2 3.242915 3.242913 -0.485828 0.000002
181 Cu 1 5.376610 5.376611 0.246779 -0.000000
182 O 2 3.234303 3.234303 -0.468606 0.000000
183 Cu 1 5.393690 5.393690 0.212620 -0.000000
184 Cu 1 5.403954 5.403954 0.192092 0.000000
185 Cu 1 5.383141 5.383141 0.233719 -0.000000
186 Cu 1 5.396975 5.396976 0.206049 -0.000000
187 O 2 3.247454 3.247454 -0.494908 0.000000
188 O 2 3.239966 3.239966 -0.479932 -0.000000
189 Cu 1 5.380377 5.380377 0.239247 -0.000000
190 Cu 1 5.309612 5.309612 0.380776 -0.000000
191 O 2 3.234890 3.234890 -0.469780 0.000000
192 Cu 1 5.378682 5.378682 0.242636 -0.000000
193 O 2 3.232703 3.232703 -0.465407 0.000000
194 Cu 1 5.394190 5.394190 0.211620 -0.000000
195 Cu 1 5.390066 5.390066 0.219869 -0.000000
196 Cu 1 5.399077 5.399077 0.201847 0.000000
197 O 2 3.249028 3.249028 -0.498055 0.000000
198 Cu 1 5.397429 5.397429 0.205141 0.000000
199 Cu 1 5.381549 5.381550 0.236901 -0.000000
200 Cu 1 5.369448 5.369448 0.261103 -0.000000
201 Cu 1 5.408379 5.408379 0.183242 -0.000000
202 O 2 3.248001 3.248001 -0.496001 0.000000
203 Cu 1 5.324734 5.324734 0.350532 -0.000000
204 O 2 3.224325 3.224324 -0.448650 0.000001
205 O 2 3.238489 3.238488 -0.476978 0.000001
206 Cu 1 5.355595 5.355595 0.288811 -0.000000
207 O 2 3.229762 3.229762 -0.459525 0.000000
208 Cu 1 5.378064 5.378064 0.243872 -0.000001
209 Cu 1 5.387309 5.387309 0.225382 0.000000
210 Cu 1 5.382933 5.382933 0.234134 -0.000000
211 Cu 1 5.392080 5.392080 0.215840 -0.000000
212 Cu 1 5.378975 5.378975 0.242050 -0.000000
213 Cu 1 5.368539 5.368539 0.262922 -0.000000
214 O 2 3.238568 3.238567 -0.477135 0.000001
215 O 2 3.235698 3.235697 -0.471395 0.000001
216 O 2 3.244476 3.244476 -0.488952 -0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.695 5.695 0.000 -0.391
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.628 2.628 -0.000 0.744
4 Cu 1 11.000 5.714 5.714 -0.000 -0.428
5 Cu 1 11.000 5.714 5.714 -0.000 -0.427
6 Cu 1 11.000 5.714 5.714 -0.000 -0.427
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.004
9 Cu 1 11.000 5.691 5.691 0.000 -0.381
10 Cu 1 11.000 5.687 5.687 -0.000 -0.375
11 Cu 1 11.000 5.691 5.691 0.000 -0.383
12 O 2 6.000 2.621 2.621 -0.000 0.759
13 Cu 1 11.000 5.714 5.714 0.000 -0.427
14 Cu 1 11.000 5.714 5.714 -0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 -0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.688 5.688 -0.000 -0.376
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.689 5.689 -0.000 -0.379
24 O 2 6.000 2.621 2.621 0.000 0.759
25 Cu 1 11.000 5.691 5.691 -0.000 -0.382
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.629 2.629 0.000 0.741
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.691 5.691 0.000 -0.381
30 Cu 1 11.000 5.688 5.688 -0.000 -0.376
31 Cu 1 11.000 5.690 5.690 -0.000 -0.381
32 O 2 6.000 2.621 2.621 -0.000 0.759
33 Cu 1 11.000 5.684 5.684 -0.000 -0.368
34 O 2 6.000 2.620 2.620 -0.000 0.760
35 O 2 6.000 2.627 2.627 0.000 0.746
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.628 2.628 0.000 0.744
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.713 5.713 -0.000 -0.427
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.498 5.498 0.000 0.004
43 Cu 1 11.000 5.691 5.691 -0.000 -0.382
44 Cu 1 11.000 5.689 5.689 -0.000 -0.378
45 Cu 1 11.000 5.690 5.690 -0.000 -0.380
46 O 2 6.000 2.621 2.621 0.000 0.759
47 Cu 1 11.000 5.693 5.693 0.000 -0.386
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.427
50 Cu 1 11.000 5.714 5.714 0.000 -0.427
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.498 5.498 0.000 0.004
53 Cu 1 11.000 5.690 5.690 0.000 -0.381
54 Cu 1 11.000 5.689 5.689 -0.000 -0.378
55 Cu 1 11.000 5.690 5.690 0.000 -0.381
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.693 5.693 0.000 -0.386
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.629 2.629 -0.000 0.741
60 Cu 1 11.000 5.714 5.714 0.000 -0.428
61 Cu 1 11.000 5.714 5.714 0.000 -0.427
62 Cu 1 11.000 5.714 5.714 0.000 -0.427
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.698 5.698 0.000 -0.395
65 O 2 6.000 2.620 2.620 -0.000 0.759
66 O 2 6.000 2.628 2.628 -0.000 0.744
67 Cu 1 11.000 5.714 5.714 0.000 -0.428
68 Cu 1 11.000 5.497 5.497 0.000 0.005
69 Cu 1 11.000 5.690 5.690 -0.000 -0.381
70 Cu 1 11.000 5.688 5.688 -0.000 -0.376
71 Cu 1 11.000 5.691 5.691 0.000 -0.381
72 O 2 6.000 2.621 2.621 0.000 0.759
73 Cu 1 11.000 5.689 5.689 -0.000 -0.378
74 Cu 1 11.000 5.692 5.692 0.000 -0.383
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.628 2.628 0.000 0.745
77 Cu 1 11.000 5.690 5.690 0.000 -0.381
78 O 2 6.000 2.620 2.620 -0.000 0.760
79 O 2 6.000 2.626 2.626 0.000 0.749
80 Cu 1 11.000 5.688 5.688 -0.000 -0.376
81 O 2 6.000 2.627 2.627 -0.000 0.746
82 Cu 1 11.000 5.692 5.692 -0.000 -0.383
83 Cu 1 11.000 5.686 5.686 -0.000 -0.373
84 O 2 6.000 2.620 2.620 0.000 0.759
85 Cu 1 11.000 5.498 5.498 0.000 0.004
86 Cu 1 11.000 5.688 5.688 -0.000 -0.375
87 Cu 1 11.000 5.691 5.691 -0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.713 5.713 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.713 5.713 -0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 -0.000 -0.428
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.499 5.499 0.000 0.003
101 Cu 1 11.000 5.690 5.690 -0.000 -0.379
102 Cu 1 11.000 5.690 5.690 -0.000 -0.379
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.498 5.498 0.000 0.005
106 Cu 1 11.000 5.688 5.688 -0.000 -0.377
107 Cu 1 11.000 5.692 5.692 0.000 -0.383
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.638 5.638 0.000 -0.276
110 Cu 1 11.000 5.665 5.665 -0.000 -0.329
111 Cu 1 11.000 5.642 5.642 -0.000 -0.284
112 O 2 6.000 2.662 2.662 -0.000 0.675
113 Cu 1 11.000 5.662 5.662 -0.000 -0.324
114 Cu 1 11.000 5.691 5.691 -0.000 -0.382
115 Cu 1 11.000 5.681 5.681 0.000 -0.361
116 Cu 1 11.000 5.697 5.697 0.000 -0.394
117 O 2 6.000 2.628 2.628 -0.000 0.743
118 Cu 1 11.000 5.575 5.575 0.000 -0.150
119 O 2 6.000 2.676 2.676 0.000 0.647
120 Cu 1 11.000 5.692 5.692 -0.000 -0.383
121 Cu 1 11.000 5.609 5.609 0.000 -0.219
122 O 2 6.000 2.686 2.686 0.000 0.628
123 Cu 1 11.000 5.655 5.655 -0.000 -0.310
124 Cu 1 11.000 5.669 5.669 -0.000 -0.338
125 Cu 1 11.000 5.681 5.681 0.000 -0.362
126 O 2 6.000 2.648 2.648 0.000 0.703
127 Cu 1 11.000 5.659 5.659 -0.000 -0.318
128 Cu 1 11.000 5.673 5.673 -0.000 -0.345
129 Cu 1 11.000 5.690 5.690 -0.000 -0.381
130 O 2 6.000 2.635 2.635 0.000 0.729
131 Cu 1 11.000 5.631 5.631 -0.000 -0.263
132 Cu 1 11.000 5.660 5.660 -0.000 -0.320
133 Cu 1 11.000 5.655 5.655 -0.000 -0.311
134 O 2 6.000 2.664 2.664 0.000 0.672
135 Cu 1 11.000 5.662 5.662 -0.000 -0.325
136 Cu 1 11.000 5.688 5.688 -0.000 -0.376
137 Cu 1 11.000 5.696 5.696 -0.000 -0.392
138 Cu 1 11.000 5.697 5.697 -0.000 -0.394
139 O 2 6.000 2.644 2.644 -0.000 0.712
140 Cu 1 11.000 5.559 5.559 -0.000 -0.118
141 O 2 6.000 2.663 2.663 0.000 0.675
142 Cu 1 11.000 5.672 5.672 -0.000 -0.343
143 Cu 1 11.000 5.684 5.684 0.000 -0.369
144 Cu 1 11.000 5.679 5.679 -0.000 -0.357
145 Cu 1 11.000 5.695 5.695 0.000 -0.390
146 O 2 6.000 2.672 2.672 0.000 0.656
147 Cu 1 11.000 5.656 5.656 -0.000 -0.312
148 O 2 6.000 2.697 2.697 0.000 0.606
149 O 2 6.000 2.756 2.756 -0.000 0.489
150 Cu 1 11.000 5.628 5.628 -0.000 -0.257
151 Cu 1 11.000 5.656 5.656 -0.000 -0.311
152 Cu 1 11.000 5.652 5.652 -0.000 -0.303
153 O 2 6.000 2.660 2.660 -0.000 0.679
154 Cu 1 11.000 5.598 5.598 0.000 -0.197
155 O 2 6.000 2.671 2.671 -0.000 0.657
156 O 2 6.000 2.755 2.755 -0.000 0.490
157 Cu 1 11.000 5.676 5.676 0.000 -0.352
158 Cu 1 11.000 5.672 5.672 0.000 -0.343
159 Cu 1 11.000 5.659 5.659 -0.000 -0.319
160 Cu 1 11.000 5.669 5.669 0.000 -0.338
161 O 2 6.000 2.647 2.647 0.000 0.706
162 Cu 1 11.000 5.661 5.661 -0.000 -0.322
163 Cu 1 11.000 5.685 5.685 -0.000 -0.369
164 Cu 1 11.000 5.695 5.695 -0.000 -0.390
165 O 2 6.000 2.635 2.635 -0.000 0.731
166 Cu 1 11.000 5.638 5.638 -0.000 -0.277
167 Cu 1 11.000 5.669 5.669 -0.000 -0.338
168 Cu 1 11.000 5.645 5.645 -0.000 -0.290
169 O 2 6.000 2.648 2.648 0.000 0.704
170 Cu 1 11.000 5.661 5.661 -0.000 -0.322
171 Cu 1 11.000 5.679 5.679 0.000 -0.358
172 Cu 1 11.000 5.698 5.698 -0.000 -0.397
173 Cu 1 11.000 5.662 5.662 -0.000 -0.324
174 O 2 6.000 2.622 2.622 0.000 0.756
175 Cu 1 11.000 5.577 5.577 0.000 -0.154
176 O 2 6.000 2.674 2.674 0.000 0.652
177 O 2 6.000 2.747 2.747 -0.000 0.507
178 Cu 1 11.000 5.581 5.581 -0.000 -0.161
179 O 2 6.000 2.640 2.640 -0.000 0.721
180 O 2 6.000 2.727 2.727 0.000 0.546
181 Cu 1 11.000 5.643 5.643 0.000 -0.286
182 O 2 6.000 2.660 2.660 -0.000 0.681
183 Cu 1 11.000 5.663 5.663 -0.000 -0.325
184 Cu 1 11.000 5.678 5.678 -0.000 -0.356
185 Cu 1 11.000 5.694 5.694 -0.000 -0.388
186 Cu 1 11.000 5.694 5.694 -0.000 -0.387
187 O 2 6.000 2.632 2.632 0.000 0.736
188 O 2 6.000 2.757 2.757 -0.000 0.487
189 Cu 1 11.000 5.684 5.684 -0.000 -0.369
190 Cu 1 11.000 5.582 5.582 0.000 -0.164
191 O 2 6.000 2.671 2.671 -0.000 0.658
192 Cu 1 11.000 5.656 5.656 -0.000 -0.312
193 O 2 6.000 2.651 2.651 0.000 0.698
194 Cu 1 11.000 5.663 5.663 -0.000 -0.326
195 Cu 1 11.000 5.683 5.683 -0.000 -0.367
196 Cu 1 11.000 5.693 5.693 0.000 -0.386
197 O 2 6.000 2.631 2.631 -0.000 0.738
198 Cu 1 11.000 5.663 5.663 -0.000 -0.327
199 Cu 1 11.000 5.654 5.654 -0.000 -0.308
200 Cu 1 11.000 5.653 5.653 -0.000 -0.305
201 Cu 1 11.000 5.698 5.698 -0.000 -0.396
202 O 2 6.000 2.654 2.654 0.000 0.692
203 Cu 1 11.000 5.598 5.598 0.000 -0.197
204 O 2 6.000 2.677 2.677 0.000 0.645
205 O 2 6.000 2.751 2.751 0.000 0.498
206 Cu 1 11.000 5.631 5.631 -0.000 -0.262
207 O 2 6.000 2.659 2.659 0.000 0.682
208 Cu 1 11.000 5.651 5.651 -0.000 -0.303
209 Cu 1 11.000 5.659 5.659 -0.000 -0.317
210 Cu 1 11.000 5.670 5.670 -0.000 -0.339
211 Cu 1 11.000 5.673 5.673 -0.000 -0.346
212 Cu 1 11.000 5.669 5.669 -0.000 -0.339
213 Cu 1 11.000 5.651 5.651 -0.000 -0.301
214 O 2 6.000 2.757 2.757 0.000 0.485
215 O 2 6.000 2.752 2.752 0.000 0.496
216 O 2 6.000 2.771 2.771 -0.000 0.459
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.944 0.945 0.945 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.723
30 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.722
70 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.945 0.945 0.944 0.945 4.722
86 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.720
109 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.944 0.945 0.945 4.722
113 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.718
115 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.729
116 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.728
128 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.944 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.721
136 2 0.013 0.012 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.721
144 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.945 0.945 0.945 0.944 4.723
147 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.721
150 2 0.012 0.013 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.725
151 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.730
164 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.719
171 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.944 0.944 0.944 0.944 0.944 4.722
172 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.726
173 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.944 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.727
184 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.719
190 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.730
196 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.723
198 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.725
199 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.725
203 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.721
206 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.720
212 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.945 0.944 0.945 0.945 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.945 0.945 0.945 0.945 0.945 4.723
30 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.722
70 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.945 0.945 0.944 0.945 4.722
86 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.720
109 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.725
110 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.945 0.945 0.944 0.945 0.945 4.722
113 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.718
115 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.729
116 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.724
123 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.728
128 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.944 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.721
136 2 0.013 0.012 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.721
144 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.945 0.945 0.945 0.944 4.723
147 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.721
150 2 0.012 0.013 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.725
151 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.720
152 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.730
164 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.721
166 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.719
171 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.944 0.944 0.944 0.944 0.944 4.722
172 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.726
173 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.944 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.727
184 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.719
190 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.730
196 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.723
198 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.725
199 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.724
200 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.725
203 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.721
206 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.725
208 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.720
209 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.720
212 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.404649571417394
-------- Informations at step = 27 ------------
Optimization Method = BFGS
Total Energy = -8065.4046495714
Real energy change = -0.0040752945
Predicted change in energy = -0.0040170692
Scaling factor = 0.6901230236
Step size = 0.0460319051
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 283.673
Convergence check :
Max. step size = 0.0460319051
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0106028549
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0122938417
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0023801207
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 28
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.9 0.00736644 -8065.4133602786 -8.07E+03
2 Broy./Diag. 0.10E+00 10.5 0.00168164 -8065.7169243527 -3.04E-01
3 Broy./Diag. 0.10E+00 10.5 0.00493086 -8065.5713521823 1.46E-01
4 Broy./Diag. 0.10E+00 10.6 0.00039164 -8065.3608577513 2.10E-01
5 Broy./Diag. 0.10E+00 10.7 0.00069908 -8065.3637902494 -2.93E-03
6 Broy./Diag. 0.10E+00 10.6 0.00033552 -8065.3727793727 -8.99E-03
7 Broy./Diag. 0.10E+00 11.0 0.00040267 -8065.4002277129 -2.74E-02
8 Broy./Diag. 0.10E+00 10.6 0.00017414 -8065.4176601431 -1.74E-02
9 Broy./Diag. 0.10E+00 10.9 0.00009638 -8065.4136052050 4.05E-03
10 Broy./Diag. 0.10E+00 10.7 0.00007877 -8065.4082523803 5.35E-03
11 Broy./Diag. 0.10E+00 10.9 0.00002475 -8065.4058157541 2.44E-03
12 Broy./Diag. 0.10E+00 11.1 0.00003180 -8065.4060460184 -2.30E-04
13 Broy./Diag. 0.10E+00 10.9 0.00000745 -8065.4094020199 -3.36E-03
14 Broy./Diag. 0.10E+00 10.8 0.00001776 -8065.4096443261 -2.42E-04
15 Broy./Diag. 0.10E+00 11.1 0.00000263 -8065.4097125974 -6.83E-05
16 Broy./Diag. 0.10E+00 11.4 0.00001505 -8065.4097467026 -3.41E-05
17 Broy./Diag. 0.10E+00 11.3 0.00000290 -8065.4104720238 -7.25E-04
18 Broy./Diag. 0.10E+00 11.4 0.00000950 -8065.4108669295 -3.95E-04
19 Broy./Diag. 0.10E+00 11.3 0.00000562 -8065.4113310648 -4.64E-04
20 Broy./Diag. 0.10E+00 11.2 0.00000439 -8065.4111537202 1.77E-04
21 Broy./Diag. 0.10E+00 11.2 0.00000300 -8065.4111461911 7.53E-06
22 Broy./Diag. 0.10E+00 11.3 0.00000143 -8065.4113065366 -1.60E-04
23 Broy./Diag. 0.10E+00 11.5 0.00000260 -8065.4114313587 -1.25E-04
24 Broy./Diag. 0.10E+00 11.9 0.00000083 -8065.4115400938 -1.09E-04
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -2015.9997263132 0.0002736868
Core density on regular grids: 2015.9999819628 -0.0000180372
Total charge density on r-space grids: 0.0002556496
Total charge density g-space grids: 0.0002556496
Overlap energy of the core charge distribution: 0.00001386885950
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.05084686919963
Hartree energy: 1542.72004891489223
Exchange-correlation energy: -1375.01545610818175
Dispersion energy: -1.56037515011022
DFT+U energy: 11.27963434669362
Total energy: -8065.41154009383717
Integrated absolute spin density : 0.0000665809
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.379304 5.379305 0.241391 -0.000000
2 O 2 3.239144 3.239144 -0.478287 0.000000
3 O 2 3.232329 3.232329 -0.464658 0.000000
4 Cu 1 5.414288 5.414288 0.171424 -0.000000
5 Cu 1 5.412630 5.412630 0.174739 -0.000000
6 Cu 1 5.413156 5.413156 0.173688 -0.000000
7 O 2 3.241591 3.241591 -0.483182 0.000000
8 Cu 1 5.291918 5.291918 0.416164 -0.000000
9 Cu 1 5.385053 5.385053 0.229894 -0.000000
10 Cu 1 5.397720 5.397720 0.204561 -0.000000
11 Cu 1 5.387571 5.387571 0.224858 -0.000000
12 O 2 3.234380 3.234380 -0.468760 0.000000
13 Cu 1 5.412861 5.412861 0.174279 -0.000000
14 Cu 1 5.412392 5.412392 0.175216 -0.000000
15 O 2 3.241699 3.241699 -0.483398 0.000000
16 Cu 1 5.413217 5.413217 0.173567 -0.000000
17 Cu 1 5.413009 5.413009 0.173982 -0.000000
18 Cu 1 5.412616 5.412616 0.174768 -0.000000
19 O 2 3.241809 3.241809 -0.483618 0.000000
20 Cu 1 5.292660 5.292660 0.414679 -0.000000
21 Cu 1 5.388253 5.388253 0.223494 -0.000000
22 Cu 1 5.385970 5.385970 0.228060 -0.000000
23 Cu 1 5.390281 5.390281 0.219438 -0.000000
24 O 2 3.232864 3.232863 -0.465727 0.000000
25 Cu 1 5.374351 5.374351 0.251297 -0.000000
26 O 2 3.239269 3.239269 -0.478537 0.000000
27 O 2 3.235806 3.235805 -0.471611 0.000000
28 Cu 1 5.291555 5.291556 0.416889 -0.000000
29 Cu 1 5.388712 5.388712 0.222575 -0.000000
30 Cu 1 5.398434 5.398434 0.203131 -0.000000
31 Cu 1 5.389551 5.389552 0.220897 -0.000000
32 O 2 3.232921 3.232921 -0.465842 0.000000
33 Cu 1 5.379724 5.379724 0.240551 -0.000000
34 O 2 3.239394 3.239394 -0.478788 0.000000
35 O 2 3.230600 3.230599 -0.461199 0.000000
36 Cu 1 5.412728 5.412728 0.174545 -0.000000
37 O 2 3.230799 3.230798 -0.461597 0.000001
38 Cu 1 5.413994 5.413994 0.172011 0.000000
39 Cu 1 5.413627 5.413627 0.172746 0.000000
40 Cu 1 5.412802 5.412802 0.174397 0.000000
41 O 2 3.241590 3.241590 -0.483180 -0.000000
42 Cu 1 5.291569 5.291569 0.416861 -0.000000
43 Cu 1 5.389523 5.389523 0.220954 -0.000000
44 Cu 1 5.393326 5.393326 0.213349 0.000000
45 Cu 1 5.391338 5.391339 0.217323 -0.000000
46 O 2 3.233059 3.233058 -0.466117 0.000000
47 Cu 1 5.378443 5.378443 0.243115 -0.000000
48 O 2 3.239594 3.239594 -0.479188 0.000000
49 Cu 1 5.412953 5.412953 0.174094 -0.000000
50 Cu 1 5.412243 5.412243 0.175515 -0.000000
51 O 2 3.241606 3.241605 -0.483211 0.000000
52 Cu 1 5.292000 5.292000 0.416000 -0.000000
53 Cu 1 5.385592 5.385592 0.228817 -0.000000
54 Cu 1 5.388826 5.388826 0.222348 -0.000000
55 Cu 1 5.388192 5.388192 0.223617 -0.000000
56 O 2 3.234649 3.234649 -0.469298 0.000000
57 Cu 1 5.377563 5.377563 0.244874 -0.000000
58 O 2 3.239701 3.239701 -0.479402 0.000000
59 O 2 3.236826 3.236826 -0.473652 0.000000
60 Cu 1 5.413965 5.413965 0.172071 -0.000000
61 Cu 1 5.413513 5.413513 0.172974 -0.000000
62 Cu 1 5.412941 5.412941 0.174117 0.000000
63 O 2 3.241585 3.241585 -0.483171 0.000000
64 Cu 1 5.383888 5.383888 0.232224 -0.000000
65 O 2 3.240257 3.240257 -0.480514 0.000000
66 O 2 3.232378 3.232378 -0.464756 0.000000
67 Cu 1 5.413223 5.413223 0.173554 0.000000
68 Cu 1 5.290883 5.290883 0.418235 -0.000000
69 Cu 1 5.389948 5.389948 0.220104 -0.000000
70 Cu 1 5.399232 5.399232 0.201537 -0.000000
71 Cu 1 5.392385 5.392386 0.215229 -0.000000
72 O 2 3.231868 3.231868 -0.463737 0.000000
73 Cu 1 5.389924 5.389924 0.220152 -0.000000
74 Cu 1 5.371495 5.371495 0.257009 -0.000000
75 O 2 3.239169 3.239169 -0.478339 0.000000
76 O 2 3.232920 3.232920 -0.465840 0.000000
77 Cu 1 5.376741 5.376741 0.246518 -0.000000
78 O 2 3.239504 3.239504 -0.479009 0.000000
79 O 2 3.232437 3.232436 -0.464873 0.000000
80 Cu 1 5.389988 5.389988 0.220024 -0.000000
81 O 2 3.229715 3.229715 -0.459430 0.000000
82 Cu 1 5.386797 5.386797 0.226406 -0.000000
83 Cu 1 5.380257 5.380257 0.239485 -0.000000
84 O 2 3.239716 3.239716 -0.479433 -0.000000
85 Cu 1 5.292099 5.292099 0.415801 -0.000000
86 Cu 1 5.396140 5.396139 0.207721 0.000000
87 Cu 1 5.389289 5.389289 0.221423 -0.000000
88 O 2 3.232545 3.232545 -0.465091 0.000000
89 Cu 1 5.413630 5.413630 0.172740 -0.000000
90 Cu 1 5.412611 5.412611 0.174777 -0.000000
91 Cu 1 5.412649 5.412649 0.174702 -0.000000
92 O 2 3.241663 3.241663 -0.483326 0.000000
93 Cu 1 5.413345 5.413345 0.173310 -0.000000
94 Cu 1 5.412401 5.412401 0.175199 -0.000000
95 O 2 3.241710 3.241710 -0.483420 0.000000
96 Cu 1 5.413959 5.413959 0.172082 0.000000
97 Cu 1 5.413455 5.413455 0.173090 0.000000
98 Cu 1 5.413178 5.413178 0.173644 -0.000000
99 O 2 3.241600 3.241600 -0.483201 0.000000
100 Cu 1 5.292032 5.292032 0.415936 -0.000000
101 Cu 1 5.388335 5.388336 0.223329 -0.000000
102 Cu 1 5.390270 5.390270 0.219460 -0.000000
103 O 2 3.233674 3.233674 -0.467348 0.000000
104 Cu 1 5.413058 5.413058 0.173884 -0.000000
105 Cu 1 5.290998 5.290998 0.418004 -0.000000
106 Cu 1 5.399805 5.399805 0.200390 0.000000
107 Cu 1 5.389635 5.389635 0.220730 -0.000000
108 O 2 3.233764 3.233764 -0.467527 0.000000
109 Cu 1 5.362038 5.362038 0.275924 0.000000
110 Cu 1 5.393173 5.393173 0.213653 0.000000
111 Cu 1 5.364807 5.364806 0.270387 0.000000
112 O 2 3.231125 3.231125 -0.462250 -0.000000
113 Cu 1 5.394166 5.394166 0.211669 -0.000000
114 Cu 1 5.408944 5.408944 0.182112 -0.000000
115 Cu 1 5.386302 5.386302 0.227397 0.000000
116 Cu 1 5.407620 5.407620 0.184760 -0.000000
117 O 2 3.248820 3.248820 -0.497640 0.000000
118 Cu 1 5.311203 5.311203 0.377593 0.000000
119 O 2 3.236740 3.236740 -0.473480 0.000000
120 Cu 1 5.373572 5.373572 0.252855 0.000000
121 Cu 1 5.324947 5.324947 0.350106 0.000000
122 O 2 3.228497 3.228497 -0.456995 -0.000000
123 Cu 1 5.385571 5.385571 0.228858 0.000000
124 Cu 1 5.388494 5.388494 0.223013 0.000000
125 Cu 1 5.397026 5.397026 0.205948 0.000000
126 O 2 3.229214 3.229214 -0.458428 0.000000
127 Cu 1 5.382268 5.382268 0.235463 0.000000
128 Cu 1 5.397652 5.397652 0.204696 -0.000000
129 Cu 1 5.396952 5.396952 0.206095 -0.000000
130 O 2 3.247137 3.247137 -0.494273 -0.000000
131 Cu 1 5.361669 5.361669 0.276662 -0.000000
132 Cu 1 5.369294 5.369294 0.261413 -0.000000
133 Cu 1 5.374987 5.374987 0.250026 0.000000
134 O 2 3.231729 3.231729 -0.463459 -0.000000
135 Cu 1 5.396051 5.396052 0.207897 -0.000000
136 Cu 1 5.406650 5.406650 0.186700 -0.000000
137 Cu 1 5.395223 5.395223 0.209553 -0.000000
138 Cu 1 5.407665 5.407665 0.184670 -0.000000
139 O 2 3.250145 3.250144 -0.500289 0.000000
140 Cu 1 5.303831 5.303831 0.392339 0.000000
141 O 2 3.232782 3.232783 -0.465565 -0.000000
142 Cu 1 5.401020 5.401020 0.197959 -0.000000
143 Cu 1 5.400275 5.400275 0.199450 -0.000000
144 Cu 1 5.367117 5.367117 0.265766 0.000000
145 Cu 1 5.406261 5.406261 0.187477 0.000000
146 O 2 3.245977 3.245977 -0.491954 -0.000000
147 Cu 1 5.353211 5.353211 0.293578 0.000000
148 O 2 3.234376 3.234377 -0.468752 -0.000001
149 O 2 3.238469 3.238469 -0.476939 0.000000
150 Cu 1 5.355692 5.355691 0.288617 0.000000
151 Cu 1 5.382050 5.382050 0.235900 0.000000
152 Cu 1 5.375545 5.375545 0.248910 0.000000
153 O 2 3.229297 3.229297 -0.458595 -0.000000
154 Cu 1 5.319324 5.319323 0.361353 0.000000
155 O 2 3.234475 3.234476 -0.468951 -0.000000
156 O 2 3.242032 3.242033 -0.484065 -0.000000
157 Cu 1 5.368105 5.368105 0.263790 0.000000
158 Cu 1 5.393293 5.393293 0.213413 -0.000000
159 Cu 1 5.378651 5.378651 0.242699 0.000000
160 Cu 1 5.386144 5.386144 0.227712 -0.000000
161 O 2 3.228556 3.228556 -0.457111 0.000000
162 Cu 1 5.381754 5.381754 0.236491 0.000000
163 Cu 1 5.394083 5.394083 0.211834 -0.000000
164 Cu 1 5.397646 5.397646 0.204708 -0.000000
165 O 2 3.247185 3.247185 -0.494370 -0.000000
166 Cu 1 5.358006 5.358005 0.283989 0.000000
167 Cu 1 5.395269 5.395269 0.209463 0.000000
168 Cu 1 5.366996 5.366996 0.266008 0.000000
169 O 2 3.229795 3.229795 -0.459589 0.000000
170 Cu 1 5.392502 5.392502 0.214997 0.000000
171 Cu 1 5.395695 5.395695 0.208610 -0.000000
172 Cu 1 5.395625 5.395625 0.208750 0.000000
173 Cu 1 5.381741 5.381741 0.236518 -0.000000
174 O 2 3.247910 3.247910 -0.495820 -0.000000
175 Cu 1 5.304322 5.304322 0.391356 0.000000
176 O 2 3.229911 3.229911 -0.459822 -0.000000
177 O 2 3.235999 3.235998 -0.471997 0.000000
178 Cu 1 5.315575 5.315575 0.368851 0.000000
179 O 2 3.234560 3.234560 -0.469120 0.000000
180 O 2 3.243641 3.243641 -0.487281 -0.000000
181 Cu 1 5.376976 5.376976 0.246047 0.000000
182 O 2 3.233623 3.233623 -0.467246 0.000000
183 Cu 1 5.393057 5.393057 0.213887 0.000000
184 Cu 1 5.405404 5.405404 0.189193 0.000000
185 Cu 1 5.382432 5.382432 0.235137 0.000000
186 Cu 1 5.396199 5.396200 0.207601 -0.000000
187 O 2 3.247152 3.247152 -0.494304 -0.000000
188 O 2 3.240977 3.240977 -0.481955 -0.000000
189 Cu 1 5.381195 5.381195 0.237610 -0.000000
190 Cu 1 5.307948 5.307947 0.384105 0.000000
191 O 2 3.235125 3.235125 -0.470250 -0.000001
192 Cu 1 5.379547 5.379547 0.240907 0.000000
193 O 2 3.231076 3.231076 -0.462153 0.000000
194 Cu 1 5.393460 5.393460 0.213081 -0.000000
195 Cu 1 5.391941 5.391941 0.216118 0.000000
196 Cu 1 5.397951 5.397951 0.204097 0.000000
197 O 2 3.248913 3.248913 -0.497826 0.000000
198 Cu 1 5.397270 5.397270 0.205459 -0.000000
199 Cu 1 5.384108 5.384108 0.231785 0.000000
200 Cu 1 5.369941 5.369940 0.260119 0.000000
201 Cu 1 5.405474 5.405475 0.189051 -0.000000
202 O 2 3.248898 3.248898 -0.497796 -0.000000
203 Cu 1 5.324268 5.324268 0.351463 0.000000
204 O 2 3.224777 3.224777 -0.449554 -0.000000
205 O 2 3.237220 3.237220 -0.474439 -0.000000
206 Cu 1 5.357548 5.357548 0.284903 -0.000000
207 O 2 3.229559 3.229558 -0.459117 0.000000
208 Cu 1 5.379797 5.379797 0.240405 -0.000000
209 Cu 1 5.387901 5.387901 0.224197 -0.000000
210 Cu 1 5.383492 5.383492 0.233016 0.000000
211 Cu 1 5.390725 5.390725 0.218550 0.000000
212 Cu 1 5.377131 5.377131 0.245738 -0.000000
213 Cu 1 5.369169 5.369169 0.261663 -0.000000
214 O 2 3.239046 3.239046 -0.478091 -0.000000
215 O 2 3.235326 3.235325 -0.470651 0.000000
216 O 2 3.244847 3.244847 -0.489694 -0.000000
# Total charge and spin 1008.000000 1008.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.693 5.693 -0.000 -0.387
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.628 2.628 0.000 0.745
4 Cu 1 11.000 5.714 5.714 -0.000 -0.428
5 Cu 1 11.000 5.714 5.714 -0.000 -0.427
6 Cu 1 11.000 5.714 5.714 -0.000 -0.427
7 O 2 6.000 2.735 2.735 0.000 0.530
8 Cu 1 11.000 5.498 5.498 -0.000 0.004
9 Cu 1 11.000 5.691 5.691 -0.000 -0.381
10 Cu 1 11.000 5.687 5.687 -0.000 -0.375
11 Cu 1 11.000 5.691 5.691 -0.000 -0.382
12 O 2 6.000 2.621 2.621 0.000 0.759
13 Cu 1 11.000 5.714 5.714 -0.000 -0.427
14 Cu 1 11.000 5.714 5.714 -0.000 -0.427
15 O 2 6.000 2.735 2.735 0.000 0.530
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.714 5.714 -0.000 -0.427
18 Cu 1 11.000 5.714 5.714 -0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 -0.000 0.002
21 Cu 1 11.000 5.688 5.688 -0.000 -0.376
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.689 5.689 -0.000 -0.379
24 O 2 6.000 2.621 2.621 0.000 0.759
25 Cu 1 11.000 5.693 5.693 -0.000 -0.385
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.629 2.629 0.000 0.742
28 Cu 1 11.000 5.498 5.498 -0.000 0.004
29 Cu 1 11.000 5.691 5.691 -0.000 -0.381
30 Cu 1 11.000 5.688 5.688 0.000 -0.375
31 Cu 1 11.000 5.690 5.690 -0.000 -0.381
32 O 2 6.000 2.621 2.621 0.000 0.759
33 Cu 1 11.000 5.686 5.686 -0.000 -0.371
34 O 2 6.000 2.620 2.620 0.000 0.760
35 O 2 6.000 2.627 2.627 0.000 0.746
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.629 2.629 0.000 0.743
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.713 5.713 -0.000 -0.427
41 O 2 6.000 2.735 2.735 0.000 0.530
42 Cu 1 11.000 5.498 5.498 -0.000 0.004
43 Cu 1 11.000 5.691 5.691 -0.000 -0.381
44 Cu 1 11.000 5.689 5.689 0.000 -0.378
45 Cu 1 11.000 5.690 5.690 -0.000 -0.381
46 O 2 6.000 2.621 2.621 0.000 0.759
47 Cu 1 11.000 5.691 5.691 -0.000 -0.382
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.427
50 Cu 1 11.000 5.714 5.714 -0.000 -0.427
51 O 2 6.000 2.735 2.735 0.000 0.530
52 Cu 1 11.000 5.498 5.498 -0.000 0.003
53 Cu 1 11.000 5.690 5.690 -0.000 -0.381
54 Cu 1 11.000 5.689 5.689 -0.000 -0.378
55 Cu 1 11.000 5.690 5.690 -0.000 -0.380
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.694 5.694 -0.000 -0.387
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.629 2.629 0.000 0.742
60 Cu 1 11.000 5.714 5.714 -0.000 -0.428
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.530
64 Cu 1 11.000 5.696 5.696 -0.000 -0.393
65 O 2 6.000 2.620 2.620 0.000 0.759
66 O 2 6.000 2.627 2.627 0.000 0.745
67 Cu 1 11.000 5.714 5.714 -0.000 -0.427
68 Cu 1 11.000 5.498 5.498 -0.000 0.005
69 Cu 1 11.000 5.690 5.690 -0.000 -0.381
70 Cu 1 11.000 5.688 5.688 -0.000 -0.376
71 Cu 1 11.000 5.690 5.690 -0.000 -0.381
72 O 2 6.000 2.621 2.621 0.000 0.759
73 Cu 1 11.000 5.689 5.689 -0.000 -0.379
74 Cu 1 11.000 5.690 5.690 -0.000 -0.380
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.627 2.627 0.000 0.745
77 Cu 1 11.000 5.690 5.690 -0.000 -0.379
78 O 2 6.000 2.620 2.620 0.000 0.760
79 O 2 6.000 2.627 2.627 0.000 0.747
80 Cu 1 11.000 5.688 5.688 -0.000 -0.376
81 O 2 6.000 2.627 2.627 0.000 0.747
82 Cu 1 11.000 5.691 5.691 -0.000 -0.383
83 Cu 1 11.000 5.686 5.686 -0.000 -0.371
84 O 2 6.000 2.620 2.620 -0.000 0.759
85 Cu 1 11.000 5.498 5.498 -0.000 0.004
86 Cu 1 11.000 5.687 5.687 -0.000 -0.375
87 Cu 1 11.000 5.691 5.691 -0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.759
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.713 5.713 -0.000 -0.427
91 Cu 1 11.000 5.713 5.713 -0.000 -0.427
92 O 2 6.000 2.735 2.735 0.000 0.530
93 Cu 1 11.000 5.714 5.714 -0.000 -0.428
94 Cu 1 11.000 5.713 5.713 -0.000 -0.427
95 O 2 6.000 2.735 2.735 0.000 0.530
96 Cu 1 11.000 5.714 5.714 -0.000 -0.428
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.498 5.498 -0.000 0.003
101 Cu 1 11.000 5.689 5.689 -0.000 -0.379
102 Cu 1 11.000 5.690 5.690 -0.000 -0.379
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.427
105 Cu 1 11.000 5.498 5.498 -0.000 0.005
106 Cu 1 11.000 5.688 5.688 -0.000 -0.377
107 Cu 1 11.000 5.691 5.691 -0.000 -0.383
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.641 5.641 0.000 -0.282
110 Cu 1 11.000 5.666 5.666 0.000 -0.331
111 Cu 1 11.000 5.642 5.642 0.000 -0.283
112 O 2 6.000 2.661 2.661 -0.000 0.678
113 Cu 1 11.000 5.662 5.662 -0.000 -0.324
114 Cu 1 11.000 5.692 5.692 -0.000 -0.383
115 Cu 1 11.000 5.680 5.680 -0.000 -0.361
116 Cu 1 11.000 5.697 5.697 -0.000 -0.394
117 O 2 6.000 2.632 2.632 0.000 0.736
118 Cu 1 11.000 5.575 5.575 0.000 -0.151
119 O 2 6.000 2.676 2.676 0.000 0.649
120 Cu 1 11.000 5.691 5.691 -0.000 -0.382
121 Cu 1 11.000 5.610 5.610 0.000 -0.220
122 O 2 6.000 2.685 2.685 -0.000 0.629
123 Cu 1 11.000 5.655 5.655 -0.000 -0.311
124 Cu 1 11.000 5.668 5.668 0.000 -0.335
125 Cu 1 11.000 5.682 5.682 -0.000 -0.364
126 O 2 6.000 2.648 2.648 0.000 0.704
127 Cu 1 11.000 5.659 5.659 0.000 -0.317
128 Cu 1 11.000 5.674 5.674 -0.000 -0.348
129 Cu 1 11.000 5.693 5.693 -0.000 -0.387
130 O 2 6.000 2.639 2.639 -0.000 0.721
131 Cu 1 11.000 5.632 5.632 -0.000 -0.264
132 Cu 1 11.000 5.660 5.660 -0.000 -0.320
133 Cu 1 11.000 5.653 5.653 0.000 -0.305
134 O 2 6.000 2.661 2.661 -0.000 0.678
135 Cu 1 11.000 5.662 5.662 -0.000 -0.324
136 Cu 1 11.000 5.691 5.691 -0.000 -0.381
137 Cu 1 11.000 5.694 5.694 -0.000 -0.387
138 Cu 1 11.000 5.698 5.698 -0.000 -0.397
139 O 2 6.000 2.644 2.644 0.000 0.712
140 Cu 1 11.000 5.559 5.559 0.000 -0.118
141 O 2 6.000 2.663 2.663 -0.000 0.674
142 Cu 1 11.000 5.670 5.670 0.000 -0.340
143 Cu 1 11.000 5.684 5.684 0.000 -0.369
144 Cu 1 11.000 5.681 5.681 0.000 -0.362
145 Cu 1 11.000 5.695 5.695 0.000 -0.391
146 O 2 6.000 2.670 2.670 -0.000 0.661
147 Cu 1 11.000 5.659 5.659 0.000 -0.318
148 O 2 6.000 2.692 2.692 -0.000 0.617
149 O 2 6.000 2.753 2.753 -0.000 0.494
150 Cu 1 11.000 5.630 5.630 0.000 -0.260
151 Cu 1 11.000 5.655 5.655 0.000 -0.310
152 Cu 1 11.000 5.656 5.656 0.000 -0.312
153 O 2 6.000 2.657 2.657 -0.000 0.686
154 Cu 1 11.000 5.600 5.600 0.000 -0.201
155 O 2 6.000 2.669 2.669 -0.000 0.663
156 O 2 6.000 2.756 2.756 -0.000 0.489
157 Cu 1 11.000 5.678 5.678 0.000 -0.356
158 Cu 1 11.000 5.671 5.671 -0.000 -0.342
159 Cu 1 11.000 5.657 5.657 -0.000 -0.314
160 Cu 1 11.000 5.669 5.669 -0.000 -0.339
161 O 2 6.000 2.646 2.646 0.000 0.708
162 Cu 1 11.000 5.660 5.660 0.000 -0.321
163 Cu 1 11.000 5.689 5.689 -0.000 -0.379
164 Cu 1 11.000 5.694 5.694 -0.000 -0.387
165 O 2 6.000 2.636 2.636 -0.000 0.727
166 Cu 1 11.000 5.642 5.642 0.000 -0.285
167 Cu 1 11.000 5.670 5.670 0.000 -0.340
168 Cu 1 11.000 5.645 5.645 -0.000 -0.290
169 O 2 6.000 2.650 2.650 0.000 0.701
170 Cu 1 11.000 5.661 5.661 0.000 -0.323
171 Cu 1 11.000 5.679 5.679 -0.000 -0.358
172 Cu 1 11.000 5.697 5.697 0.000 -0.394
173 Cu 1 11.000 5.663 5.663 -0.000 -0.325
174 O 2 6.000 2.627 2.627 -0.000 0.746
175 Cu 1 11.000 5.576 5.576 0.000 -0.151
176 O 2 6.000 2.672 2.672 -0.000 0.656
177 O 2 6.000 2.741 2.741 0.000 0.517
178 Cu 1 11.000 5.582 5.582 0.000 -0.164
179 O 2 6.000 2.641 2.641 0.000 0.718
180 O 2 6.000 2.726 2.726 -0.000 0.548
181 Cu 1 11.000 5.643 5.643 -0.000 -0.287
182 O 2 6.000 2.658 2.658 0.000 0.684
183 Cu 1 11.000 5.662 5.662 0.000 -0.324
184 Cu 1 11.000 5.683 5.683 0.000 -0.366
185 Cu 1 11.000 5.693 5.693 0.000 -0.386
186 Cu 1 11.000 5.691 5.691 -0.000 -0.383
187 O 2 6.000 2.632 2.632 -0.000 0.735
188 O 2 6.000 2.756 2.756 -0.000 0.488
189 Cu 1 11.000 5.686 5.686 -0.000 -0.371
190 Cu 1 11.000 5.579 5.579 0.000 -0.157
191 O 2 6.000 2.671 2.671 -0.000 0.659
192 Cu 1 11.000 5.657 5.657 0.000 -0.314
193 O 2 6.000 2.647 2.647 0.000 0.706
194 Cu 1 11.000 5.662 5.662 -0.000 -0.324
195 Cu 1 11.000 5.685 5.685 -0.000 -0.370
196 Cu 1 11.000 5.690 5.690 0.000 -0.381
197 O 2 6.000 2.632 2.632 0.000 0.737
198 Cu 1 11.000 5.662 5.662 -0.000 -0.325
199 Cu 1 11.000 5.658 5.658 0.000 -0.316
200 Cu 1 11.000 5.656 5.656 -0.000 -0.311
201 Cu 1 11.000 5.693 5.693 -0.000 -0.386
202 O 2 6.000 2.657 2.657 -0.000 0.685
203 Cu 1 11.000 5.600 5.600 0.000 -0.201
204 O 2 6.000 2.677 2.677 -0.000 0.646
205 O 2 6.000 2.747 2.747 -0.000 0.505
206 Cu 1 11.000 5.635 5.635 -0.000 -0.270
207 O 2 6.000 2.659 2.659 0.000 0.682
208 Cu 1 11.000 5.654 5.654 -0.000 -0.308
209 Cu 1 11.000 5.660 5.660 -0.000 -0.321
210 Cu 1 11.000 5.668 5.668 -0.000 -0.337
211 Cu 1 11.000 5.672 5.672 0.000 -0.344
212 Cu 1 11.000 5.665 5.665 -0.000 -0.330
213 Cu 1 11.000 5.653 5.653 -0.000 -0.306
214 O 2 6.000 2.756 2.756 -0.000 0.488
215 O 2 6.000 2.750 2.750 0.000 0.499
216 O 2 6.000 2.769 2.769 0.000 0.463
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.945 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.945 0.944 0.944 0.944 4.722
30 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.722
70 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.722
86 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.720
109 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.722
113 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.718
115 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.729
116 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.728
128 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.721
136 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.011 0.010 0.010 0.010 0.011 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.721
144 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.722
147 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.720
150 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.725
151 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.730
164 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.720
166 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.719
171 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.726
184 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.720
190 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.730
196 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.725
199 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.732
201 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.725
203 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.721
206 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.721
212 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.945 0.945 0.945 0.945 0.945 4.723
10 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.945 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.945 0.944 0.944 0.944 4.722
30 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.724
44 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.724
69 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.722
70 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.722
86 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.720
109 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.722
113 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.718
115 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.729
116 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.945 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.728
128 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.722
132 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.945 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.944 0.944 0.944 0.944 4.721
136 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.011 0.010 0.010 0.010 0.011 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.721
144 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.722
147 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.720
150 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.725
151 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.722
158 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.730
164 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.720
166 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.945 0.945 0.945 0.945 4.723
167 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.719
171 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.726
184 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.720
190 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.730
196 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.725
199 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.732
201 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.725
203 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.721
206 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.721
212 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.411277018742112
-------- Informations at step = 28 ------------
Optimization Method = BFGS
Total Energy = -8065.4112770187
Real energy change = -0.0066274473
Predicted change in energy = -0.0043113307
Scaling factor = 0.6901230236
Step size = 0.0396647081
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 281.178
Convergence check :
Max. step size = 0.0396647081
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0092042402
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0101673621
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0019982087
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 29
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.7 0.00740766 -8065.4110664287 -8.07E+03
2 Broy./Diag. 0.10E+00 10.7 0.00099150 -8065.6290133271 -2.18E-01
3 Broy./Diag. 0.10E+00 10.6 0.00335904 -8065.5284638280 1.01E-01
4 Broy./Diag. 0.10E+00 10.6 0.00040903 -8065.3822403468 1.46E-01
5 Broy./Diag. 0.10E+00 10.8 0.00069751 -8065.3881721404 -5.93E-03
6 Broy./Diag. 0.10E+00 10.4 0.00028794 -8065.3926510624 -4.48E-03
7 Broy./Diag. 0.10E+00 11.0 0.00037299 -8065.4084674633 -1.58E-02
8 Broy./Diag. 0.10E+00 11.0 0.00011685 -8065.4185631578 -1.01E-02
9 Broy./Diag. 0.10E+00 10.7 0.00007071 -8065.4172157349 1.35E-03
10 Broy./Diag. 0.10E+00 10.6 0.00008379 -8065.4137578384 3.46E-03
11 Broy./Diag. 0.10E+00 10.8 0.00003218 -8065.4103665975 3.39E-03
12 Broy./Diag. 0.10E+00 11.0 0.00002687 -8065.4097997037 5.67E-04
13 Broy./Diag. 0.10E+00 11.3 0.00000536 -8065.4116616630 -1.86E-03
14 Broy./Diag. 0.10E+00 10.9 0.00001679 -8065.4118355753 -1.74E-04
15 Broy./Diag. 0.10E+00 11.0 0.00000348 -8065.4116197205 2.16E-04
16 Broy./Diag. 0.10E+00 11.2 0.00001354 -8065.4118070102 -1.87E-04
17 Broy./Diag. 0.10E+00 11.8 0.00000137 -8065.4122190189 -4.12E-04
18 Broy./Diag. 0.10E+00 11.4 0.00000927 -8065.4120741202 1.45E-04
19 Broy./Diag. 0.10E+00 10.8 0.00000272 -8065.4118608590 2.13E-04
20 Broy./Diag. 0.10E+00 11.1 0.00000468 -8065.4117557402 1.05E-04
21 Broy./Diag. 0.10E+00 11.2 0.00000271 -8065.4117736457 -1.79E-05
22 Broy./Diag. 0.10E+00 11.8 0.00000228 -8065.4120305343 -2.57E-04
23 Broy./Diag. 0.10E+00 11.0 0.00000267 -8065.4121377908 -1.07E-04
24 Broy./Diag. 0.10E+00 11.3 0.00000082 -8065.4120537610 8.40E-05
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -2015.9997266668 0.0002733332
Core density on regular grids: 2015.9999819771 -0.0000180229
Total charge density on r-space grids: 0.0002553103
Total charge density g-space grids: 0.0002553103
Overlap energy of the core charge distribution: 0.00001364271477
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.07348532668220
Hartree energy: 1542.70658552373948
Exchange-correlation energy: -1375.02542535160319
Dispersion energy: -1.56171445859809
DFT+U energy: 11.28125439124532
Total energy: -8065.41205376100788
Integrated absolute spin density : 0.0001081169
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.378886 5.378886 0.242228 -0.000000
2 O 2 3.239019 3.239019 -0.478038 0.000000
3 O 2 3.231903 3.231902 -0.463805 0.000001
4 Cu 1 5.414338 5.414338 0.171324 -0.000000
5 Cu 1 5.412744 5.412744 0.174511 -0.000000
6 Cu 1 5.413199 5.413199 0.173601 -0.000000
7 O 2 3.241578 3.241578 -0.483156 0.000000
8 Cu 1 5.291992 5.291992 0.416016 0.000000
9 Cu 1 5.385207 5.385207 0.229585 0.000000
10 Cu 1 5.397976 5.397975 0.204049 0.000000
11 Cu 1 5.387481 5.387481 0.225038 -0.000000
12 O 2 3.234281 3.234281 -0.468563 -0.000000
13 Cu 1 5.412809 5.412809 0.174382 -0.000000
14 Cu 1 5.412398 5.412398 0.175204 -0.000000
15 O 2 3.241682 3.241682 -0.483363 0.000000
16 Cu 1 5.413192 5.413192 0.173616 -0.000000
17 Cu 1 5.412944 5.412944 0.174112 -0.000000
18 Cu 1 5.412635 5.412636 0.174729 -0.000000
19 O 2 3.241808 3.241808 -0.483616 0.000001
20 Cu 1 5.292695 5.292695 0.414609 0.000000
21 Cu 1 5.388062 5.388062 0.223876 0.000000
22 Cu 1 5.385939 5.385939 0.228122 -0.000000
23 Cu 1 5.390554 5.390554 0.218892 -0.000000
24 O 2 3.232911 3.232911 -0.465821 0.000000
25 Cu 1 5.374947 5.374947 0.250106 -0.000000
26 O 2 3.239325 3.239325 -0.478649 -0.000000
27 O 2 3.235459 3.235459 -0.470917 0.000000
28 Cu 1 5.291633 5.291634 0.416733 -0.000000
29 Cu 1 5.388765 5.388765 0.222470 -0.000000
30 Cu 1 5.398517 5.398517 0.202966 0.000000
31 Cu 1 5.389681 5.389681 0.220638 0.000000
32 O 2 3.232870 3.232870 -0.465741 0.000000
33 Cu 1 5.380621 5.380621 0.238758 -0.000000
34 O 2 3.239520 3.239520 -0.479040 0.000000
35 O 2 3.230467 3.230467 -0.460934 0.000000
36 Cu 1 5.412734 5.412734 0.174531 -0.000000
37 O 2 3.230528 3.230528 -0.461056 0.000000
38 Cu 1 5.414060 5.414060 0.171879 -0.000000
39 Cu 1 5.413615 5.413615 0.172770 0.000000
40 Cu 1 5.412838 5.412838 0.174324 -0.000000
41 O 2 3.241568 3.241567 -0.483135 0.000000
42 Cu 1 5.291495 5.291496 0.417009 -0.000000
43 Cu 1 5.390340 5.390341 0.219319 -0.000000
44 Cu 1 5.393825 5.393825 0.212350 0.000000
45 Cu 1 5.391866 5.391866 0.216267 -0.000000
46 O 2 3.232829 3.232829 -0.465658 0.000000
47 Cu 1 5.378217 5.378218 0.243565 -0.000001
48 O 2 3.239543 3.239543 -0.479086 0.000000
49 Cu 1 5.412931 5.412931 0.174139 -0.000000
50 Cu 1 5.412189 5.412189 0.175621 -0.000000
51 O 2 3.241603 3.241603 -0.483207 0.000000
52 Cu 1 5.292082 5.292082 0.415837 0.000000
53 Cu 1 5.385566 5.385567 0.228867 -0.000000
54 Cu 1 5.388722 5.388722 0.222556 0.000001
55 Cu 1 5.388390 5.388390 0.223221 0.000000
56 O 2 3.234476 3.234476 -0.468952 -0.000000
57 Cu 1 5.377905 5.377906 0.244189 -0.000000
58 O 2 3.239768 3.239768 -0.479537 0.000000
59 O 2 3.236335 3.236335 -0.472670 0.000000
60 Cu 1 5.414055 5.414055 0.171891 -0.000000
61 Cu 1 5.413541 5.413541 0.172918 -0.000000
62 Cu 1 5.413001 5.413001 0.173998 -0.000000
63 O 2 3.241569 3.241568 -0.483137 0.000000
64 Cu 1 5.384318 5.384319 0.231363 -0.000001
65 O 2 3.240172 3.240171 -0.480343 0.000000
66 O 2 3.231829 3.231828 -0.463657 0.000000
67 Cu 1 5.413187 5.413187 0.173625 -0.000000
68 Cu 1 5.290922 5.290922 0.418156 -0.000000
69 Cu 1 5.390568 5.390568 0.218864 -0.000000
70 Cu 1 5.399592 5.399592 0.200816 0.000000
71 Cu 1 5.392351 5.392352 0.215297 -0.000000
72 O 2 3.231588 3.231588 -0.463176 0.000000
73 Cu 1 5.389772 5.389772 0.220456 0.000000
74 Cu 1 5.371021 5.371022 0.257957 -0.000000
75 O 2 3.239099 3.239099 -0.478198 -0.000000
76 O 2 3.232538 3.232537 -0.465075 0.000000
77 Cu 1 5.377067 5.377067 0.245866 0.000000
78 O 2 3.239534 3.239534 -0.479068 0.000000
79 O 2 3.232711 3.232711 -0.465422 -0.000000
80 Cu 1 5.390764 5.390763 0.218473 0.000000
81 O 2 3.229121 3.229121 -0.458242 -0.000000
82 Cu 1 5.387199 5.387199 0.225603 0.000000
83 Cu 1 5.380652 5.380652 0.238696 0.000000
84 O 2 3.239673 3.239673 -0.479346 -0.000000
85 Cu 1 5.292091 5.292092 0.415817 -0.000000
86 Cu 1 5.396489 5.396489 0.207022 -0.000000
87 Cu 1 5.389658 5.389659 0.220683 -0.000000
88 O 2 3.232446 3.232446 -0.464893 0.000000
89 Cu 1 5.413733 5.413733 0.172534 -0.000000
90 Cu 1 5.412672 5.412673 0.174655 -0.000000
91 Cu 1 5.412714 5.412714 0.174572 -0.000000
92 O 2 3.241640 3.241640 -0.483280 0.000001
93 Cu 1 5.413339 5.413339 0.173322 -0.000000
94 Cu 1 5.412379 5.412379 0.175242 -0.000000
95 O 2 3.241696 3.241696 -0.483392 0.000000
96 Cu 1 5.414026 5.414026 0.171949 -0.000000
97 Cu 1 5.413480 5.413480 0.173041 -0.000000
98 Cu 1 5.413162 5.413163 0.173675 -0.000000
99 O 2 3.241574 3.241573 -0.483147 0.000000
100 Cu 1 5.291990 5.291990 0.416020 0.000000
101 Cu 1 5.388655 5.388655 0.222690 0.000000
102 Cu 1 5.390483 5.390483 0.219033 -0.000000
103 O 2 3.233574 3.233574 -0.467147 -0.000000
104 Cu 1 5.412984 5.412984 0.174032 -0.000000
105 Cu 1 5.290999 5.290999 0.418001 0.000000
106 Cu 1 5.400103 5.400102 0.199795 0.000000
107 Cu 1 5.389634 5.389634 0.220732 -0.000001
108 O 2 3.233646 3.233646 -0.467292 0.000000
109 Cu 1 5.361055 5.361055 0.277891 -0.000000
110 Cu 1 5.394360 5.394359 0.211281 0.000001
111 Cu 1 5.364368 5.364367 0.271265 0.000001
112 O 2 3.230929 3.230930 -0.461859 -0.000000
113 Cu 1 5.394008 5.394009 0.211983 -0.000000
114 Cu 1 5.409033 5.409033 0.181935 0.000000
115 Cu 1 5.385959 5.385960 0.228081 -0.000000
116 Cu 1 5.406593 5.406593 0.186815 -0.000000
117 O 2 3.248793 3.248793 -0.497586 0.000000
118 Cu 1 5.311456 5.311456 0.377087 0.000000
119 O 2 3.236443 3.236443 -0.472887 -0.000000
120 Cu 1 5.372986 5.372986 0.254028 -0.000000
121 Cu 1 5.327403 5.327403 0.345193 -0.000000
122 O 2 3.228911 3.228910 -0.457821 0.000000
123 Cu 1 5.385142 5.385142 0.229715 -0.000000
124 Cu 1 5.388132 5.388132 0.223736 -0.000000
125 Cu 1 5.397696 5.397696 0.204608 -0.000000
126 O 2 3.228891 3.228891 -0.457782 0.000000
127 Cu 1 5.381523 5.381523 0.236955 -0.000000
128 Cu 1 5.398844 5.398844 0.202312 0.000000
129 Cu 1 5.398371 5.398371 0.203258 -0.000001
130 O 2 3.247936 3.247936 -0.495872 0.000000
131 Cu 1 5.360954 5.360954 0.278093 0.000000
132 Cu 1 5.368927 5.368927 0.262147 -0.000000
133 Cu 1 5.374124 5.374125 0.251751 -0.000000
134 O 2 3.230977 3.230977 -0.461954 -0.000000
135 Cu 1 5.396042 5.396042 0.207916 0.000000
136 Cu 1 5.407126 5.407127 0.185747 -0.000000
137 Cu 1 5.394765 5.394766 0.210469 -0.000000
138 Cu 1 5.409013 5.409012 0.181975 0.000000
139 O 2 3.249264 3.249264 -0.498529 0.000000
140 Cu 1 5.304314 5.304314 0.391372 0.000000
141 O 2 3.232931 3.232931 -0.465862 0.000000
142 Cu 1 5.399094 5.399094 0.201811 0.000000
143 Cu 1 5.399808 5.399808 0.200384 -0.000000
144 Cu 1 5.367601 5.367601 0.264799 0.000000
145 Cu 1 5.406059 5.406059 0.187882 -0.000000
146 O 2 3.244425 3.244425 -0.488850 -0.000000
147 Cu 1 5.356927 5.356927 0.286146 -0.000000
148 O 2 3.233935 3.233935 -0.467870 -0.000000
149 O 2 3.238244 3.238244 -0.476488 -0.000000
150 Cu 1 5.356467 5.356467 0.287066 0.000000
151 Cu 1 5.382736 5.382736 0.234528 0.000000
152 Cu 1 5.373804 5.373804 0.252393 0.000000
153 O 2 3.228534 3.228534 -0.457069 0.000000
154 Cu 1 5.320637 5.320636 0.358727 0.000000
155 O 2 3.234750 3.234750 -0.469500 -0.000000
156 O 2 3.242559 3.242560 -0.485119 -0.000001
157 Cu 1 5.368102 5.368102 0.263796 -0.000000
158 Cu 1 5.393040 5.393039 0.213921 0.000000
159 Cu 1 5.376958 5.376957 0.246085 0.000000
160 Cu 1 5.387183 5.387183 0.225635 -0.000000
161 O 2 3.227225 3.227225 -0.454451 -0.000000
162 Cu 1 5.381084 5.381084 0.237832 0.000000
163 Cu 1 5.395781 5.395782 0.208437 -0.000001
164 Cu 1 5.397494 5.397494 0.205012 -0.000001
165 O 2 3.246635 3.246634 -0.493269 0.000000
166 Cu 1 5.357233 5.357233 0.285535 0.000000
167 Cu 1 5.395671 5.395671 0.208657 -0.000000
168 Cu 1 5.364238 5.364238 0.271524 -0.000000
169 O 2 3.229759 3.229758 -0.459517 0.000001
170 Cu 1 5.392521 5.392521 0.214958 0.000000
171 Cu 1 5.396832 5.396832 0.206337 0.000000
172 Cu 1 5.396028 5.396028 0.207944 0.000000
173 Cu 1 5.379743 5.379743 0.240514 0.000000
174 O 2 3.249577 3.249577 -0.499154 0.000000
175 Cu 1 5.304359 5.304359 0.391283 0.000000
176 O 2 3.229478 3.229478 -0.458956 -0.000000
177 O 2 3.235521 3.235520 -0.471041 0.000002
178 Cu 1 5.316494 5.316494 0.367011 -0.000000
179 O 2 3.234821 3.234821 -0.469642 0.000001
180 O 2 3.244405 3.244407 -0.488812 -0.000002
181 Cu 1 5.376783 5.376783 0.246434 0.000000
182 O 2 3.232801 3.232801 -0.465602 0.000000
183 Cu 1 5.393207 5.393207 0.213586 -0.000000
184 Cu 1 5.405856 5.405856 0.188289 0.000000
185 Cu 1 5.382388 5.382388 0.235223 -0.000000
186 Cu 1 5.395304 5.395304 0.209391 -0.000000
187 O 2 3.246565 3.246565 -0.493130 0.000001
188 O 2 3.242467 3.242467 -0.484934 0.000000
189 Cu 1 5.381687 5.381687 0.236626 -0.000000
190 Cu 1 5.308152 5.308152 0.383697 0.000000
191 O 2 3.235364 3.235365 -0.470729 -0.000000
192 Cu 1 5.380384 5.380384 0.239232 0.000000
193 O 2 3.229741 3.229741 -0.459482 -0.000000
194 Cu 1 5.392080 5.392080 0.215840 0.000000
195 Cu 1 5.391138 5.391139 0.217723 -0.000000
196 Cu 1 5.397055 5.397055 0.205890 -0.000000
197 O 2 3.248696 3.248696 -0.497393 0.000000
198 Cu 1 5.397263 5.397263 0.205474 -0.000000
199 Cu 1 5.386063 5.386063 0.227874 0.000000
200 Cu 1 5.369934 5.369935 0.260131 -0.000000
201 Cu 1 5.403220 5.403220 0.193561 0.000000
202 O 2 3.249211 3.249210 -0.498421 0.000000
203 Cu 1 5.324431 5.324431 0.351137 -0.000000
204 O 2 3.225563 3.225563 -0.451126 -0.000000
205 O 2 3.235967 3.235967 -0.471934 0.000001
206 Cu 1 5.358889 5.358888 0.282223 0.000000
207 O 2 3.229102 3.229103 -0.458205 -0.000000
208 Cu 1 5.381205 5.381205 0.237590 0.000000
209 Cu 1 5.388113 5.388113 0.223774 -0.000000
210 Cu 1 5.384746 5.384746 0.230508 0.000000
211 Cu 1 5.388121 5.388120 0.223759 0.000000
212 Cu 1 5.375699 5.375698 0.248603 0.000000
213 Cu 1 5.368656 5.368656 0.262688 0.000000
214 O 2 3.240226 3.240227 -0.480454 -0.000001
215 O 2 3.235369 3.235370 -0.470740 -0.000001
216 O 2 3.245045 3.245044 -0.490089 0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.692 5.692 -0.000 -0.384
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.627 2.627 0.000 0.746
4 Cu 1 11.000 5.714 5.714 -0.000 -0.428
5 Cu 1 11.000 5.714 5.714 -0.000 -0.427
6 Cu 1 11.000 5.714 5.714 -0.000 -0.427
7 O 2 6.000 2.735 2.735 0.000 0.530
8 Cu 1 11.000 5.498 5.498 -0.000 0.004
9 Cu 1 11.000 5.690 5.690 -0.000 -0.381
10 Cu 1 11.000 5.687 5.687 -0.000 -0.375
11 Cu 1 11.000 5.691 5.691 -0.000 -0.382
12 O 2 6.000 2.621 2.621 0.000 0.759
13 Cu 1 11.000 5.714 5.714 -0.000 -0.427
14 Cu 1 11.000 5.714 5.714 -0.000 -0.427
15 O 2 6.000 2.735 2.735 0.000 0.530
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.714 5.714 -0.000 -0.427
18 Cu 1 11.000 5.714 5.714 -0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 -0.000 0.002
21 Cu 1 11.000 5.688 5.688 -0.000 -0.376
22 Cu 1 11.000 5.689 5.689 -0.000 -0.377
23 Cu 1 11.000 5.689 5.689 -0.000 -0.379
24 O 2 6.000 2.621 2.621 0.000 0.759
25 Cu 1 11.000 5.693 5.693 -0.000 -0.387
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.629 2.629 0.000 0.743
28 Cu 1 11.000 5.498 5.498 -0.000 0.004
29 Cu 1 11.000 5.691 5.691 -0.000 -0.381
30 Cu 1 11.000 5.687 5.687 -0.000 -0.375
31 Cu 1 11.000 5.690 5.690 -0.000 -0.380
32 O 2 6.000 2.621 2.621 0.000 0.759
33 Cu 1 11.000 5.687 5.687 -0.000 -0.374
34 O 2 6.000 2.620 2.620 0.000 0.760
35 O 2 6.000 2.627 2.627 0.000 0.746
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.629 2.629 0.000 0.743
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.713 5.713 -0.000 -0.427
41 O 2 6.000 2.735 2.735 0.000 0.530
42 Cu 1 11.000 5.498 5.498 -0.000 0.004
43 Cu 1 11.000 5.691 5.691 -0.000 -0.381
44 Cu 1 11.000 5.689 5.689 -0.000 -0.378
45 Cu 1 11.000 5.691 5.691 -0.000 -0.381
46 O 2 6.000 2.621 2.621 0.000 0.759
47 Cu 1 11.000 5.690 5.690 -0.000 -0.379
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.427
50 Cu 1 11.000 5.713 5.713 -0.000 -0.427
51 O 2 6.000 2.735 2.735 0.000 0.530
52 Cu 1 11.000 5.498 5.498 -0.000 0.003
53 Cu 1 11.000 5.690 5.690 -0.000 -0.380
54 Cu 1 11.000 5.689 5.689 0.000 -0.378
55 Cu 1 11.000 5.690 5.690 -0.000 -0.380
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.694 5.694 -0.000 -0.387
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.629 2.629 0.000 0.743
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.530
64 Cu 1 11.000 5.695 5.695 -0.000 -0.391
65 O 2 6.000 2.620 2.620 0.000 0.759
66 O 2 6.000 2.627 2.627 0.000 0.747
67 Cu 1 11.000 5.714 5.714 -0.000 -0.427
68 Cu 1 11.000 5.498 5.498 -0.000 0.005
69 Cu 1 11.000 5.690 5.690 -0.000 -0.381
70 Cu 1 11.000 5.687 5.687 -0.000 -0.375
71 Cu 1 11.000 5.690 5.690 -0.000 -0.381
72 O 2 6.000 2.621 2.621 0.000 0.759
73 Cu 1 11.000 5.690 5.690 -0.000 -0.379
74 Cu 1 11.000 5.689 5.689 -0.000 -0.378
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.627 2.627 0.000 0.746
77 Cu 1 11.000 5.689 5.689 0.000 -0.379
78 O 2 6.000 2.620 2.620 0.000 0.760
79 O 2 6.000 2.627 2.627 -0.000 0.746
80 Cu 1 11.000 5.688 5.688 -0.000 -0.376
81 O 2 6.000 2.627 2.627 -0.000 0.747
82 Cu 1 11.000 5.691 5.691 -0.000 -0.383
83 Cu 1 11.000 5.685 5.685 -0.000 -0.370
84 O 2 6.000 2.620 2.620 -0.000 0.759
85 Cu 1 11.000 5.498 5.498 -0.000 0.004
86 Cu 1 11.000 5.687 5.687 -0.000 -0.374
87 Cu 1 11.000 5.691 5.691 -0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.759
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.713 5.713 -0.000 -0.427
91 Cu 1 11.000 5.713 5.713 -0.000 -0.427
92 O 2 6.000 2.735 2.735 0.000 0.530
93 Cu 1 11.000 5.714 5.714 -0.000 -0.428
94 Cu 1 11.000 5.713 5.713 -0.000 -0.427
95 O 2 6.000 2.735 2.735 0.000 0.530
96 Cu 1 11.000 5.714 5.714 -0.000 -0.428
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.689 5.689 -0.000 -0.379
102 Cu 1 11.000 5.690 5.690 -0.000 -0.379
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.427
105 Cu 1 11.000 5.498 5.498 -0.000 0.005
106 Cu 1 11.000 5.688 5.688 0.000 -0.377
107 Cu 1 11.000 5.691 5.691 -0.000 -0.383
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.642 5.642 -0.000 -0.284
110 Cu 1 11.000 5.667 5.667 0.000 -0.333
111 Cu 1 11.000 5.641 5.641 0.000 -0.282
112 O 2 6.000 2.661 2.661 -0.000 0.678
113 Cu 1 11.000 5.661 5.661 -0.000 -0.323
114 Cu 1 11.000 5.692 5.692 0.000 -0.384
115 Cu 1 11.000 5.680 5.680 -0.000 -0.360
116 Cu 1 11.000 5.696 5.696 0.000 -0.392
117 O 2 6.000 2.633 2.633 0.000 0.733
118 Cu 1 11.000 5.576 5.576 -0.000 -0.152
119 O 2 6.000 2.675 2.675 -0.000 0.651
120 Cu 1 11.000 5.691 5.691 0.000 -0.383
121 Cu 1 11.000 5.614 5.614 -0.000 -0.228
122 O 2 6.000 2.685 2.685 0.000 0.630
123 Cu 1 11.000 5.655 5.655 -0.000 -0.310
124 Cu 1 11.000 5.667 5.667 -0.000 -0.335
125 Cu 1 11.000 5.683 5.683 -0.000 -0.365
126 O 2 6.000 2.647 2.647 0.000 0.706
127 Cu 1 11.000 5.658 5.658 -0.000 -0.317
128 Cu 1 11.000 5.674 5.674 -0.000 -0.349
129 Cu 1 11.000 5.696 5.696 -0.000 -0.392
130 O 2 6.000 2.644 2.644 0.000 0.713
131 Cu 1 11.000 5.632 5.632 0.000 -0.263
132 Cu 1 11.000 5.659 5.659 -0.000 -0.319
133 Cu 1 11.000 5.652 5.652 -0.000 -0.304
134 O 2 6.000 2.660 2.660 -0.000 0.681
135 Cu 1 11.000 5.661 5.661 -0.000 -0.322
136 Cu 1 11.000 5.691 5.691 -0.000 -0.381
137 Cu 1 11.000 5.691 5.691 -0.000 -0.383
138 Cu 1 11.000 5.700 5.700 -0.000 -0.400
139 O 2 6.000 2.643 2.643 0.000 0.714
140 Cu 1 11.000 5.559 5.559 0.000 -0.118
141 O 2 6.000 2.663 2.663 0.000 0.675
142 Cu 1 11.000 5.668 5.668 0.000 -0.335
143 Cu 1 11.000 5.683 5.683 -0.000 -0.366
144 Cu 1 11.000 5.682 5.682 0.000 -0.365
145 Cu 1 11.000 5.695 5.695 -0.000 -0.391
146 O 2 6.000 2.668 2.668 -0.000 0.664
147 Cu 1 11.000 5.667 5.667 -0.000 -0.335
148 O 2 6.000 2.689 2.689 0.000 0.623
149 O 2 6.000 2.751 2.751 -0.000 0.497
150 Cu 1 11.000 5.633 5.633 0.000 -0.265
151 Cu 1 11.000 5.655 5.655 -0.000 -0.310
152 Cu 1 11.000 5.656 5.656 -0.000 -0.311
153 O 2 6.000 2.656 2.656 0.000 0.689
154 Cu 1 11.000 5.605 5.605 -0.000 -0.210
155 O 2 6.000 2.666 2.666 -0.000 0.668
156 O 2 6.000 2.758 2.758 -0.000 0.483
157 Cu 1 11.000 5.682 5.682 -0.000 -0.363
158 Cu 1 11.000 5.670 5.670 -0.000 -0.340
159 Cu 1 11.000 5.654 5.654 -0.000 -0.308
160 Cu 1 11.000 5.671 5.671 -0.000 -0.343
161 O 2 6.000 2.644 2.644 -0.000 0.712
162 Cu 1 11.000 5.659 5.659 -0.000 -0.318
163 Cu 1 11.000 5.692 5.692 -0.000 -0.385
164 Cu 1 11.000 5.692 5.692 -0.000 -0.384
165 O 2 6.000 2.638 2.638 0.000 0.724
166 Cu 1 11.000 5.644 5.644 0.000 -0.289
167 Cu 1 11.000 5.671 5.671 0.000 -0.342
168 Cu 1 11.000 5.643 5.643 -0.000 -0.285
169 O 2 6.000 2.651 2.651 0.000 0.699
170 Cu 1 11.000 5.661 5.661 -0.000 -0.322
171 Cu 1 11.000 5.680 5.680 -0.000 -0.361
172 Cu 1 11.000 5.697 5.697 0.000 -0.393
173 Cu 1 11.000 5.663 5.663 0.000 -0.326
174 O 2 6.000 2.633 2.633 0.000 0.735
175 Cu 1 11.000 5.575 5.575 -0.000 -0.150
176 O 2 6.000 2.671 2.671 -0.000 0.658
177 O 2 6.000 2.739 2.739 0.000 0.523
178 Cu 1 11.000 5.585 5.585 0.000 -0.169
179 O 2 6.000 2.641 2.641 0.000 0.719
180 O 2 6.000 2.726 2.726 -0.000 0.548
181 Cu 1 11.000 5.642 5.642 -0.000 -0.285
182 O 2 6.000 2.656 2.656 0.000 0.688
183 Cu 1 11.000 5.661 5.661 0.000 -0.322
184 Cu 1 11.000 5.685 5.685 -0.000 -0.371
185 Cu 1 11.000 5.692 5.692 -0.000 -0.385
186 Cu 1 11.000 5.689 5.689 0.000 -0.378
187 O 2 6.000 2.634 2.634 0.000 0.733
188 O 2 6.000 2.756 2.756 0.000 0.487
189 Cu 1 11.000 5.687 5.687 0.000 -0.374
190 Cu 1 11.000 5.577 5.577 -0.000 -0.154
191 O 2 6.000 2.670 2.670 0.000 0.660
192 Cu 1 11.000 5.658 5.658 -0.000 -0.316
193 O 2 6.000 2.644 2.644 -0.000 0.712
194 Cu 1 11.000 5.660 5.660 0.000 -0.321
195 Cu 1 11.000 5.684 5.684 -0.000 -0.369
196 Cu 1 11.000 5.687 5.687 -0.000 -0.375
197 O 2 6.000 2.632 2.632 0.000 0.737
198 Cu 1 11.000 5.662 5.662 -0.000 -0.323
199 Cu 1 11.000 5.660 5.660 0.000 -0.320
200 Cu 1 11.000 5.658 5.658 0.000 -0.316
201 Cu 1 11.000 5.691 5.691 0.000 -0.381
202 O 2 6.000 2.660 2.660 0.000 0.679
203 Cu 1 11.000 5.603 5.603 -0.000 -0.206
204 O 2 6.000 2.679 2.679 0.000 0.643
205 O 2 6.000 2.744 2.744 0.000 0.513
206 Cu 1 11.000 5.638 5.638 -0.000 -0.277
207 O 2 6.000 2.660 2.660 -0.000 0.681
208 Cu 1 11.000 5.655 5.655 -0.000 -0.309
209 Cu 1 11.000 5.661 5.661 -0.000 -0.323
210 Cu 1 11.000 5.668 5.668 -0.000 -0.336
211 Cu 1 11.000 5.669 5.669 0.000 -0.338
212 Cu 1 11.000 5.662 5.662 -0.000 -0.324
213 Cu 1 11.000 5.653 5.653 0.000 -0.305
214 O 2 6.000 2.757 2.757 -0.000 0.487
215 O 2 6.000 2.751 2.751 -0.000 0.498
216 O 2 6.000 2.766 2.766 0.000 0.469
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.945 0.944 0.944 0.944 4.722
10 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.722
30 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.722
70 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.722
86 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.719
109 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.722
113 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.729
116 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.729
128 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.721
132 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.944 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.945 0.945 0.945 0.944 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.011 0.011 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.721
144 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.722
147 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.719
150 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.725
151 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.730
164 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.720
166 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.720
171 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.725
175 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.726
184 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.717
185 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.720
190 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.730
196 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.732
201 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.726
203 2 0.012 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.720
206 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.721
212 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.945 0.944 0.944 0.944 4.722
10 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.722
30 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.725
33 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.724
43 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.722
70 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.722
86 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.719
109 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.724
110 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.722
113 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.729
116 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.945 0.945 0.945 0.945 4.723
118 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.729
128 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.722
131 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.721
132 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.945 0.945 0.944 0.945 0.945 4.723
135 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.944 0.945 0.945 0.945 0.944 4.723
136 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.011 0.011 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.724
140 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.721
144 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.731
145 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.722
147 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.944 0.944 0.944 0.944 0.944 4.719
150 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.725
151 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.724
154 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.721
157 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.730
164 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.720
166 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.720
171 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.725
175 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.721
181 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.726
184 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.717
185 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.720
190 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.730
196 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.724
198 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.726
199 2 0.011 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.732
201 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.726
203 2 0.012 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.720
206 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.721
212 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.411841528227342
-------- Informations at step = 29 ------------
Optimization Method = BFGS
Total Energy = -8065.4118415282
Real energy change = -0.0005645095
Predicted change in energy = -0.0035265782
Scaling factor = 0.6901230236
Step size = 0.0596588726
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 280.443
Convergence check :
Max. step size = 0.0596588726
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0124650596
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0105860788
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0019492451
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 30
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.7 0.01051829 -8065.3975701582 -8.07E+03
2 Broy./Diag. 0.10E+00 10.6 0.00118446 -8065.6142567162 -2.17E-01
3 Broy./Diag. 0.10E+00 10.7 0.00386291 -8065.5302484313 8.40E-02
4 Broy./Diag. 0.10E+00 10.8 0.00069013 -8065.4191411491 1.11E-01
5 Broy./Diag. 0.10E+00 10.8 0.00094732 -8065.3960209738 2.31E-02
6 Broy./Diag. 0.10E+00 10.5 0.00045096 -8065.3780818720 1.79E-02
7 Broy./Diag. 0.10E+00 10.8 0.00046409 -8065.3979639244 -1.99E-02
8 Broy./Diag. 0.10E+00 11.1 0.00028143 -8065.4126177126 -1.47E-02
9 Broy./Diag. 0.10E+00 11.1 0.00014470 -8065.4109490196 1.67E-03
10 Broy./Diag. 0.10E+00 10.7 0.00017104 -8065.4057945564 5.15E-03
11 Broy./Diag. 0.10E+00 11.0 0.00003802 -8065.4001131990 5.68E-03
12 Broy./Diag. 0.10E+00 11.5 0.00008766 -8065.3989803065 1.13E-03
13 Broy./Diag. 0.10E+00 11.1 0.00000761 -8065.3999869067 -1.01E-03
14 Broy./Diag. 0.10E+00 11.6 0.00005136 -8065.4001004998 -1.14E-04
15 Broy./Diag. 0.10E+00 11.3 0.00000448 -8065.3999375088 1.63E-04
16 Broy./Diag. 0.10E+00 11.4 0.00003080 -8065.4002550245 -3.18E-04
17 Broy./Diag. 0.10E+00 11.1 0.00000268 -8065.4003937194 -1.39E-04
18 Broy./Diag. 0.10E+00 10.8 0.00000874 -8065.3999014408 4.92E-04
19 Broy./Diag. 0.10E+00 11.1 0.00000499 -8065.3992883065 6.13E-04
20 Broy./Diag. 0.10E+00 11.7 0.00000417 -8065.3991418158 1.46E-04
21 Broy./Diag. 0.10E+00 11.2 0.00000443 -8065.3992157200 -7.39E-05
22 Broy./Diag. 0.10E+00 11.4 0.00000232 -8065.3995161477 -3.00E-04
23 Broy./Diag. 0.10E+00 12.2 0.00000312 -8065.3995825846 -6.64E-05
24 Broy./Diag. 0.10E+00 11.1 0.00000108 -8065.3994440455 1.39E-04
25 Broy./Diag. 0.10E+00 11.3 0.00000313 -8065.3993008748 1.43E-04
26 Broy./Diag. 0.10E+00 11.6 0.00000055 -8065.3991527518 1.48E-04
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -2015.9997267366 0.0002732634
Core density on regular grids: 2015.9999819784 -0.0000180216
Total charge density on r-space grids: 0.0002552418
Total charge density g-space grids: 0.0002552418
Overlap energy of the core charge distribution: 0.00001349555828
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.12885096274294
Hartree energy: 1542.68985210132496
Exchange-correlation energy: -1375.05415740378521
Dispersion energy: -1.56532357262019
DFT+U energy: 11.28786450013083
Total energy: -8065.39915275183739
Integrated absolute spin density : 0.0001186481
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.378391 5.378391 0.243218 0.000000
2 O 2 3.238746 3.238746 -0.477492 0.000000
3 O 2 3.231052 3.231052 -0.462104 0.000000
4 Cu 1 5.414477 5.414477 0.171046 -0.000000
5 Cu 1 5.412999 5.413000 0.174001 -0.000000
6 Cu 1 5.413327 5.413328 0.173345 -0.000000
7 O 2 3.241564 3.241564 -0.483128 0.000001
8 Cu 1 5.292185 5.292185 0.415631 0.000000
9 Cu 1 5.385626 5.385626 0.228748 0.000000
10 Cu 1 5.398281 5.398281 0.203439 -0.000000
11 Cu 1 5.387165 5.387164 0.225671 0.000000
12 O 2 3.234038 3.234038 -0.468076 -0.000000
13 Cu 1 5.412712 5.412712 0.174576 0.000000
14 Cu 1 5.412450 5.412450 0.175101 -0.000000
15 O 2 3.241642 3.241642 -0.483284 0.000000
16 Cu 1 5.413206 5.413206 0.173589 0.000000
17 Cu 1 5.412802 5.412802 0.174396 -0.000000
18 Cu 1 5.412650 5.412650 0.174701 0.000000
19 O 2 3.241803 3.241803 -0.483605 0.000000
20 Cu 1 5.292900 5.292900 0.414200 0.000000
21 Cu 1 5.387773 5.387773 0.224454 -0.000000
22 Cu 1 5.385863 5.385863 0.228274 -0.000000
23 Cu 1 5.391153 5.391154 0.217693 -0.000000
24 O 2 3.232984 3.232984 -0.465968 0.000000
25 Cu 1 5.376095 5.376095 0.247810 0.000000
26 O 2 3.239416 3.239417 -0.478833 -0.000000
27 O 2 3.234750 3.234750 -0.469500 -0.000000
28 Cu 1 5.291772 5.291772 0.416457 -0.000000
29 Cu 1 5.388946 5.388946 0.222108 -0.000000
30 Cu 1 5.398908 5.398908 0.202183 0.000000
31 Cu 1 5.390428 5.390428 0.219144 -0.000001
32 O 2 3.232621 3.232620 -0.465241 0.000000
33 Cu 1 5.382508 5.382508 0.234984 0.000000
34 O 2 3.239822 3.239822 -0.479644 -0.000000
35 O 2 3.230091 3.230091 -0.460182 -0.000000
36 Cu 1 5.412714 5.412715 0.174571 -0.000000
37 O 2 3.229962 3.229962 -0.459924 0.000000
38 Cu 1 5.414214 5.414214 0.171572 -0.000000
39 Cu 1 5.413632 5.413632 0.172736 -0.000000
40 Cu 1 5.412947 5.412947 0.174107 -0.000000
41 O 2 3.241507 3.241507 -0.483015 0.000000
42 Cu 1 5.291321 5.291322 0.417357 -0.000000
43 Cu 1 5.392478 5.392478 0.215044 0.000000
44 Cu 1 5.395457 5.395457 0.209087 0.000000
45 Cu 1 5.393141 5.393142 0.213717 -0.000001
46 O 2 3.232098 3.232098 -0.464196 0.000000
47 Cu 1 5.378661 5.378661 0.242678 0.000000
48 O 2 3.239452 3.239452 -0.478904 0.000000
49 Cu 1 5.412915 5.412915 0.174170 0.000000
50 Cu 1 5.412006 5.412006 0.175988 -0.000000
51 O 2 3.241602 3.241602 -0.483204 0.000000
52 Cu 1 5.292375 5.292375 0.415251 -0.000000
53 Cu 1 5.385361 5.385361 0.229278 0.000000
54 Cu 1 5.387804 5.387805 0.224391 -0.000000
55 Cu 1 5.388525 5.388525 0.222950 0.000000
56 O 2 3.234291 3.234292 -0.468583 -0.000000
57 Cu 1 5.379144 5.379144 0.241712 -0.000000
58 O 2 3.239894 3.239894 -0.479787 0.000000
59 O 2 3.235353 3.235353 -0.470706 -0.000000
60 Cu 1 5.414388 5.414389 0.171223 -0.000000
61 Cu 1 5.413610 5.413610 0.172780 -0.000000
62 Cu 1 5.413147 5.413147 0.173706 -0.000000
63 O 2 3.241536 3.241535 -0.483070 0.000001
64 Cu 1 5.385698 5.385697 0.228605 0.000001
65 O 2 3.240046 3.240046 -0.480092 -0.000000
66 O 2 3.230865 3.230865 -0.461731 -0.000000
67 Cu 1 5.413190 5.413190 0.173619 -0.000000
68 Cu 1 5.291043 5.291043 0.417914 -0.000000
69 Cu 1 5.392113 5.392113 0.215774 0.000000
70 Cu 1 5.400136 5.400136 0.199728 0.000001
71 Cu 1 5.392143 5.392143 0.215713 -0.000000
72 O 2 3.231051 3.231051 -0.462102 -0.000000
73 Cu 1 5.389558 5.389558 0.220884 -0.000000
74 Cu 1 5.370388 5.370387 0.259225 0.000001
75 O 2 3.238977 3.238977 -0.477954 -0.000000
76 O 2 3.231583 3.231583 -0.463166 -0.000000
77 Cu 1 5.378299 5.378298 0.243403 0.000000
78 O 2 3.239702 3.239701 -0.479403 0.000000
79 O 2 3.233248 3.233247 -0.466495 0.000001
80 Cu 1 5.392193 5.392193 0.215614 -0.000000
81 O 2 3.228003 3.228004 -0.456007 -0.000001
82 Cu 1 5.387977 5.387977 0.224046 0.000000
83 Cu 1 5.381967 5.381967 0.236066 0.000000
84 O 2 3.239680 3.239680 -0.479360 0.000000
85 Cu 1 5.292181 5.292181 0.415637 0.000000
86 Cu 1 5.397064 5.397064 0.205871 0.000000
87 Cu 1 5.390359 5.390358 0.219283 0.000000
88 O 2 3.232216 3.232216 -0.464432 -0.000000
89 Cu 1 5.413999 5.413999 0.172002 0.000000
90 Cu 1 5.412796 5.412796 0.174408 -0.000000
91 Cu 1 5.412906 5.412906 0.174188 0.000000
92 O 2 3.241602 3.241602 -0.483204 -0.000000
93 Cu 1 5.413391 5.413392 0.173217 -0.000000
94 Cu 1 5.412372 5.412372 0.175256 0.000000
95 O 2 3.241653 3.241653 -0.483307 0.000000
96 Cu 1 5.414117 5.414117 0.171766 -0.000000
97 Cu 1 5.413549 5.413549 0.172901 0.000000
98 Cu 1 5.413109 5.413109 0.173783 -0.000000
99 O 2 3.241545 3.241545 -0.483089 0.000000
100 Cu 1 5.291940 5.291941 0.416119 -0.000000
101 Cu 1 5.389438 5.389438 0.221125 0.000000
102 Cu 1 5.390950 5.390950 0.218101 -0.000000
103 O 2 3.233385 3.233384 -0.466769 0.000000
104 Cu 1 5.412825 5.412825 0.174350 0.000000
105 Cu 1 5.290975 5.290975 0.418050 0.000000
106 Cu 1 5.401030 5.401030 0.197940 0.000000
107 Cu 1 5.389672 5.389672 0.220657 -0.000000
108 O 2 3.233386 3.233386 -0.466772 -0.000000
109 Cu 1 5.358609 5.358610 0.282780 -0.000001
110 Cu 1 5.396857 5.396857 0.206286 0.000000
111 Cu 1 5.362562 5.362562 0.274877 0.000000
112 O 2 3.230688 3.230688 -0.461375 0.000000
113 Cu 1 5.393858 5.393858 0.212285 0.000000
114 Cu 1 5.409377 5.409377 0.181246 -0.000000
115 Cu 1 5.385071 5.385071 0.229858 -0.000000
116 Cu 1 5.404207 5.404207 0.191586 -0.000000
117 O 2 3.247854 3.247854 -0.495707 -0.000000
118 Cu 1 5.311779 5.311779 0.376441 0.000000
119 O 2 3.236222 3.236222 -0.472444 0.000000
120 Cu 1 5.371784 5.371784 0.256431 0.000000
121 Cu 1 5.333557 5.333558 0.332885 -0.000000
122 O 2 3.229292 3.229291 -0.458583 0.000000
123 Cu 1 5.384313 5.384312 0.231375 0.000001
124 Cu 1 5.387880 5.387879 0.224241 0.000001
125 Cu 1 5.399081 5.399080 0.201839 0.000000
126 O 2 3.228239 3.228240 -0.456479 -0.000001
127 Cu 1 5.380479 5.380479 0.239042 -0.000000
128 Cu 1 5.400130 5.400131 0.199739 -0.000000
129 Cu 1 5.400964 5.400965 0.198071 -0.000000
130 O 2 3.248276 3.248276 -0.496551 0.000000
131 Cu 1 5.360217 5.360218 0.279565 -0.000000
132 Cu 1 5.368510 5.368509 0.262980 0.000001
133 Cu 1 5.373251 5.373250 0.253498 0.000001
134 O 2 3.229254 3.229255 -0.458508 -0.000001
135 Cu 1 5.396259 5.396258 0.207483 0.000001
136 Cu 1 5.407382 5.407382 0.185236 0.000000
137 Cu 1 5.394066 5.394066 0.211869 0.000000
138 Cu 1 5.411087 5.411087 0.177826 0.000000
139 O 2 3.247477 3.247477 -0.494953 0.000000
140 Cu 1 5.305145 5.305146 0.389709 -0.000001
141 O 2 3.233865 3.233865 -0.467730 -0.000000
142 Cu 1 5.395075 5.395074 0.209851 0.000000
143 Cu 1 5.398506 5.398506 0.202989 0.000000
144 Cu 1 5.368186 5.368185 0.263629 0.000000
145 Cu 1 5.406133 5.406132 0.187735 0.000000
146 O 2 3.241008 3.241009 -0.482017 -0.000001
147 Cu 1 5.366235 5.366235 0.267530 0.000000
148 O 2 3.233580 3.233580 -0.467160 -0.000000
149 O 2 3.238133 3.238133 -0.476266 -0.000000
150 Cu 1 5.358544 5.358544 0.282912 -0.000000
151 Cu 1 5.384235 5.384236 0.231529 -0.000000
152 Cu 1 5.367322 5.367322 0.265355 -0.000000
153 O 2 3.227217 3.227217 -0.454433 0.000000
154 Cu 1 5.325208 5.325208 0.349585 0.000000
155 O 2 3.234843 3.234844 -0.469687 -0.000001
156 O 2 3.244063 3.244063 -0.488126 0.000000
157 Cu 1 5.368225 5.368225 0.263550 -0.000000
158 Cu 1 5.392170 5.392170 0.215660 0.000001
159 Cu 1 5.373452 5.373451 0.253097 0.000000
160 Cu 1 5.390652 5.390652 0.218696 -0.000000
161 O 2 3.224672 3.224672 -0.449344 -0.000000
162 Cu 1 5.379830 5.379830 0.240340 0.000000
163 Cu 1 5.398160 5.398160 0.203681 -0.000000
164 Cu 1 5.397640 5.397640 0.204720 -0.000000
165 O 2 3.244689 3.244688 -0.489377 0.000000
166 Cu 1 5.354506 5.354507 0.290987 -0.000001
167 Cu 1 5.397576 5.397576 0.204848 -0.000000
168 Cu 1 5.357481 5.357482 0.285037 -0.000001
169 O 2 3.229387 3.229387 -0.458774 0.000001
170 Cu 1 5.392844 5.392844 0.214312 -0.000000
171 Cu 1 5.399012 5.399012 0.201976 -0.000000
172 Cu 1 5.397051 5.397051 0.205898 -0.000000
173 Cu 1 5.374824 5.374824 0.250353 -0.000000
174 O 2 3.251525 3.251525 -0.503050 -0.000000
175 Cu 1 5.304298 5.304298 0.391404 -0.000000
176 O 2 3.228978 3.228978 -0.457956 -0.000000
177 O 2 3.234709 3.234709 -0.469419 -0.000000
178 Cu 1 5.319432 5.319432 0.361135 -0.000000
179 O 2 3.234834 3.234834 -0.469668 0.000000
180 O 2 3.245295 3.245295 -0.490590 0.000001
181 Cu 1 5.375919 5.375919 0.248161 0.000000
182 O 2 3.231332 3.231333 -0.462666 -0.000001
183 Cu 1 5.394314 5.394314 0.211371 0.000000
184 Cu 1 5.405543 5.405542 0.188915 0.000000
185 Cu 1 5.382144 5.382143 0.235713 0.000000
186 Cu 1 5.393936 5.393937 0.212127 -0.000001
187 O 2 3.245534 3.245534 -0.491068 -0.000000
188 O 2 3.244991 3.244991 -0.489981 0.000000
189 Cu 1 5.381218 5.381217 0.237565 0.000000
190 Cu 1 5.309490 5.309490 0.381021 0.000000
191 O 2 3.235997 3.235997 -0.471994 -0.000000
192 Cu 1 5.381890 5.381890 0.236219 -0.000000
193 O 2 3.227624 3.227625 -0.455249 -0.000001
194 Cu 1 5.388646 5.388646 0.222708 -0.000001
195 Cu 1 5.388366 5.388366 0.223269 -0.000000
196 Cu 1 5.396043 5.396043 0.207914 0.000000
197 O 2 3.247828 3.247828 -0.495655 -0.000000
198 Cu 1 5.397484 5.397484 0.205032 -0.000000
199 Cu 1 5.389590 5.389591 0.220819 -0.000000
200 Cu 1 5.369870 5.369870 0.260260 -0.000000
201 Cu 1 5.398103 5.398103 0.203793 -0.000000
202 O 2 3.249062 3.249061 -0.498123 0.000000
203 Cu 1 5.325924 5.325924 0.348152 0.000000
204 O 2 3.226513 3.226513 -0.453026 0.000000
205 O 2 3.234442 3.234442 -0.468885 0.000000
206 Cu 1 5.361475 5.361476 0.277050 -0.000001
207 O 2 3.228186 3.228186 -0.456372 0.000000
208 Cu 1 5.384447 5.384446 0.231107 0.000001
209 Cu 1 5.388513 5.388513 0.222975 0.000000
210 Cu 1 5.387737 5.387736 0.224528 0.000001
211 Cu 1 5.381620 5.381619 0.236761 0.000000
212 Cu 1 5.373331 5.373330 0.253339 0.000001
213 Cu 1 5.366218 5.366218 0.267564 -0.000001
214 O 2 3.242770 3.242771 -0.485541 -0.000000
215 O 2 3.235729 3.235729 -0.471459 0.000000
216 O 2 3.246053 3.246054 -0.492107 -0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.689 5.689 -0.000 -0.378
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.626 2.626 0.000 0.748
4 Cu 1 11.000 5.714 5.714 -0.000 -0.428
5 Cu 1 11.000 5.714 5.714 -0.000 -0.427
6 Cu 1 11.000 5.714 5.714 -0.000 -0.427
7 O 2 6.000 2.735 2.735 0.000 0.530
8 Cu 1 11.000 5.498 5.498 -0.000 0.004
9 Cu 1 11.000 5.690 5.690 0.000 -0.381
10 Cu 1 11.000 5.687 5.687 0.000 -0.374
11 Cu 1 11.000 5.691 5.691 -0.000 -0.382
12 O 2 6.000 2.621 2.621 -0.000 0.759
13 Cu 1 11.000 5.714 5.714 0.000 -0.427
14 Cu 1 11.000 5.714 5.714 -0.000 -0.427
15 O 2 6.000 2.735 2.735 0.000 0.530
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.714 5.714 -0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.688 5.688 -0.000 -0.375
22 Cu 1 11.000 5.689 5.689 -0.000 -0.377
23 Cu 1 11.000 5.690 5.690 -0.000 -0.379
24 O 2 6.000 2.621 2.621 0.000 0.759
25 Cu 1 11.000 5.695 5.695 0.000 -0.390
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.628 2.628 -0.000 0.744
28 Cu 1 11.000 5.498 5.498 -0.000 0.004
29 Cu 1 11.000 5.691 5.691 -0.000 -0.381
30 Cu 1 11.000 5.686 5.686 0.000 -0.373
31 Cu 1 11.000 5.690 5.690 -0.000 -0.380
32 O 2 6.000 2.620 2.620 0.000 0.759
33 Cu 1 11.000 5.690 5.690 0.000 -0.379
34 O 2 6.000 2.620 2.620 -0.000 0.760
35 O 2 6.000 2.627 2.627 0.000 0.745
36 Cu 1 11.000 5.714 5.714 -0.000 -0.427
37 O 2 6.000 2.629 2.629 -0.000 0.743
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.427
41 O 2 6.000 2.735 2.735 0.000 0.530
42 Cu 1 11.000 5.498 5.498 -0.000 0.004
43 Cu 1 11.000 5.690 5.690 0.000 -0.380
44 Cu 1 11.000 5.689 5.689 0.000 -0.377
45 Cu 1 11.000 5.691 5.691 -0.000 -0.382
46 O 2 6.000 2.621 2.621 0.000 0.759
47 Cu 1 11.000 5.688 5.688 0.000 -0.376
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.427
50 Cu 1 11.000 5.713 5.713 -0.000 -0.427
51 O 2 6.000 2.735 2.735 0.000 0.530
52 Cu 1 11.000 5.498 5.498 -0.000 0.003
53 Cu 1 11.000 5.690 5.690 0.000 -0.380
54 Cu 1 11.000 5.689 5.689 -0.000 -0.378
55 Cu 1 11.000 5.690 5.690 0.000 -0.380
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.694 5.694 0.000 -0.389
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.628 2.628 -0.000 0.744
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.530
64 Cu 1 11.000 5.694 5.694 0.000 -0.388
65 O 2 6.000 2.620 2.620 -0.000 0.759
66 O 2 6.000 2.626 2.626 -0.000 0.749
67 Cu 1 11.000 5.714 5.714 0.000 -0.427
68 Cu 1 11.000 5.498 5.498 -0.000 0.005
69 Cu 1 11.000 5.690 5.690 0.000 -0.380
70 Cu 1 11.000 5.686 5.686 0.000 -0.372
71 Cu 1 11.000 5.690 5.690 -0.000 -0.381
72 O 2 6.000 2.620 2.620 -0.000 0.759
73 Cu 1 11.000 5.690 5.690 -0.000 -0.380
74 Cu 1 11.000 5.687 5.687 0.000 -0.374
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.626 2.626 -0.000 0.747
77 Cu 1 11.000 5.690 5.690 0.000 -0.380
78 O 2 6.000 2.620 2.620 0.000 0.760
79 O 2 6.000 2.628 2.628 0.000 0.744
80 Cu 1 11.000 5.688 5.688 0.000 -0.375
81 O 2 6.000 2.627 2.627 -0.000 0.747
82 Cu 1 11.000 5.691 5.691 0.000 -0.382
83 Cu 1 11.000 5.685 5.685 0.000 -0.369
84 O 2 6.000 2.620 2.620 0.000 0.759
85 Cu 1 11.000 5.498 5.498 0.000 0.003
86 Cu 1 11.000 5.686 5.686 0.000 -0.372
87 Cu 1 11.000 5.690 5.690 0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.713 5.713 -0.000 -0.427
91 Cu 1 11.000 5.713 5.713 -0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 -0.000 -0.428
94 Cu 1 11.000 5.713 5.713 0.000 -0.427
95 O 2 6.000 2.735 2.735 0.000 0.530
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.498 5.498 -0.000 0.003
101 Cu 1 11.000 5.689 5.689 0.000 -0.378
102 Cu 1 11.000 5.690 5.690 -0.000 -0.380
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.427
105 Cu 1 11.000 5.498 5.498 0.000 0.005
106 Cu 1 11.000 5.688 5.688 0.000 -0.376
107 Cu 1 11.000 5.692 5.692 -0.000 -0.383
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.645 5.645 -0.000 -0.289
110 Cu 1 11.000 5.668 5.668 0.000 -0.336
111 Cu 1 11.000 5.639 5.639 0.000 -0.278
112 O 2 6.000 2.663 2.663 0.000 0.675
113 Cu 1 11.000 5.660 5.660 0.000 -0.320
114 Cu 1 11.000 5.692 5.692 0.000 -0.385
115 Cu 1 11.000 5.679 5.679 -0.000 -0.358
116 Cu 1 11.000 5.692 5.692 -0.000 -0.384
117 O 2 6.000 2.634 2.634 -0.000 0.732
118 Cu 1 11.000 5.577 5.577 -0.000 -0.154
119 O 2 6.000 2.675 2.675 0.000 0.651
120 Cu 1 11.000 5.691 5.691 0.000 -0.382
121 Cu 1 11.000 5.624 5.624 -0.000 -0.247
122 O 2 6.000 2.684 2.684 0.000 0.632
123 Cu 1 11.000 5.653 5.653 0.000 -0.307
124 Cu 1 11.000 5.667 5.667 0.000 -0.333
125 Cu 1 11.000 5.684 5.684 0.000 -0.367
126 O 2 6.000 2.646 2.646 -0.000 0.708
127 Cu 1 11.000 5.658 5.658 0.000 -0.316
128 Cu 1 11.000 5.672 5.672 -0.000 -0.345
129 Cu 1 11.000 5.700 5.700 -0.000 -0.400
130 O 2 6.000 2.650 2.650 0.000 0.700
131 Cu 1 11.000 5.631 5.631 -0.000 -0.262
132 Cu 1 11.000 5.659 5.659 0.000 -0.319
133 Cu 1 11.000 5.651 5.651 0.000 -0.302
134 O 2 6.000 2.657 2.657 -0.000 0.686
135 Cu 1 11.000 5.659 5.659 -0.000 -0.317
136 Cu 1 11.000 5.690 5.690 -0.000 -0.379
137 Cu 1 11.000 5.688 5.688 0.000 -0.375
138 Cu 1 11.000 5.702 5.702 0.000 -0.404
139 O 2 6.000 2.642 2.642 0.000 0.715
140 Cu 1 11.000 5.557 5.557 0.000 -0.115
141 O 2 6.000 2.663 2.663 -0.000 0.674
142 Cu 1 11.000 5.663 5.663 0.000 -0.326
143 Cu 1 11.000 5.680 5.680 0.000 -0.359
144 Cu 1 11.000 5.683 5.683 0.000 -0.366
145 Cu 1 11.000 5.696 5.696 0.000 -0.392
146 O 2 6.000 2.666 2.666 -0.000 0.669
147 Cu 1 11.000 5.688 5.688 0.000 -0.376
148 O 2 6.000 2.686 2.686 -0.000 0.629
149 O 2 6.000 2.748 2.748 -0.000 0.505
150 Cu 1 11.000 5.639 5.639 0.000 -0.279
151 Cu 1 11.000 5.655 5.655 0.000 -0.309
152 Cu 1 11.000 5.649 5.649 0.000 -0.299
153 O 2 6.000 2.655 2.655 0.000 0.690
154 Cu 1 11.000 5.617 5.617 -0.000 -0.234
155 O 2 6.000 2.660 2.660 -0.000 0.680
156 O 2 6.000 2.766 2.766 0.000 0.469
157 Cu 1 11.000 5.687 5.687 -0.000 -0.375
158 Cu 1 11.000 5.667 5.667 0.000 -0.334
159 Cu 1 11.000 5.646 5.646 0.000 -0.292
160 Cu 1 11.000 5.677 5.677 0.000 -0.353
161 O 2 6.000 2.642 2.642 -0.000 0.717
162 Cu 1 11.000 5.658 5.658 0.000 -0.315
163 Cu 1 11.000 5.696 5.696 0.000 -0.392
164 Cu 1 11.000 5.692 5.692 -0.000 -0.383
165 O 2 6.000 2.640 2.640 0.000 0.720
166 Cu 1 11.000 5.647 5.647 -0.000 -0.293
167 Cu 1 11.000 5.674 5.674 0.000 -0.348
168 Cu 1 11.000 5.636 5.636 -0.000 -0.272
169 O 2 6.000 2.653 2.653 0.000 0.694
170 Cu 1 11.000 5.660 5.660 0.000 -0.320
171 Cu 1 11.000 5.683 5.683 -0.000 -0.366
172 Cu 1 11.000 5.696 5.696 0.000 -0.392
173 Cu 1 11.000 5.662 5.662 -0.000 -0.325
174 O 2 6.000 2.641 2.641 -0.000 0.717
175 Cu 1 11.000 5.572 5.572 0.000 -0.145
176 O 2 6.000 2.672 2.672 -0.000 0.656
177 O 2 6.000 2.734 2.734 0.000 0.531
178 Cu 1 11.000 5.590 5.590 -0.000 -0.180
179 O 2 6.000 2.638 2.638 -0.000 0.724
180 O 2 6.000 2.724 2.724 0.000 0.551
181 Cu 1 11.000 5.640 5.640 0.000 -0.280
182 O 2 6.000 2.654 2.654 -0.000 0.692
183 Cu 1 11.000 5.660 5.660 0.000 -0.320
184 Cu 1 11.000 5.687 5.687 0.000 -0.374
185 Cu 1 11.000 5.691 5.691 0.000 -0.382
186 Cu 1 11.000 5.687 5.687 -0.000 -0.374
187 O 2 6.000 2.638 2.638 -0.000 0.723
188 O 2 6.000 2.758 2.758 0.000 0.484
189 Cu 1 11.000 5.688 5.688 0.000 -0.375
190 Cu 1 11.000 5.574 5.574 -0.000 -0.148
191 O 2 6.000 2.668 2.668 -0.000 0.663
192 Cu 1 11.000 5.661 5.661 0.000 -0.322
193 O 2 6.000 2.640 2.640 -0.000 0.721
194 Cu 1 11.000 5.656 5.656 -0.000 -0.313
195 Cu 1 11.000 5.683 5.683 -0.000 -0.366
196 Cu 1 11.000 5.683 5.683 0.000 -0.365
197 O 2 6.000 2.631 2.631 0.000 0.738
198 Cu 1 11.000 5.660 5.660 0.000 -0.320
199 Cu 1 11.000 5.662 5.662 -0.000 -0.324
200 Cu 1 11.000 5.662 5.662 0.000 -0.324
201 Cu 1 11.000 5.685 5.685 -0.000 -0.370
202 O 2 6.000 2.667 2.667 -0.000 0.666
203 Cu 1 11.000 5.608 5.608 -0.000 -0.216
204 O 2 6.000 2.681 2.681 0.000 0.639
205 O 2 6.000 2.740 2.740 0.000 0.519
206 Cu 1 11.000 5.646 5.646 0.000 -0.291
207 O 2 6.000 2.661 2.661 0.000 0.678
208 Cu 1 11.000 5.656 5.656 0.000 -0.312
209 Cu 1 11.000 5.663 5.663 0.000 -0.326
210 Cu 1 11.000 5.667 5.667 0.000 -0.334
211 Cu 1 11.000 5.661 5.661 0.000 -0.323
212 Cu 1 11.000 5.657 5.657 0.000 -0.314
213 Cu 1 11.000 5.650 5.650 -0.000 -0.299
214 O 2 6.000 2.758 2.758 -0.000 0.483
215 O 2 6.000 2.752 2.752 0.000 0.496
216 O 2 6.000 2.760 2.760 -0.000 0.480
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.726
1 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.722
10 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.722
30 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.721
70 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.721
86 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.718
109 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.721
113 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.728
116 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.730
128 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.011 0.010 0.010 0.010 0.011 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.721
132 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.722
135 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.945 0.945 0.944 0.944 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.722
144 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.717
150 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.725
175 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.720
181 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.944 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.727
184 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.721
190 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.729
196 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.723
198 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.732
201 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.726
203 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.718
206 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.717
211 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.721
212 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.720
213 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.726
1 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.722
10 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.722
30 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.721
70 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.725
77 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.725
83 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.721
86 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.944 0.944 0.944 0.944 0.944 4.718
109 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.721
113 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.728
116 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.730
128 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.011 0.010 0.010 0.010 0.011 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.721
131 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.721
132 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.722
135 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.945 0.945 0.944 0.944 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.722
144 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.730
145 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.717
150 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.723
172 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.725
175 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.720
181 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.944 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.727
184 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.721
190 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.721
192 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.729
196 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.723
198 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.732
201 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.726
203 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.944 0.944 0.944 0.944 0.944 4.718
206 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.719
209 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.717
211 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.721
212 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.720
213 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.399260097125079
-------- Informations at step = 30 ------------
Optimization Method = BFGS
Total Energy = -8065.3992600971
Real energy change = 0.0125814311
Predicted change in energy = -0.0060077591
Scaling factor = 0.6901230236
Step size = 0.1481359496
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 306.022
Convergence check :
Max. step size = 0.1481359496
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0296399680
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0152199108
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0028318392
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 31
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.9 0.02700992 -8065.3326300396 -8.07E+03
2 Broy./Diag. 0.10E+00 10.5 0.00461515 -8063.7769264658 1.56E+00
3 Broy./Diag. 0.10E+00 11.0 0.01805922 -8064.5175015437 -7.41E-01
4 Broy./Diag. 0.10E+00 11.1 0.00299868 -8065.5554709450 -1.04E+00
5 Broy./Diag. 0.10E+00 11.0 0.00365232 -8065.5365637950 1.89E-02
6 Broy./Diag. 0.10E+00 10.8 0.00172357 -8065.5257901556 1.08E-02
7 Broy./Diag. 0.10E+00 10.6 0.00199677 -8065.3931485073 1.33E-01
8 Broy./Diag. 0.10E+00 10.7 0.00068631 -8065.3255034775 6.76E-02
9 Broy./Diag. 0.10E+00 11.0 0.00036163 -8065.3583075781 -3.28E-02
10 Broy./Diag. 0.10E+00 11.0 0.00058704 -8065.3914203946 -3.31E-02
11 Broy./Diag. 0.10E+00 11.8 0.00013588 -8065.4094634183 -1.80E-02
12 Broy./Diag. 0.10E+00 11.3 0.00022148 -8065.4118877499 -2.42E-03
13 Broy./Diag. 0.10E+00 11.2 0.00002971 -8065.4021524908 9.74E-03
14 Broy./Diag. 0.10E+00 11.2 0.00017253 -8065.4018618511 2.91E-04
15 Broy./Diag. 0.10E+00 11.2 0.00001705 -8065.4020213178 -1.59E-04
16 Broy./Diag. 0.10E+00 11.6 0.00010730 -8065.4014095801 6.12E-04
17 Broy./Diag. 0.10E+00 11.6 0.00001628 -8065.4004954952 9.14E-04
18 Broy./Diag. 0.10E+00 11.4 0.00005047 -8065.4007437708 -2.48E-04
19 Broy./Diag. 0.10E+00 11.7 0.00002416 -8065.4015338742 -7.90E-04
20 Broy./Diag. 0.10E+00 11.1 0.00002180 -8065.4027452519 -1.21E-03
21 Broy./Diag. 0.10E+00 11.2 0.00001554 -8065.4026541029 9.11E-05
22 Broy./Diag. 0.10E+00 11.1 0.00000825 -8065.4012402210 1.41E-03
23 Broy./Diag. 0.10E+00 11.3 0.00000777 -8065.4007713218 4.69E-04
24 Broy./Diag. 0.10E+00 11.4 0.00000237 -8065.4011383645 -3.67E-04
25 Broy./Diag. 0.10E+00 11.2 0.00000781 -8065.4019154127 -7.77E-04
26 Broy./Diag. 0.10E+00 11.8 0.00000268 -8065.4029910447 -1.08E-03
27 Broy./Diag. 0.10E+00 11.7 0.00000700 -8065.4028392260 1.52E-04
28 Broy./Diag. 0.10E+00 12.1 0.00000171 -8065.4023314219 5.08E-04
29 Broy./Diag. 0.10E+00 12.0 0.00000443 -8065.4020953717 2.36E-04
30 Broy./Diag. 0.10E+00 12.0 0.00000257 -8065.4020342609 6.11E-05
31 Broy./Diag. 0.10E+00 11.9 0.00000217 -8065.4023089924 -2.75E-04
32 Broy./Diag. 0.10E+00 11.8 0.00000186 -8065.4025254449 -2.16E-04
33 Broy./Diag. 0.10E+00 11.7 0.00000110 -8065.4025645893 -3.91E-05
34 Broy./Diag. 0.10E+00 12.4 0.00000136 -8065.4025202169 4.44E-05
35 Broy./Diag. 0.10E+00 11.9 0.00000046 -8065.4024450827 7.51E-05
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -2015.9997265120 0.0002734880
Core density on regular grids: 2015.9999819783 -0.0000180217
Total charge density on r-space grids: 0.0002554662
Total charge density g-space grids: 0.0002554662
Overlap energy of the core charge distribution: 0.00001351165164
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.16303591524184
Hartree energy: 1542.66293623030106
Exchange-correlation energy: -1375.06544039010942
Dispersion energy: -1.56537576136426
DFT+U energy: 11.28863824674585
Total energy: -8065.40244508272281
Integrated absolute spin density : 0.0001450867
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.377567 5.377567 0.244865 -0.000000
2 O 2 3.238737 3.238736 -0.477473 0.000000
3 O 2 3.231226 3.231226 -0.462452 -0.000000
4 Cu 1 5.414459 5.414459 0.171082 -0.000000
5 Cu 1 5.413052 5.413053 0.173895 -0.000000
6 Cu 1 5.413305 5.413305 0.173390 -0.000001
7 O 2 3.241591 3.241590 -0.483181 0.000001
8 Cu 1 5.292208 5.292208 0.415585 0.000000
9 Cu 1 5.385842 5.385842 0.228316 0.000000
10 Cu 1 5.397816 5.397816 0.204367 0.000000
11 Cu 1 5.386850 5.386850 0.226301 0.000000
12 O 2 3.234092 3.234092 -0.468184 -0.000000
13 Cu 1 5.412699 5.412699 0.174603 0.000000
14 Cu 1 5.412449 5.412449 0.175101 -0.000000
15 O 2 3.241651 3.241651 -0.483302 0.000000
16 Cu 1 5.413153 5.413153 0.173694 -0.000000
17 Cu 1 5.412739 5.412739 0.174522 -0.000000
18 Cu 1 5.412676 5.412676 0.174647 -0.000000
19 O 2 3.241824 3.241824 -0.483648 0.000000
20 Cu 1 5.292964 5.292964 0.414073 0.000000
21 Cu 1 5.387457 5.387457 0.225086 0.000000
22 Cu 1 5.385836 5.385836 0.228329 0.000000
23 Cu 1 5.390892 5.390892 0.218216 -0.000000
24 O 2 3.233080 3.233080 -0.466160 0.000000
25 Cu 1 5.376137 5.376138 0.247725 -0.000000
26 O 2 3.239441 3.239441 -0.478882 -0.000000
27 O 2 3.234784 3.234784 -0.469568 -0.000000
28 Cu 1 5.291796 5.291796 0.416407 0.000000
29 Cu 1 5.388717 5.388717 0.222566 -0.000000
30 Cu 1 5.398508 5.398508 0.202984 0.000000
31 Cu 1 5.390380 5.390380 0.219240 0.000000
32 O 2 3.232716 3.232715 -0.465431 0.000000
33 Cu 1 5.382827 5.382827 0.234346 -0.000000
34 O 2 3.240002 3.240002 -0.480004 -0.000000
35 O 2 3.230220 3.230221 -0.460441 -0.000000
36 Cu 1 5.412717 5.412717 0.174566 -0.000001
37 O 2 3.230202 3.230202 -0.460404 -0.000000
38 Cu 1 5.414191 5.414191 0.171618 -0.000000
39 Cu 1 5.413585 5.413585 0.172830 -0.000000
40 Cu 1 5.412982 5.412982 0.174037 -0.000000
41 O 2 3.241525 3.241525 -0.483050 0.000001
42 Cu 1 5.291332 5.291332 0.417335 -0.000000
43 Cu 1 5.392548 5.392547 0.214905 0.000000
44 Cu 1 5.395723 5.395723 0.208553 0.000000
45 Cu 1 5.392892 5.392892 0.214216 -0.000000
46 O 2 3.232041 3.232041 -0.464081 -0.000000
47 Cu 1 5.378170 5.378170 0.243660 -0.000000
48 O 2 3.239444 3.239444 -0.478888 0.000000
49 Cu 1 5.412871 5.412871 0.174257 -0.000000
50 Cu 1 5.411931 5.411931 0.176137 0.000000
51 O 2 3.241626 3.241626 -0.483252 0.000000
52 Cu 1 5.292455 5.292455 0.415089 0.000000
53 Cu 1 5.385199 5.385199 0.229603 0.000000
54 Cu 1 5.387352 5.387352 0.225296 0.000000
55 Cu 1 5.388455 5.388454 0.223091 0.000000
56 O 2 3.234366 3.234366 -0.468731 -0.000000
57 Cu 1 5.379282 5.379282 0.241436 -0.000000
58 O 2 3.239973 3.239973 -0.479946 0.000000
59 O 2 3.235361 3.235361 -0.470721 -0.000000
60 Cu 1 5.414396 5.414396 0.171209 -0.000000
61 Cu 1 5.413581 5.413581 0.172839 -0.000000
62 Cu 1 5.413111 5.413111 0.173778 -0.000000
63 O 2 3.241567 3.241567 -0.483135 0.000000
64 Cu 1 5.384701 5.384701 0.230597 -0.000000
65 O 2 3.239958 3.239958 -0.479916 0.000000
66 O 2 3.230996 3.230996 -0.461992 -0.000000
67 Cu 1 5.413130 5.413130 0.173740 -0.000000
68 Cu 1 5.291146 5.291146 0.417708 -0.000000
69 Cu 1 5.392147 5.392147 0.215707 -0.000000
70 Cu 1 5.399556 5.399556 0.200887 0.000000
71 Cu 1 5.391563 5.391563 0.216873 0.000000
72 O 2 3.231226 3.231225 -0.462451 0.000000
73 Cu 1 5.389305 5.389305 0.221389 0.000000
74 Cu 1 5.370114 5.370114 0.259772 -0.000000
75 O 2 3.238985 3.238985 -0.477970 0.000000
76 O 2 3.231592 3.231593 -0.463185 -0.000000
77 Cu 1 5.378653 5.378654 0.242693 -0.000000
78 O 2 3.239812 3.239812 -0.479623 -0.000000
79 O 2 3.233592 3.233592 -0.467183 -0.000000
80 Cu 1 5.392308 5.392308 0.215384 -0.000000
81 O 2 3.228208 3.228208 -0.456415 -0.000000
82 Cu 1 5.387925 5.387925 0.224150 0.000000
83 Cu 1 5.381776 5.381776 0.236447 -0.000000
84 O 2 3.239767 3.239768 -0.479535 -0.000000
85 Cu 1 5.292204 5.292204 0.415592 0.000000
86 Cu 1 5.396626 5.396626 0.206748 0.000000
87 Cu 1 5.389986 5.389986 0.220027 0.000000
88 O 2 3.232355 3.232355 -0.464710 -0.000000
89 Cu 1 5.414006 5.414006 0.171989 -0.000000
90 Cu 1 5.412819 5.412819 0.174362 -0.000000
91 Cu 1 5.412913 5.412913 0.174174 -0.000000
92 O 2 3.241627 3.241626 -0.483253 0.000000
93 Cu 1 5.413393 5.413394 0.173213 -0.000000
94 Cu 1 5.412406 5.412406 0.175188 -0.000000
95 O 2 3.241674 3.241674 -0.483347 0.000000
96 Cu 1 5.414108 5.414108 0.171784 0.000000
97 Cu 1 5.413531 5.413531 0.172938 0.000000
98 Cu 1 5.413006 5.413005 0.173989 0.000000
99 O 2 3.241568 3.241569 -0.483137 -0.000000
100 Cu 1 5.291920 5.291920 0.416159 0.000000
101 Cu 1 5.389444 5.389444 0.221113 0.000000
102 Cu 1 5.390981 5.390981 0.218039 0.000000
103 O 2 3.233373 3.233373 -0.466746 0.000000
104 Cu 1 5.412754 5.412754 0.174492 -0.000000
105 Cu 1 5.291019 5.291018 0.417963 0.000000
106 Cu 1 5.400589 5.400589 0.198822 0.000000
107 Cu 1 5.389243 5.389243 0.221514 -0.000000
108 O 2 3.233494 3.233495 -0.466989 -0.000000
109 Cu 1 5.360732 5.360732 0.278536 -0.000000
110 Cu 1 5.397711 5.397711 0.204579 -0.000000
111 Cu 1 5.362679 5.362679 0.274642 0.000000
112 O 2 3.230279 3.230279 -0.460557 0.000000
113 Cu 1 5.392896 5.392895 0.214209 0.000000
114 Cu 1 5.408959 5.408959 0.182081 0.000000
115 Cu 1 5.384769 5.384769 0.230463 0.000000
116 Cu 1 5.402816 5.402816 0.194368 0.000000
117 O 2 3.247483 3.247484 -0.494967 -0.000000
118 Cu 1 5.311391 5.311391 0.377217 0.000000
119 O 2 3.236574 3.236574 -0.473148 -0.000000
120 Cu 1 5.371307 5.371307 0.257386 0.000000
121 Cu 1 5.332668 5.332667 0.334665 0.000001
122 O 2 3.229534 3.229534 -0.459068 -0.000000
123 Cu 1 5.384302 5.384302 0.231397 0.000000
124 Cu 1 5.387455 5.387455 0.225090 0.000000
125 Cu 1 5.399408 5.399408 0.201184 -0.000000
126 O 2 3.228228 3.228227 -0.456455 0.000000
127 Cu 1 5.380804 5.380804 0.238393 -0.000000
128 Cu 1 5.400586 5.400586 0.198829 -0.000000
129 Cu 1 5.401457 5.401456 0.197087 0.000000
130 O 2 3.248484 3.248484 -0.496968 -0.000001
131 Cu 1 5.361849 5.361850 0.276301 -0.000000
132 Cu 1 5.369598 5.369597 0.260805 0.000000
133 Cu 1 5.373881 5.373881 0.252238 -0.000000
134 O 2 3.228601 3.228601 -0.457203 0.000000
135 Cu 1 5.395683 5.395683 0.208634 0.000000
136 Cu 1 5.408365 5.408365 0.183270 0.000000
137 Cu 1 5.394204 5.394204 0.211592 0.000000
138 Cu 1 5.410946 5.410947 0.178107 -0.000000
139 O 2 3.247253 3.247253 -0.494506 0.000000
140 Cu 1 5.304420 5.304420 0.391160 0.000000
141 O 2 3.234359 3.234360 -0.468719 -0.000000
142 Cu 1 5.393226 5.393226 0.213549 0.000000
143 Cu 1 5.398766 5.398766 0.202468 -0.000000
144 Cu 1 5.368609 5.368608 0.262784 0.000001
145 Cu 1 5.406117 5.406116 0.187767 0.000000
146 O 2 3.240771 3.240771 -0.481542 -0.000000
147 Cu 1 5.362658 5.362657 0.274686 0.000001
148 O 2 3.233219 3.233219 -0.466438 -0.000000
149 O 2 3.238185 3.238184 -0.476369 0.000001
150 Cu 1 5.361091 5.361091 0.277818 -0.000000
151 Cu 1 5.385211 5.385211 0.229578 -0.000000
152 Cu 1 5.366345 5.366345 0.267309 -0.000000
153 O 2 3.227037 3.227037 -0.454074 0.000000
154 Cu 1 5.325129 5.325128 0.349743 0.000001
155 O 2 3.235108 3.235109 -0.470218 -0.000001
156 O 2 3.244568 3.244569 -0.489137 -0.000001
157 Cu 1 5.367540 5.367539 0.264922 0.000001
158 Cu 1 5.392083 5.392083 0.215835 -0.000000
159 Cu 1 5.373415 5.373415 0.253169 0.000000
160 Cu 1 5.392192 5.392192 0.215616 -0.000000
161 O 2 3.224380 3.224379 -0.448759 0.000000
162 Cu 1 5.379141 5.379141 0.241718 -0.000000
163 Cu 1 5.398592 5.398592 0.202815 -0.000000
164 Cu 1 5.398484 5.398485 0.203030 -0.000001
165 O 2 3.244504 3.244504 -0.489009 -0.000000
166 Cu 1 5.356677 5.356677 0.286646 -0.000000
167 Cu 1 5.397383 5.397383 0.205235 -0.000000
168 Cu 1 5.356932 5.356932 0.286136 -0.000000
169 O 2 3.229343 3.229343 -0.458687 -0.000000
170 Cu 1 5.392657 5.392656 0.214687 0.000000
171 Cu 1 5.399760 5.399761 0.200479 -0.000000
172 Cu 1 5.395957 5.395957 0.208085 0.000000
173 Cu 1 5.375560 5.375560 0.248881 -0.000000
174 O 2 3.251805 3.251806 -0.503610 -0.000001
175 Cu 1 5.304051 5.304051 0.391898 -0.000000
176 O 2 3.228966 3.228966 -0.457931 -0.000000
177 O 2 3.234432 3.234432 -0.468864 -0.000000
178 Cu 1 5.318929 5.318928 0.362143 0.000000
179 O 2 3.235662 3.235662 -0.471324 -0.000000
180 O 2 3.245639 3.245640 -0.491279 -0.000001
181 Cu 1 5.376166 5.376166 0.247668 0.000000
182 O 2 3.231068 3.231068 -0.462135 -0.000000
183 Cu 1 5.393815 5.393815 0.212370 0.000000
184 Cu 1 5.405515 5.405515 0.188971 0.000000
185 Cu 1 5.380737 5.380737 0.238526 0.000000
186 Cu 1 5.394732 5.394732 0.210536 -0.000001
187 O 2 3.245999 3.245999 -0.491997 -0.000000
188 O 2 3.244528 3.244529 -0.489057 -0.000001
189 Cu 1 5.380710 5.380709 0.238581 0.000000
190 Cu 1 5.308890 5.308890 0.382220 0.000000
191 O 2 3.236559 3.236559 -0.473118 -0.000000
192 Cu 1 5.382675 5.382675 0.234650 -0.000000
193 O 2 3.227247 3.227247 -0.454494 0.000000
194 Cu 1 5.387473 5.387473 0.225054 -0.000000
195 Cu 1 5.388411 5.388411 0.223179 -0.000000
196 Cu 1 5.396703 5.396703 0.206594 0.000000
197 O 2 3.248153 3.248153 -0.496306 0.000000
198 Cu 1 5.396728 5.396728 0.206544 0.000000
199 Cu 1 5.391821 5.391821 0.216357 -0.000000
200 Cu 1 5.370331 5.370331 0.259338 0.000001
201 Cu 1 5.396604 5.396604 0.206791 -0.000000
202 O 2 3.248969 3.248969 -0.497938 -0.000000
203 Cu 1 5.324504 5.324503 0.350992 0.000001
204 O 2 3.226562 3.226562 -0.453124 -0.000000
205 O 2 3.234814 3.234813 -0.469626 0.000001
206 Cu 1 5.365028 5.365028 0.269945 -0.000000
207 O 2 3.227712 3.227712 -0.455424 0.000000
208 Cu 1 5.385517 5.385517 0.228966 0.000000
209 Cu 1 5.388865 5.388864 0.222271 0.000000
210 Cu 1 5.388531 5.388531 0.222937 0.000000
211 Cu 1 5.379935 5.379935 0.240129 0.000000
212 Cu 1 5.373312 5.373312 0.253376 0.000000
213 Cu 1 5.366568 5.366568 0.266864 -0.000000
214 O 2 3.242922 3.242923 -0.485844 -0.000001
215 O 2 3.235995 3.235995 -0.471991 0.000000
216 O 2 3.246033 3.246033 -0.492066 -0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.688 5.688 -0.000 -0.375
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.626 2.626 0.000 0.747
4 Cu 1 11.000 5.714 5.714 -0.000 -0.428
5 Cu 1 11.000 5.714 5.714 -0.000 -0.427
6 Cu 1 11.000 5.714 5.714 -0.000 -0.427
7 O 2 6.000 2.735 2.735 0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.004
9 Cu 1 11.000 5.690 5.690 -0.000 -0.381
10 Cu 1 11.000 5.687 5.687 -0.000 -0.374
11 Cu 1 11.000 5.691 5.691 -0.000 -0.382
12 O 2 6.000 2.621 2.621 0.000 0.759
13 Cu 1 11.000 5.714 5.714 -0.000 -0.427
14 Cu 1 11.000 5.714 5.714 -0.000 -0.427
15 O 2 6.000 2.735 2.735 0.000 0.530
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.714 5.714 -0.000 -0.427
18 Cu 1 11.000 5.714 5.714 -0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.688 5.688 -0.000 -0.375
22 Cu 1 11.000 5.689 5.689 -0.000 -0.377
23 Cu 1 11.000 5.690 5.690 -0.000 -0.379
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.695 5.695 -0.000 -0.390
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.628 2.628 0.000 0.744
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.691 5.691 -0.000 -0.381
30 Cu 1 11.000 5.687 5.687 -0.000 -0.373
31 Cu 1 11.000 5.690 5.690 -0.000 -0.380
32 O 2 6.000 2.620 2.620 0.000 0.759
33 Cu 1 11.000 5.691 5.691 -0.000 -0.382
34 O 2 6.000 2.620 2.620 -0.000 0.759
35 O 2 6.000 2.627 2.627 -0.000 0.745
36 Cu 1 11.000 5.714 5.714 -0.000 -0.427
37 O 2 6.000 2.629 2.629 0.000 0.742
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.427
41 O 2 6.000 2.735 2.735 0.000 0.530
42 Cu 1 11.000 5.498 5.498 -0.000 0.004
43 Cu 1 11.000 5.690 5.690 0.000 -0.380
44 Cu 1 11.000 5.688 5.688 -0.000 -0.377
45 Cu 1 11.000 5.691 5.691 -0.000 -0.382
46 O 2 6.000 2.621 2.621 0.000 0.759
47 Cu 1 11.000 5.688 5.688 -0.000 -0.375
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.427
50 Cu 1 11.000 5.713 5.713 0.000 -0.427
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.499 5.499 0.000 0.003
53 Cu 1 11.000 5.690 5.690 -0.000 -0.380
54 Cu 1 11.000 5.689 5.689 -0.000 -0.378
55 Cu 1 11.000 5.690 5.690 -0.000 -0.380
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.695 5.695 -0.000 -0.389
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.628 2.628 0.000 0.744
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.530
64 Cu 1 11.000 5.692 5.692 -0.000 -0.385
65 O 2 6.000 2.620 2.620 0.000 0.759
66 O 2 6.000 2.626 2.626 0.000 0.749
67 Cu 1 11.000 5.714 5.714 -0.000 -0.427
68 Cu 1 11.000 5.498 5.498 -0.000 0.005
69 Cu 1 11.000 5.690 5.690 -0.000 -0.380
70 Cu 1 11.000 5.686 5.686 -0.000 -0.373
71 Cu 1 11.000 5.690 5.690 -0.000 -0.381
72 O 2 6.000 2.620 2.620 0.000 0.759
73 Cu 1 11.000 5.690 5.690 -0.000 -0.381
74 Cu 1 11.000 5.687 5.687 -0.000 -0.374
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.626 2.626 0.000 0.747
77 Cu 1 11.000 5.691 5.691 -0.000 -0.382
78 O 2 6.000 2.620 2.620 0.000 0.759
79 O 2 6.000 2.629 2.629 -0.000 0.743
80 Cu 1 11.000 5.688 5.688 -0.000 -0.375
81 O 2 6.000 2.627 2.627 0.000 0.746
82 Cu 1 11.000 5.691 5.691 0.000 -0.382
83 Cu 1 11.000 5.685 5.685 -0.000 -0.370
84 O 2 6.000 2.620 2.620 -0.000 0.759
85 Cu 1 11.000 5.498 5.498 0.000 0.003
86 Cu 1 11.000 5.686 5.686 -0.000 -0.372
87 Cu 1 11.000 5.691 5.691 -0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.713 5.713 -0.000 -0.427
91 Cu 1 11.000 5.713 5.713 -0.000 -0.427
92 O 2 6.000 2.735 2.735 0.000 0.530
93 Cu 1 11.000 5.714 5.714 -0.000 -0.428
94 Cu 1 11.000 5.713 5.713 -0.000 -0.427
95 O 2 6.000 2.735 2.735 0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.689 5.689 -0.000 -0.378
102 Cu 1 11.000 5.690 5.690 -0.000 -0.380
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.427
105 Cu 1 11.000 5.498 5.498 0.000 0.005
106 Cu 1 11.000 5.688 5.688 0.000 -0.376
107 Cu 1 11.000 5.692 5.692 -0.000 -0.383
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.648 5.648 0.000 -0.295
110 Cu 1 11.000 5.669 5.669 0.000 -0.337
111 Cu 1 11.000 5.639 5.639 0.000 -0.279
112 O 2 6.000 2.661 2.661 0.000 0.679
113 Cu 1 11.000 5.659 5.659 -0.000 -0.319
114 Cu 1 11.000 5.692 5.692 0.000 -0.383
115 Cu 1 11.000 5.678 5.678 0.000 -0.356
116 Cu 1 11.000 5.689 5.689 0.000 -0.379
117 O 2 6.000 2.634 2.634 -0.000 0.732
118 Cu 1 11.000 5.577 5.577 0.000 -0.154
119 O 2 6.000 2.674 2.674 0.000 0.652
120 Cu 1 11.000 5.690 5.690 0.000 -0.380
121 Cu 1 11.000 5.622 5.622 0.000 -0.244
122 O 2 6.000 2.683 2.683 0.000 0.635
123 Cu 1 11.000 5.654 5.654 -0.000 -0.307
124 Cu 1 11.000 5.666 5.666 -0.000 -0.332
125 Cu 1 11.000 5.684 5.684 -0.000 -0.368
126 O 2 6.000 2.646 2.646 0.000 0.708
127 Cu 1 11.000 5.658 5.658 0.000 -0.317
128 Cu 1 11.000 5.672 5.672 0.000 -0.344
129 Cu 1 11.000 5.700 5.700 0.000 -0.401
130 O 2 6.000 2.651 2.651 -0.000 0.698
131 Cu 1 11.000 5.634 5.634 -0.000 -0.268
132 Cu 1 11.000 5.661 5.661 -0.000 -0.321
133 Cu 1 11.000 5.651 5.651 0.000 -0.303
134 O 2 6.000 2.654 2.654 0.000 0.693
135 Cu 1 11.000 5.658 5.658 -0.000 -0.317
136 Cu 1 11.000 5.690 5.690 -0.000 -0.379
137 Cu 1 11.000 5.687 5.687 0.000 -0.374
138 Cu 1 11.000 5.702 5.702 -0.000 -0.405
139 O 2 6.000 2.643 2.643 0.000 0.714
140 Cu 1 11.000 5.556 5.556 0.000 -0.113
141 O 2 6.000 2.664 2.664 -0.000 0.672
142 Cu 1 11.000 5.662 5.662 -0.000 -0.324
143 Cu 1 11.000 5.679 5.679 0.000 -0.358
144 Cu 1 11.000 5.683 5.683 0.000 -0.367
145 Cu 1 11.000 5.696 5.696 0.000 -0.392
146 O 2 6.000 2.662 2.662 -0.000 0.675
147 Cu 1 11.000 5.681 5.681 0.000 -0.363
148 O 2 6.000 2.682 2.682 -0.000 0.635
149 O 2 6.000 2.749 2.749 0.000 0.501
150 Cu 1 11.000 5.644 5.644 0.000 -0.288
151 Cu 1 11.000 5.656 5.656 0.000 -0.313
152 Cu 1 11.000 5.648 5.648 -0.000 -0.297
153 O 2 6.000 2.654 2.654 0.000 0.693
154 Cu 1 11.000 5.618 5.618 0.000 -0.236
155 O 2 6.000 2.659 2.659 -0.000 0.682
156 O 2 6.000 2.767 2.767 -0.000 0.467
157 Cu 1 11.000 5.687 5.687 0.000 -0.373
158 Cu 1 11.000 5.667 5.667 -0.000 -0.334
159 Cu 1 11.000 5.647 5.647 -0.000 -0.293
160 Cu 1 11.000 5.679 5.679 0.000 -0.357
161 O 2 6.000 2.641 2.641 0.000 0.719
162 Cu 1 11.000 5.657 5.657 0.000 -0.314
163 Cu 1 11.000 5.695 5.695 0.000 -0.391
164 Cu 1 11.000 5.693 5.693 0.000 -0.387
165 O 2 6.000 2.640 2.640 -0.000 0.719
166 Cu 1 11.000 5.650 5.650 0.000 -0.300
167 Cu 1 11.000 5.675 5.675 0.000 -0.350
168 Cu 1 11.000 5.636 5.636 0.000 -0.271
169 O 2 6.000 2.652 2.652 -0.000 0.696
170 Cu 1 11.000 5.660 5.660 -0.000 -0.321
171 Cu 1 11.000 5.682 5.682 0.000 -0.365
172 Cu 1 11.000 5.694 5.694 0.000 -0.389
173 Cu 1 11.000 5.663 5.663 0.000 -0.327
174 O 2 6.000 2.643 2.643 -0.000 0.713
175 Cu 1 11.000 5.571 5.571 0.000 -0.142
176 O 2 6.000 2.671 2.671 0.000 0.658
177 O 2 6.000 2.734 2.734 -0.000 0.532
178 Cu 1 11.000 5.590 5.590 0.000 -0.179
179 O 2 6.000 2.641 2.641 -0.000 0.719
180 O 2 6.000 2.727 2.727 -0.000 0.547
181 Cu 1 11.000 5.641 5.641 -0.000 -0.282
182 O 2 6.000 2.653 2.653 0.000 0.695
183 Cu 1 11.000 5.659 5.659 0.000 -0.319
184 Cu 1 11.000 5.686 5.686 0.000 -0.373
185 Cu 1 11.000 5.688 5.688 0.000 -0.376
186 Cu 1 11.000 5.689 5.689 -0.000 -0.377
187 O 2 6.000 2.640 2.640 -0.000 0.720
188 O 2 6.000 2.755 2.755 -0.000 0.490
189 Cu 1 11.000 5.687 5.687 0.000 -0.373
190 Cu 1 11.000 5.573 5.573 0.000 -0.146
191 O 2 6.000 2.668 2.668 -0.000 0.665
192 Cu 1 11.000 5.663 5.663 0.000 -0.326
193 O 2 6.000 2.639 2.639 0.000 0.723
194 Cu 1 11.000 5.656 5.656 -0.000 -0.311
195 Cu 1 11.000 5.683 5.683 -0.000 -0.366
196 Cu 1 11.000 5.683 5.683 0.000 -0.366
197 O 2 6.000 2.632 2.632 0.000 0.736
198 Cu 1 11.000 5.660 5.660 -0.000 -0.320
199 Cu 1 11.000 5.664 5.664 0.000 -0.328
200 Cu 1 11.000 5.664 5.664 0.000 -0.329
201 Cu 1 11.000 5.683 5.683 0.000 -0.365
202 O 2 6.000 2.667 2.667 -0.000 0.666
203 Cu 1 11.000 5.606 5.606 0.000 -0.213
204 O 2 6.000 2.680 2.680 -0.000 0.641
205 O 2 6.000 2.743 2.743 0.000 0.514
206 Cu 1 11.000 5.651 5.651 0.000 -0.302
207 O 2 6.000 2.659 2.659 0.000 0.683
208 Cu 1 11.000 5.658 5.658 -0.000 -0.316
209 Cu 1 11.000 5.664 5.664 0.000 -0.328
210 Cu 1 11.000 5.668 5.668 0.000 -0.336
211 Cu 1 11.000 5.660 5.660 -0.000 -0.319
212 Cu 1 11.000 5.656 5.656 -0.000 -0.312
213 Cu 1 11.000 5.650 5.650 -0.000 -0.300
214 O 2 6.000 2.758 2.758 -0.000 0.484
215 O 2 6.000 2.753 2.753 -0.000 0.494
216 O 2 6.000 2.758 2.758 -0.000 0.484
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.726
1 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.722
10 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.722
30 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.721
70 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.721
86 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.717
109 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.721
113 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.720
115 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.728
116 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.730
128 2 0.011 0.011 0.010 0.010 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.010 0.010 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.720
131 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.721
132 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.722
135 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.722
144 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.721
147 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.717
150 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.012 0.011 0.011 0.012 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.720
181 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.727
184 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.722
190 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.720
192 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.729
196 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.723
198 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.732
201 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.727
203 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.717
206 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.717
211 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.721
212 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.720
213 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.726
1 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.722
10 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.722
30 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.725
47 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.721
70 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.721
86 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.717
109 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.945 0.945 0.945 0.945 0.945 4.723
110 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.721
113 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.720
115 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.946 0.946 0.946 0.946 0.946 4.728
116 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.724
121 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.945 0.945 0.945 0.945 0.945 4.723
123 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.730
128 2 0.011 0.011 0.010 0.010 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.010 0.010 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.720
131 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.721
132 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.722
135 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.725
136 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.945 0.945 0.945 0.945 0.945 4.723
142 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.722
144 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.729
145 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.721
147 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.717
150 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.724
151 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.945 0.945 0.945 0.945 0.945 4.727
163 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.012 0.011 0.011 0.012 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.720
181 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.945 0.945 0.945 0.945 4.723
183 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.727
184 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.722
190 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.720
192 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.729
196 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.723
198 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.945 0.945 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.945 0.945 0.945 0.945 0.945 4.723
200 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.732
201 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.727
203 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.717
206 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.945 0.945 0.945 0.945 0.945 4.723
210 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.717
211 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.721
212 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.720
213 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.402516867676241
-------- Informations at step = 31 ------------
Optimization Method = BFGS
Total Energy = -8065.4025168677
Real energy change = -0.0032567706
Predicted change in energy = -0.0029009013
Scaling factor = 0.6901230236
Step size = 0.0473160044
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 415.072
Convergence check :
Max. step size = 0.0473160044
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0068389898
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0115427710
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0025968860
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 32
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.9 0.02725034 -8065.3400760125 -8.07E+03
2 Broy./Diag. 0.10E+00 10.7 0.00644992 -8067.4645483901 -2.12E+00
3 Broy./Diag. 0.10E+00 10.5 0.01956483 -8066.4938109523 9.71E-01
4 Broy./Diag. 0.10E+00 10.8 0.00242965 -8065.0633381516 1.43E+00
5 Broy./Diag. 0.10E+00 10.9 0.00500833 -8065.0932816917 -2.99E-02
6 Broy./Diag. 0.10E+00 11.2 0.00166481 -8065.2393543122 -1.46E-01
7 Broy./Diag. 0.10E+00 11.2 0.00209652 -8065.3887412618 -1.49E-01
8 Broy./Diag. 0.10E+00 11.0 0.00087009 -8065.4630865122 -7.43E-02
9 Broy./Diag. 0.10E+00 10.8 0.00048543 -8065.4265010568 3.66E-02
10 Broy./Diag. 0.10E+00 11.1 0.00048393 -8065.3931437187 3.34E-02
11 Broy./Diag. 0.10E+00 10.8 0.00014539 -8065.3777898142 1.54E-02
12 Broy./Diag. 0.10E+00 10.8 0.00027113 -8065.3788854443 -1.10E-03
13 Broy./Diag. 0.10E+00 10.9 0.00003810 -8065.3922949285 -1.34E-02
14 Broy./Diag. 0.10E+00 10.7 0.00018419 -8065.3925318527 -2.37E-04
15 Broy./Diag. 0.10E+00 11.0 0.00001532 -8065.3904850888 2.05E-03
16 Broy./Diag. 0.10E+00 11.3 0.00012404 -8065.3899517427 5.33E-04
17 Broy./Diag. 0.10E+00 11.1 0.00001261 -8065.3906593254 -7.08E-04
18 Broy./Diag. 0.10E+00 11.3 0.00004425 -8065.3919309040 -1.27E-03
19 Broy./Diag. 0.10E+00 11.3 0.00002110 -8065.3929197583 -9.89E-04
20 Broy./Diag. 0.10E+00 11.2 0.00002161 -8065.3913807939 1.54E-03
21 Broy./Diag. 0.10E+00 11.3 0.00001115 -8065.3909413826 4.39E-04
22 Broy./Diag. 0.10E+00 11.7 0.00000734 -8065.3921452491 -1.20E-03
23 Broy./Diag. 0.10E+00 11.1 0.00001450 -8065.3927168405 -5.72E-04
24 Broy./Diag. 0.10E+00 11.6 0.00000368 -8065.3927840756 -6.72E-05
25 Broy./Diag. 0.10E+00 11.4 0.00001093 -8065.3921813472 6.03E-04
26 Broy./Diag. 0.10E+00 11.7 0.00000185 -8065.3912997422 8.82E-04
27 Broy./Diag. 0.10E+00 12.0 0.00000905 -8065.3913180833 -1.83E-05
28 Broy./Diag. 0.10E+00 11.6 0.00000112 -8065.3916072122 -2.89E-04
29 Broy./Diag. 0.10E+00 11.5 0.00000485 -8065.3918647371 -2.58E-04
30 Broy./Diag. 0.10E+00 11.4 0.00000212 -8065.3920198221 -1.55E-04
31 Broy./Diag. 0.10E+00 12.0 0.00000213 -8065.3917563340 2.63E-04
32 Broy./Diag. 0.10E+00 12.1 0.00000215 -8065.3915473561 2.09E-04
33 Broy./Diag. 0.10E+00 12.7 0.00000091 -8065.3915304275 1.69E-05
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -2015.9997269583 0.0002730417
Core density on regular grids: 2015.9999819704 -0.0000180296
Total charge density on r-space grids: 0.0002550121
Total charge density g-space grids: 0.0002550121
Overlap energy of the core charge distribution: 0.00001345183218
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.27393253188529
Hartree energy: 1542.60624621520969
Exchange-correlation energy: -1375.11404431112851
Dispersion energy: -1.56807795874387
DFT+U energy: 11.29665247861134
Total energy: -8065.39153042752332
Integrated absolute spin density : 0.0001580344
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.376508 5.376507 0.246985 0.000001
2 O 2 3.238795 3.238795 -0.477589 -0.000000
3 O 2 3.231692 3.231692 -0.463383 0.000000
4 Cu 1 5.414480 5.414480 0.171040 0.000000
5 Cu 1 5.413144 5.413144 0.173712 0.000000
6 Cu 1 5.413291 5.413291 0.173418 0.000000
7 O 2 3.241647 3.241648 -0.483294 -0.000001
8 Cu 1 5.292297 5.292298 0.415405 -0.000000
9 Cu 1 5.386558 5.386558 0.226884 -0.000000
10 Cu 1 5.396823 5.396823 0.206354 -0.000000
11 Cu 1 5.386259 5.386259 0.227482 -0.000000
12 O 2 3.234113 3.234112 -0.468225 0.000000
13 Cu 1 5.412698 5.412698 0.174604 0.000000
14 Cu 1 5.412512 5.412512 0.174976 0.000000
15 O 2 3.241689 3.241689 -0.483378 -0.000001
16 Cu 1 5.413168 5.413168 0.173665 0.000000
17 Cu 1 5.412636 5.412636 0.174728 0.000000
18 Cu 1 5.412780 5.412779 0.174441 0.000000
19 O 2 3.241869 3.241870 -0.483740 -0.000001
20 Cu 1 5.293262 5.293263 0.413475 -0.000000
21 Cu 1 5.387073 5.387074 0.225853 -0.000000
22 Cu 1 5.386023 5.386023 0.227954 -0.000000
23 Cu 1 5.390493 5.390493 0.219014 0.000000
24 O 2 3.233174 3.233174 -0.466348 0.000000
25 Cu 1 5.375734 5.375734 0.248533 0.000000
26 O 2 3.239397 3.239397 -0.478794 0.000000
27 O 2 3.235081 3.235081 -0.470162 0.000000
28 Cu 1 5.291892 5.291892 0.416216 -0.000000
29 Cu 1 5.388237 5.388237 0.223526 0.000000
30 Cu 1 5.397838 5.397838 0.204323 -0.000000
31 Cu 1 5.390758 5.390758 0.218484 0.000000
32 O 2 3.232789 3.232790 -0.465579 -0.000000
33 Cu 1 5.383614 5.383614 0.232772 -0.000000
34 O 2 3.240406 3.240405 -0.480811 0.000000
35 O 2 3.230320 3.230319 -0.460639 0.000001
36 Cu 1 5.412752 5.412751 0.174497 0.000000
37 O 2 3.230504 3.230504 -0.461007 -0.000000
38 Cu 1 5.414203 5.414203 0.171594 0.000000
39 Cu 1 5.413436 5.413436 0.173128 0.000000
40 Cu 1 5.413107 5.413106 0.173787 0.000000
41 O 2 3.241561 3.241562 -0.483122 -0.000001
42 Cu 1 5.291319 5.291318 0.417363 0.000000
43 Cu 1 5.393317 5.393317 0.213367 -0.000000
44 Cu 1 5.397208 5.397208 0.205584 -0.000000
45 Cu 1 5.392482 5.392481 0.215037 0.000000
46 O 2 3.231609 3.231609 -0.463218 -0.000000
47 Cu 1 5.377857 5.377856 0.244287 0.000001
48 O 2 3.239472 3.239472 -0.478944 -0.000000
49 Cu 1 5.412843 5.412843 0.174313 0.000000
50 Cu 1 5.411654 5.411654 0.176692 -0.000000
51 O 2 3.241690 3.241690 -0.483380 -0.000000
52 Cu 1 5.292681 5.292681 0.414638 -0.000000
53 Cu 1 5.385303 5.385303 0.229395 -0.000000
54 Cu 1 5.386544 5.386545 0.226911 -0.000000
55 Cu 1 5.388840 5.388840 0.222319 0.000000
56 O 2 3.234233 3.234233 -0.468467 0.000000
57 Cu 1 5.379409 5.379408 0.241183 0.000001
58 O 2 3.240038 3.240039 -0.480077 -0.000000
59 O 2 3.235583 3.235583 -0.471166 0.000000
60 Cu 1 5.414574 5.414573 0.170853 0.000000
61 Cu 1 5.413723 5.413723 0.172554 -0.000000
62 Cu 1 5.413132 5.413132 0.173736 -0.000000
63 O 2 3.241581 3.241581 -0.483162 -0.000000
64 Cu 1 5.382601 5.382601 0.234798 0.000001
65 O 2 3.239701 3.239701 -0.479402 -0.000000
66 O 2 3.231461 3.231461 -0.462921 0.000000
67 Cu 1 5.412945 5.412944 0.174111 0.000000
68 Cu 1 5.291425 5.291425 0.417150 -0.000000
69 Cu 1 5.392435 5.392435 0.215130 0.000000
70 Cu 1 5.398725 5.398725 0.202550 -0.000000
71 Cu 1 5.390078 5.390077 0.219845 0.000000
72 O 2 3.231491 3.231492 -0.462983 -0.000000
73 Cu 1 5.388404 5.388404 0.223192 -0.000000
74 Cu 1 5.369537 5.369537 0.260926 0.000001
75 O 2 3.238980 3.238980 -0.477959 -0.000000
76 O 2 3.231460 3.231460 -0.462919 0.000000
77 Cu 1 5.380695 5.380694 0.238611 0.000000
78 O 2 3.240077 3.240077 -0.480155 0.000000
79 O 2 3.234308 3.234307 -0.468615 0.000000
80 Cu 1 5.392667 5.392666 0.214667 0.000001
81 O 2 3.228468 3.228468 -0.456936 -0.000000
82 Cu 1 5.388087 5.388088 0.223825 -0.000001
83 Cu 1 5.382019 5.382019 0.235963 -0.000000
84 O 2 3.240052 3.240052 -0.480104 0.000000
85 Cu 1 5.292381 5.292381 0.415238 -0.000000
86 Cu 1 5.395857 5.395858 0.208285 -0.000000
87 Cu 1 5.389040 5.389041 0.221919 -0.000000
88 O 2 3.232637 3.232636 -0.465273 0.000000
89 Cu 1 5.414157 5.414157 0.171685 0.000000
90 Cu 1 5.412843 5.412843 0.174314 -0.000000
91 Cu 1 5.412836 5.412836 0.174328 0.000000
92 O 2 3.241693 3.241693 -0.483386 -0.000001
93 Cu 1 5.413413 5.413413 0.173175 -0.000000
94 Cu 1 5.412573 5.412573 0.174854 -0.000000
95 O 2 3.241704 3.241704 -0.483408 0.000001
96 Cu 1 5.414156 5.414156 0.171688 -0.000000
97 Cu 1 5.413597 5.413597 0.172806 -0.000000
98 Cu 1 5.412759 5.412759 0.174482 -0.000000
99 O 2 3.241604 3.241604 -0.483208 0.000000
100 Cu 1 5.291844 5.291844 0.416311 -0.000000
101 Cu 1 5.389682 5.389682 0.220636 -0.000000
102 Cu 1 5.391431 5.391431 0.217138 0.000000
103 O 2 3.233334 3.233335 -0.466669 -0.000000
104 Cu 1 5.412595 5.412595 0.174810 0.000000
105 Cu 1 5.291192 5.291193 0.417615 -0.000000
106 Cu 1 5.399669 5.399670 0.200661 -0.000001
107 Cu 1 5.388354 5.388354 0.223291 0.000000
108 O 2 3.233714 3.233713 -0.467427 0.000001
109 Cu 1 5.364164 5.364163 0.271672 0.000001
110 Cu 1 5.400909 5.400909 0.198182 0.000000
111 Cu 1 5.361803 5.361802 0.276395 0.000000
112 O 2 3.228598 3.228599 -0.457197 -0.000001
113 Cu 1 5.390385 5.390385 0.219230 -0.000000
114 Cu 1 5.407773 5.407773 0.184454 -0.000001
115 Cu 1 5.382634 5.382635 0.234731 -0.000001
116 Cu 1 5.398008 5.398008 0.203983 0.000000
117 O 2 3.245446 3.245446 -0.490892 -0.000000
118 Cu 1 5.312561 5.312561 0.374878 0.000000
119 O 2 3.237131 3.237131 -0.474262 -0.000000
120 Cu 1 5.370538 5.370537 0.258925 0.000000
121 Cu 1 5.334779 5.334779 0.330443 -0.000000
122 O 2 3.230091 3.230091 -0.460182 -0.000000
123 Cu 1 5.383952 5.383952 0.232095 -0.000000
124 Cu 1 5.387436 5.387437 0.225127 -0.000001
125 Cu 1 5.400035 5.400035 0.199930 0.000000
126 O 2 3.228169 3.228169 -0.456337 0.000000
127 Cu 1 5.381219 5.381219 0.237562 0.000000
128 Cu 1 5.398739 5.398739 0.202522 0.000001
129 Cu 1 5.402325 5.402325 0.195350 -0.000000
130 O 2 3.246920 3.246921 -0.493841 -0.000000
131 Cu 1 5.366737 5.366737 0.266527 0.000000
132 Cu 1 5.371925 5.371925 0.256150 -0.000000
133 Cu 1 5.377005 5.377005 0.245989 0.000000
134 O 2 3.226903 3.226903 -0.453806 0.000000
135 Cu 1 5.394508 5.394508 0.210984 -0.000000
136 Cu 1 5.409243 5.409243 0.181513 0.000000
137 Cu 1 5.395258 5.395259 0.209483 -0.000000
138 Cu 1 5.409566 5.409566 0.180867 -0.000000
139 O 2 3.246672 3.246672 -0.493344 -0.000000
140 Cu 1 5.302897 5.302896 0.394207 0.000000
141 O 2 3.235679 3.235679 -0.471357 -0.000000
142 Cu 1 5.388347 5.388347 0.223306 -0.000000
143 Cu 1 5.397253 5.397253 0.205494 0.000000
144 Cu 1 5.369155 5.369155 0.261690 -0.000000
145 Cu 1 5.404664 5.404663 0.190673 0.000000
146 O 2 3.239551 3.239551 -0.479102 0.000000
147 Cu 1 5.359234 5.359234 0.281532 -0.000000
148 O 2 3.232930 3.232930 -0.465859 0.000000
149 O 2 3.239956 3.239955 -0.479911 0.000002
150 Cu 1 5.365628 5.365629 0.268743 -0.000000
151 Cu 1 5.389649 5.389649 0.220703 -0.000000
152 Cu 1 5.361116 5.361116 0.277768 0.000000
153 O 2 3.226671 3.226671 -0.453342 -0.000000
154 Cu 1 5.330986 5.330987 0.338027 -0.000001
155 O 2 3.235311 3.235310 -0.470621 0.000001
156 O 2 3.246785 3.246787 -0.493571 -0.000002
157 Cu 1 5.365519 5.365519 0.268962 0.000000
158 Cu 1 5.392959 5.392959 0.214081 -0.000000
159 Cu 1 5.373493 5.373493 0.253014 -0.000000
160 Cu 1 5.395538 5.395538 0.208924 0.000000
161 O 2 3.224093 3.224093 -0.448186 -0.000000
162 Cu 1 5.376648 5.376648 0.246704 -0.000000
163 Cu 1 5.398044 5.398044 0.203912 0.000001
164 Cu 1 5.400789 5.400788 0.198423 0.000000
165 O 2 3.242458 3.242458 -0.484916 -0.000000
166 Cu 1 5.359535 5.359535 0.280930 0.000000
167 Cu 1 5.397341 5.397342 0.205317 -0.000001
168 Cu 1 5.355188 5.355188 0.289624 0.000000
169 O 2 3.227712 3.227712 -0.455425 -0.000000
170 Cu 1 5.392844 5.392844 0.214312 -0.000000
171 Cu 1 5.400020 5.400020 0.199960 0.000000
172 Cu 1 5.393662 5.393662 0.212676 -0.000000
173 Cu 1 5.375791 5.375790 0.248420 0.000001
174 O 2 3.251958 3.251959 -0.503917 -0.000000
175 Cu 1 5.304587 5.304587 0.390825 -0.000000
176 O 2 3.228660 3.228660 -0.457319 -0.000000
177 O 2 3.233943 3.233942 -0.467885 0.000001
178 Cu 1 5.320440 5.320440 0.359120 -0.000000
179 O 2 3.236793 3.236792 -0.473585 0.000001
180 O 2 3.245111 3.245113 -0.490224 -0.000002
181 Cu 1 5.375849 5.375849 0.248302 -0.000000
182 O 2 3.230421 3.230421 -0.460841 -0.000000
183 Cu 1 5.392876 5.392876 0.214248 -0.000000
184 Cu 1 5.401685 5.401684 0.196631 0.000000
185 Cu 1 5.375566 5.375566 0.248869 -0.000000
186 Cu 1 5.398036 5.398036 0.203928 0.000000
187 O 2 3.246322 3.246323 -0.492645 -0.000000
188 O 2 3.243931 3.243932 -0.487863 -0.000002
189 Cu 1 5.377032 5.377032 0.245936 -0.000000
190 Cu 1 5.308955 5.308955 0.382091 -0.000000
191 O 2 3.237081 3.237081 -0.474163 0.000000
192 Cu 1 5.383161 5.383161 0.233679 0.000000
193 O 2 3.227108 3.227108 -0.454215 0.000000
194 Cu 1 5.384319 5.384319 0.231362 0.000000
195 Cu 1 5.386444 5.386443 0.227113 0.000000
196 Cu 1 5.398495 5.398495 0.203009 -0.000000
197 O 2 3.249214 3.249214 -0.498429 -0.000000
198 Cu 1 5.395056 5.395055 0.209889 0.000000
199 Cu 1 5.398096 5.398095 0.203809 0.000001
200 Cu 1 5.371210 5.371210 0.257581 0.000000
201 Cu 1 5.393418 5.393418 0.213164 0.000001
202 O 2 3.247563 3.247563 -0.495126 -0.000000
203 Cu 1 5.324765 5.324765 0.350471 -0.000000
204 O 2 3.226152 3.226151 -0.452303 0.000000
205 O 2 3.236630 3.236630 -0.473260 0.000000
206 Cu 1 5.371592 5.371592 0.256817 -0.000000
207 O 2 3.225819 3.225819 -0.451639 -0.000000
208 Cu 1 5.388531 5.388531 0.222939 -0.000000
209 Cu 1 5.390219 5.390219 0.219563 -0.000000
210 Cu 1 5.392202 5.392203 0.215594 -0.000001
211 Cu 1 5.374714 5.374713 0.250573 0.000000
212 Cu 1 5.372445 5.372445 0.255110 0.000000
213 Cu 1 5.367752 5.367751 0.264497 0.000000
214 O 2 3.244232 3.244232 -0.488464 0.000000
215 O 2 3.237286 3.237285 -0.474571 0.000002
216 O 2 3.247075 3.247076 -0.494150 -0.000001
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.686 5.686 0.000 -0.372
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.627 2.627 0.000 0.746
4 Cu 1 11.000 5.714 5.714 -0.000 -0.428
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 -0.000 0.003
9 Cu 1 11.000 5.691 5.691 0.000 -0.381
10 Cu 1 11.000 5.688 5.688 0.000 -0.375
11 Cu 1 11.000 5.691 5.691 -0.000 -0.382
12 O 2 6.000 2.621 2.621 0.000 0.759
13 Cu 1 11.000 5.714 5.714 -0.000 -0.427
14 Cu 1 11.000 5.714 5.714 0.000 -0.428
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 -0.000 0.530
20 Cu 1 11.000 5.499 5.499 -0.000 0.002
21 Cu 1 11.000 5.688 5.688 -0.000 -0.375
22 Cu 1 11.000 5.689 5.689 0.000 -0.377
23 Cu 1 11.000 5.690 5.690 0.000 -0.380
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.695 5.695 0.000 -0.389
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.629 2.629 0.000 0.741
28 Cu 1 11.000 5.498 5.498 -0.000 0.004
29 Cu 1 11.000 5.691 5.691 0.000 -0.382
30 Cu 1 11.000 5.687 5.687 -0.000 -0.374
31 Cu 1 11.000 5.690 5.690 0.000 -0.381
32 O 2 6.000 2.621 2.621 -0.000 0.759
33 Cu 1 11.000 5.694 5.694 0.000 -0.388
34 O 2 6.000 2.620 2.620 0.000 0.759
35 O 2 6.000 2.628 2.628 0.000 0.745
36 Cu 1 11.000 5.714 5.714 0.000 -0.427
37 O 2 6.000 2.629 2.629 -0.000 0.741
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.427
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.498 5.498 0.000 0.004
43 Cu 1 11.000 5.690 5.690 0.000 -0.380
44 Cu 1 11.000 5.688 5.688 0.000 -0.377
45 Cu 1 11.000 5.692 5.692 0.000 -0.383
46 O 2 6.000 2.620 2.620 -0.000 0.759
47 Cu 1 11.000 5.687 5.687 0.000 -0.375
48 O 2 6.000 2.620 2.620 -0.000 0.760
49 Cu 1 11.000 5.714 5.714 -0.000 -0.427
50 Cu 1 11.000 5.713 5.713 -0.000 -0.427
51 O 2 6.000 2.735 2.735 0.000 0.530
52 Cu 1 11.000 5.499 5.499 -0.000 0.003
53 Cu 1 11.000 5.690 5.690 -0.000 -0.380
54 Cu 1 11.000 5.689 5.689 -0.000 -0.378
55 Cu 1 11.000 5.690 5.690 0.000 -0.380
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.695 5.695 0.000 -0.391
58 O 2 6.000 2.620 2.620 -0.000 0.759
59 O 2 6.000 2.629 2.629 0.000 0.741
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.687 5.687 0.000 -0.375
65 O 2 6.000 2.620 2.620 -0.000 0.759
66 O 2 6.000 2.627 2.627 0.000 0.747
67 Cu 1 11.000 5.714 5.714 0.000 -0.427
68 Cu 1 11.000 5.498 5.498 -0.000 0.004
69 Cu 1 11.000 5.690 5.690 0.000 -0.380
70 Cu 1 11.000 5.686 5.686 0.000 -0.373
71 Cu 1 11.000 5.691 5.691 0.000 -0.382
72 O 2 6.000 2.621 2.621 0.000 0.759
73 Cu 1 11.000 5.691 5.691 -0.000 -0.381
74 Cu 1 11.000 5.686 5.686 0.000 -0.372
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.627 2.627 0.000 0.745
77 Cu 1 11.000 5.694 5.694 0.000 -0.388
78 O 2 6.000 2.620 2.620 0.000 0.759
79 O 2 6.000 2.629 2.629 0.000 0.742
80 Cu 1 11.000 5.688 5.688 0.000 -0.375
81 O 2 6.000 2.628 2.628 -0.000 0.744
82 Cu 1 11.000 5.691 5.691 0.000 -0.382
83 Cu 1 11.000 5.686 5.686 0.000 -0.371
84 O 2 6.000 2.620 2.620 0.000 0.759
85 Cu 1 11.000 5.498 5.498 -0.000 0.003
86 Cu 1 11.000 5.686 5.686 -0.000 -0.372
87 Cu 1 11.000 5.691 5.691 -0.000 -0.382
88 O 2 6.000 2.621 2.621 0.000 0.759
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.714 5.714 -0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 -0.000 -0.428
94 Cu 1 11.000 5.714 5.714 -0.000 -0.427
95 O 2 6.000 2.735 2.735 0.000 0.530
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.498 5.498 -0.000 0.003
101 Cu 1 11.000 5.689 5.689 0.000 -0.379
102 Cu 1 11.000 5.690 5.690 0.000 -0.381
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.498 5.498 -0.000 0.004
106 Cu 1 11.000 5.688 5.688 -0.000 -0.377
107 Cu 1 11.000 5.692 5.692 0.000 -0.384
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.653 5.653 0.000 -0.306
110 Cu 1 11.000 5.670 5.670 0.000 -0.341
111 Cu 1 11.000 5.640 5.640 0.000 -0.279
112 O 2 6.000 2.655 2.655 -0.000 0.690
113 Cu 1 11.000 5.658 5.658 0.000 -0.315
114 Cu 1 11.000 5.688 5.688 -0.000 -0.376
115 Cu 1 11.000 5.674 5.674 -0.000 -0.348
116 Cu 1 11.000 5.679 5.679 0.000 -0.358
117 O 2 6.000 2.633 2.633 -0.000 0.735
118 Cu 1 11.000 5.577 5.577 -0.000 -0.155
119 O 2 6.000 2.670 2.670 -0.000 0.659
120 Cu 1 11.000 5.689 5.689 0.000 -0.378
121 Cu 1 11.000 5.624 5.624 0.000 -0.248
122 O 2 6.000 2.679 2.679 -0.000 0.642
123 Cu 1 11.000 5.653 5.653 -0.000 -0.306
124 Cu 1 11.000 5.664 5.664 -0.000 -0.328
125 Cu 1 11.000 5.683 5.683 0.000 -0.366
126 O 2 6.000 2.647 2.647 -0.000 0.706
127 Cu 1 11.000 5.658 5.658 0.000 -0.317
128 Cu 1 11.000 5.667 5.667 -0.000 -0.333
129 Cu 1 11.000 5.700 5.700 -0.000 -0.399
130 O 2 6.000 2.651 2.651 -0.000 0.697
131 Cu 1 11.000 5.644 5.644 0.000 -0.287
132 Cu 1 11.000 5.663 5.663 0.000 -0.326
133 Cu 1 11.000 5.653 5.653 -0.000 -0.307
134 O 2 6.000 2.648 2.648 -0.000 0.704
135 Cu 1 11.000 5.658 5.658 0.000 -0.316
136 Cu 1 11.000 5.688 5.688 -0.000 -0.375
137 Cu 1 11.000 5.687 5.687 -0.000 -0.373
138 Cu 1 11.000 5.703 5.703 -0.000 -0.407
139 O 2 6.000 2.645 2.645 -0.000 0.710
140 Cu 1 11.000 5.552 5.552 -0.000 -0.104
141 O 2 6.000 2.663 2.663 0.000 0.674
142 Cu 1 11.000 5.658 5.658 -0.000 -0.317
143 Cu 1 11.000 5.676 5.676 0.000 -0.351
144 Cu 1 11.000 5.683 5.683 0.000 -0.366
145 Cu 1 11.000 5.693 5.693 0.000 -0.386
146 O 2 6.000 2.655 2.655 0.000 0.690
147 Cu 1 11.000 5.676 5.676 0.000 -0.351
148 O 2 6.000 2.676 2.676 -0.000 0.648
149 O 2 6.000 2.760 2.760 0.000 0.480
150 Cu 1 11.000 5.655 5.655 0.000 -0.309
151 Cu 1 11.000 5.663 5.663 0.000 -0.327
152 Cu 1 11.000 5.641 5.641 -0.000 -0.283
153 O 2 6.000 2.652 2.652 -0.000 0.697
154 Cu 1 11.000 5.629 5.629 -0.000 -0.258
155 O 2 6.000 2.654 2.654 0.000 0.692
156 O 2 6.000 2.770 2.770 -0.000 0.460
157 Cu 1 11.000 5.685 5.685 0.000 -0.370
158 Cu 1 11.000 5.668 5.668 -0.000 -0.336
159 Cu 1 11.000 5.649 5.649 -0.000 -0.297
160 Cu 1 11.000 5.682 5.682 0.000 -0.364
161 O 2 6.000 2.640 2.640 -0.000 0.720
162 Cu 1 11.000 5.656 5.656 0.000 -0.311
163 Cu 1 11.000 5.692 5.692 0.000 -0.383
164 Cu 1 11.000 5.699 5.699 0.000 -0.399
165 O 2 6.000 2.642 2.642 -0.000 0.717
166 Cu 1 11.000 5.658 5.658 0.000 -0.315
167 Cu 1 11.000 5.675 5.675 -0.000 -0.350
168 Cu 1 11.000 5.634 5.634 -0.000 -0.268
169 O 2 6.000 2.649 2.649 -0.000 0.701
170 Cu 1 11.000 5.661 5.661 -0.000 -0.322
171 Cu 1 11.000 5.681 5.681 0.000 -0.361
172 Cu 1 11.000 5.691 5.691 -0.000 -0.382
173 Cu 1 11.000 5.663 5.663 0.000 -0.326
174 O 2 6.000 2.648 2.648 -0.000 0.704
175 Cu 1 11.000 5.567 5.567 -0.000 -0.134
176 O 2 6.000 2.669 2.669 -0.000 0.663
177 O 2 6.000 2.733 2.733 0.000 0.533
178 Cu 1 11.000 5.590 5.590 -0.000 -0.180
179 O 2 6.000 2.644 2.644 0.000 0.713
180 O 2 6.000 2.732 2.732 -0.000 0.536
181 Cu 1 11.000 5.643 5.643 -0.000 -0.286
182 O 2 6.000 2.651 2.651 -0.000 0.698
183 Cu 1 11.000 5.658 5.658 -0.000 -0.315
184 Cu 1 11.000 5.679 5.679 0.000 -0.357
185 Cu 1 11.000 5.680 5.680 -0.000 -0.359
186 Cu 1 11.000 5.695 5.695 -0.000 -0.391
187 O 2 6.000 2.646 2.646 -0.000 0.707
188 O 2 6.000 2.747 2.747 -0.000 0.506
189 Cu 1 11.000 5.681 5.681 -0.000 -0.363
190 Cu 1 11.000 5.570 5.570 0.000 -0.141
191 O 2 6.000 2.660 2.660 -0.000 0.679
192 Cu 1 11.000 5.667 5.667 0.000 -0.333
193 O 2 6.000 2.638 2.638 0.000 0.724
194 Cu 1 11.000 5.654 5.654 -0.000 -0.308
195 Cu 1 11.000 5.683 5.683 -0.000 -0.366
196 Cu 1 11.000 5.685 5.685 -0.000 -0.369
197 O 2 6.000 2.635 2.635 -0.000 0.729
198 Cu 1 11.000 5.660 5.660 0.000 -0.319
199 Cu 1 11.000 5.670 5.670 0.000 -0.339
200 Cu 1 11.000 5.669 5.669 0.000 -0.338
201 Cu 1 11.000 5.677 5.677 -0.000 -0.355
202 O 2 6.000 2.669 2.669 -0.000 0.662
203 Cu 1 11.000 5.609 5.609 -0.000 -0.218
204 O 2 6.000 2.679 2.679 0.000 0.643
205 O 2 6.000 2.754 2.754 0.000 0.493
206 Cu 1 11.000 5.662 5.662 0.000 -0.324
207 O 2 6.000 2.653 2.653 -0.000 0.695
208 Cu 1 11.000 5.661 5.661 -0.000 -0.322
209 Cu 1 11.000 5.666 5.666 0.000 -0.333
210 Cu 1 11.000 5.673 5.673 -0.000 -0.346
211 Cu 1 11.000 5.653 5.653 0.000 -0.306
212 Cu 1 11.000 5.653 5.653 0.000 -0.307
213 Cu 1 11.000 5.651 5.651 0.000 -0.302
214 O 2 6.000 2.758 2.758 0.000 0.483
215 O 2 6.000 2.759 2.759 0.000 0.481
216 O 2 6.000 2.753 2.753 -0.000 0.494
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.011 0.011 0.012 0.011 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.722
10 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.724
47 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.721
86 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.716
109 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.943 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.012 0.012 0.013 0.013 0.012 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.720
115 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.946 0.946 0.946 0.946 4.728
116 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.725
121 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.718
125 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.731
128 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.011 0.010 0.010 0.010 0.011 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.718
131 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.720
132 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.722
135 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.726
136 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.722
142 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.723
144 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.721
147 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.718
160 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.728
163 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.728
164 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.716
166 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.728
173 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.719
181 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.944 0.944 0.944 0.945 4.722
183 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.728
184 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.720
192 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.728
196 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.723
198 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.946 0.946 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.732
201 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.946 0.946 0.946 0.946 0.946 4.728
203 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.718
211 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.721
212 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.720
213 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.011 0.011 0.012 0.011 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.722
10 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.724
47 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.726
74 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.721
86 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.716
109 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.943 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.012 0.012 0.013 0.013 0.012 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.720
115 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.946 0.946 0.946 0.946 4.728
116 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.722
120 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.725
121 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.718
125 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.731
128 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.011 0.010 0.010 0.010 0.011 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.718
131 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.720
132 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.720
133 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.722
135 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.726
136 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.722
142 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.723
144 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.721
147 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.945 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.945 0.945 0.945 0.945 0.945 4.723
159 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.718
160 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.728
163 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.728
164 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.716
166 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.728
173 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.719
181 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.945 0.944 0.944 0.944 0.945 4.722
183 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.728
184 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.720
192 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.945 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.726
195 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.728
196 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.945 0.945 0.945 4.723
198 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.945 0.946 0.946 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.732
201 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.946 0.946 0.946 0.946 0.946 4.728
203 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.944 0.944 0.944 0.944 0.944 4.718
211 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.721
212 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.720
213 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.391539451386052
-------- Informations at step = 32 ------------
Optimization Method = BFGS
Total Energy = -8065.3915394514
Real energy change = 0.0109774163
Predicted change in energy = -0.0105416692
Scaling factor = 0.6901230236
Step size = 0.1327466430
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 388.315
Convergence check :
Max. step size = 0.1327466430
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0264799047
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0121912209
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0023722570
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 33
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.9 0.02996915 -8065.2768032267 -8.07E+03
2 Broy./Diag. 0.10E+00 10.4 0.00525013 -8063.5720854984 1.70E+00
3 Broy./Diag. 0.10E+00 11.0 0.02003606 -8064.3727638450 -8.01E-01
4 Broy./Diag. 0.10E+00 10.6 0.00350214 -8065.4461529704 -1.07E+00
5 Broy./Diag. 0.10E+00 10.6 0.00345710 -8065.4789775401 -3.28E-02
6 Broy./Diag. 0.10E+00 10.7 0.00119633 -8065.5043688010 -2.54E-02
7 Broy./Diag. 0.10E+00 10.9 0.00139397 -8065.3902281754 1.14E-01
8 Broy./Diag. 0.10E+00 11.0 0.00076257 -8065.3239330911 6.63E-02
9 Broy./Diag. 0.10E+00 11.3 0.00050088 -8065.3406546204 -1.67E-02
10 Broy./Diag. 0.10E+00 11.1 0.00034225 -8065.3672994554 -2.66E-02
11 Broy./Diag. 0.10E+00 10.8 0.00011106 -8065.3892726513 -2.20E-02
12 Broy./Diag. 0.10E+00 10.9 0.00023541 -8065.3960759723 -6.80E-03
13 Broy./Diag. 0.10E+00 11.0 0.00005508 -8065.3914240413 4.65E-03
14 Broy./Diag. 0.10E+00 11.5 0.00010079 -8065.3893133380 2.11E-03
15 Broy./Diag. 0.10E+00 12.1 0.00001713 -8065.3881427943 1.17E-03
16 Broy./Diag. 0.10E+00 11.1 0.00011520 -8065.3865669377 1.58E-03
17 Broy./Diag. 0.10E+00 11.3 0.00000987 -8065.3860037085 5.63E-04
18 Broy./Diag. 0.10E+00 11.1 0.00004429 -8065.3879493921 -1.95E-03
19 Broy./Diag. 0.10E+00 11.3 0.00002470 -8065.3908841114 -2.93E-03
20 Broy./Diag. 0.10E+00 11.4 0.00004073 -8065.3916925906 -8.08E-04
21 Broy./Diag. 0.10E+00 11.6 0.00001496 -8065.3916038450 8.87E-05
22 Broy./Diag. 0.10E+00 12.0 0.00001351 -8065.3897232779 1.88E-03
23 Broy./Diag. 0.10E+00 11.6 0.00001780 -8065.3889386994 7.85E-04
24 Broy./Diag. 0.10E+00 11.2 0.00000595 -8065.3895620515 -6.23E-04
25 Broy./Diag. 0.10E+00 11.4 0.00001511 -8065.3903426883 -7.81E-04
26 Broy./Diag. 0.10E+00 11.3 0.00000271 -8065.3910917900 -7.49E-04
27 Broy./Diag. 0.10E+00 11.5 0.00001410 -8065.3909445169 1.47E-04
28 Broy./Diag. 0.10E+00 12.2 0.00000147 -8065.3903917777 5.53E-04
29 Broy./Diag. 0.10E+00 11.5 0.00000418 -8065.3901979740 1.94E-04
30 Broy./Diag. 0.10E+00 12.0 0.00000109 -8065.3901126362 8.53E-05
31 Broy./Diag. 0.10E+00 12.0 0.00000249 -8065.3903240760 -2.11E-04
32 Broy./Diag. 0.10E+00 12.0 0.00000246 -8065.3905089975 -1.85E-04
33 Broy./Diag. 0.10E+00 12.5 0.00000113 -8065.3904246605 8.43E-05
34 Broy./Diag. 0.10E+00 12.0 0.00000161 -8065.3903561198 6.85E-05
35 Broy./Diag. 0.10E+00 12.2 0.00000080 -8065.3903547944 1.33E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -2015.9997265945 0.0002734055
Core density on regular grids: 2015.9999819667 -0.0000180333
Total charge density on r-space grids: 0.0002553722
Total charge density g-space grids: 0.0002553722
Overlap energy of the core charge distribution: 0.00001331662973
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.28513067754284
Hartree energy: 1542.60533062918762
Exchange-correlation energy: -1375.12430784840012
Dispersion energy: -1.56883156309554
DFT+U energy: 11.29856282893348
Total energy: -8065.39035479439099
Integrated absolute spin density : 0.0001931195
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.377489 5.377489 0.245022 -0.000000
2 O 2 3.238998 3.238998 -0.477996 -0.000000
3 O 2 3.231976 3.231977 -0.463953 -0.000000
4 Cu 1 5.414454 5.414453 0.171093 0.000000
5 Cu 1 5.413076 5.413077 0.173847 -0.000000
6 Cu 1 5.413243 5.413243 0.173514 -0.000000
7 O 2 3.241635 3.241635 -0.483270 -0.000000
8 Cu 1 5.292236 5.292235 0.415529 0.000000
9 Cu 1 5.386500 5.386499 0.227001 0.000000
10 Cu 1 5.396984 5.396984 0.206032 -0.000000
11 Cu 1 5.386518 5.386518 0.226964 0.000000
12 O 2 3.234075 3.234075 -0.468150 -0.000000
13 Cu 1 5.412768 5.412768 0.174465 0.000000
14 Cu 1 5.412545 5.412545 0.174910 -0.000000
15 O 2 3.241699 3.241699 -0.483397 0.000000
16 Cu 1 5.413244 5.413244 0.173511 -0.000000
17 Cu 1 5.412725 5.412726 0.174549 -0.000000
18 Cu 1 5.412817 5.412818 0.174365 -0.000000
19 O 2 3.241856 3.241856 -0.483712 0.000000
20 Cu 1 5.293269 5.293269 0.413462 0.000000
21 Cu 1 5.387314 5.387314 0.225373 -0.000000
22 Cu 1 5.386244 5.386244 0.227513 -0.000000
23 Cu 1 5.390365 5.390365 0.219270 -0.000000
24 O 2 3.233103 3.233103 -0.466206 0.000000
25 Cu 1 5.374937 5.374937 0.250125 0.000000
26 O 2 3.239280 3.239280 -0.478561 -0.000000
27 O 2 3.235301 3.235302 -0.470603 -0.000000
28 Cu 1 5.291834 5.291834 0.416331 -0.000000
29 Cu 1 5.387966 5.387966 0.224068 -0.000000
30 Cu 1 5.398111 5.398111 0.203777 -0.000000
31 Cu 1 5.390834 5.390835 0.218331 -0.000001
32 O 2 3.232810 3.232810 -0.465620 0.000000
33 Cu 1 5.383022 5.383021 0.233957 0.000001
34 O 2 3.240313 3.240314 -0.480627 -0.000000
35 O 2 3.230321 3.230321 -0.460642 -0.000001
36 Cu 1 5.412768 5.412768 0.174465 -0.000000
37 O 2 3.230450 3.230450 -0.460900 -0.000000
38 Cu 1 5.414157 5.414158 0.171685 -0.000000
39 Cu 1 5.413369 5.413369 0.173262 0.000000
40 Cu 1 5.413114 5.413115 0.173771 -0.000000
41 O 2 3.241572 3.241572 -0.483145 0.000000
42 Cu 1 5.291373 5.291373 0.417254 -0.000000
43 Cu 1 5.392954 5.392954 0.214092 0.000000
44 Cu 1 5.397197 5.397198 0.205605 -0.000000
45 Cu 1 5.392052 5.392053 0.215895 -0.000000
46 O 2 3.231658 3.231657 -0.463315 0.000000
47 Cu 1 5.378624 5.378624 0.242752 0.000000
48 O 2 3.239589 3.239589 -0.479177 0.000000
49 Cu 1 5.412915 5.412915 0.174170 0.000000
50 Cu 1 5.411652 5.411652 0.176696 0.000000
51 O 2 3.241690 3.241691 -0.483381 -0.000000
52 Cu 1 5.292634 5.292634 0.414732 -0.000000
53 Cu 1 5.385686 5.385686 0.228628 -0.000000
54 Cu 1 5.387049 5.387049 0.225901 0.000000
55 Cu 1 5.389104 5.389104 0.221791 -0.000000
56 O 2 3.234099 3.234099 -0.468198 0.000000
57 Cu 1 5.378575 5.378575 0.242850 -0.000001
58 O 2 3.239881 3.239881 -0.479762 0.000000
59 O 2 3.235948 3.235948 -0.471896 -0.000000
60 Cu 1 5.414598 5.414598 0.170805 -0.000000
61 Cu 1 5.413762 5.413762 0.172476 0.000000
62 Cu 1 5.413090 5.413090 0.173820 0.000000
63 O 2 3.241582 3.241582 -0.483164 -0.000000
64 Cu 1 5.382092 5.382092 0.235816 0.000000
65 O 2 3.239702 3.239702 -0.479403 0.000000
66 O 2 3.231777 3.231777 -0.463555 0.000000
67 Cu 1 5.412926 5.412926 0.174148 -0.000000
68 Cu 1 5.291413 5.291413 0.417173 0.000000
69 Cu 1 5.391860 5.391860 0.216280 0.000000
70 Cu 1 5.398910 5.398910 0.202180 0.000000
71 Cu 1 5.389951 5.389951 0.220099 0.000000
72 O 2 3.231570 3.231570 -0.463140 0.000000
73 Cu 1 5.388066 5.388066 0.223868 0.000000
74 Cu 1 5.369785 5.369785 0.260429 0.000000
75 O 2 3.239014 3.239014 -0.478028 0.000000
76 O 2 3.231665 3.231665 -0.463330 -0.000000
77 Cu 1 5.381207 5.381207 0.237585 -0.000000
78 O 2 3.240057 3.240057 -0.480114 -0.000000
79 O 2 3.234129 3.234129 -0.468258 -0.000000
80 Cu 1 5.392191 5.392191 0.215618 -0.000001
81 O 2 3.228658 3.228658 -0.457316 0.000000
82 Cu 1 5.388094 5.388093 0.223813 0.000000
83 Cu 1 5.382331 5.382331 0.235339 0.000000
84 O 2 3.240142 3.240142 -0.480285 -0.000000
85 Cu 1 5.292418 5.292418 0.415164 0.000000
86 Cu 1 5.395911 5.395911 0.208178 -0.000000
87 Cu 1 5.388714 5.388714 0.222572 0.000000
88 O 2 3.232733 3.232733 -0.465466 -0.000000
89 Cu 1 5.414170 5.414170 0.171660 0.000000
90 Cu 1 5.412777 5.412776 0.174447 0.000001
91 Cu 1 5.412760 5.412760 0.174480 0.000000
92 O 2 3.241703 3.241704 -0.483407 -0.000001
93 Cu 1 5.413392 5.413391 0.173217 0.000000
94 Cu 1 5.412632 5.412631 0.174737 0.000001
95 O 2 3.241718 3.241720 -0.483438 -0.000001
96 Cu 1 5.414089 5.414089 0.171822 0.000000
97 Cu 1 5.413651 5.413651 0.172698 0.000000
98 Cu 1 5.412796 5.412796 0.174408 0.000000
99 O 2 3.241608 3.241609 -0.483217 -0.000000
100 Cu 1 5.291853 5.291853 0.416293 0.000000
101 Cu 1 5.389705 5.389706 0.220589 -0.000000
102 Cu 1 5.391444 5.391444 0.217111 -0.000000
103 O 2 3.233379 3.233378 -0.466757 0.000001
104 Cu 1 5.412639 5.412639 0.174722 0.000000
105 Cu 1 5.291196 5.291195 0.417609 0.000000
106 Cu 1 5.399527 5.399526 0.200947 0.000001
107 Cu 1 5.388425 5.388424 0.223151 0.000000
108 O 2 3.233709 3.233710 -0.467419 -0.000000
109 Cu 1 5.363496 5.363497 0.273007 -0.000001
110 Cu 1 5.401238 5.401238 0.197525 -0.000000
111 Cu 1 5.361703 5.361703 0.276594 0.000000
112 O 2 3.228035 3.228035 -0.456070 0.000000
113 Cu 1 5.390411 5.390411 0.219177 0.000000
114 Cu 1 5.407455 5.407455 0.185090 0.000000
115 Cu 1 5.381775 5.381775 0.236449 0.000000
116 Cu 1 5.398015 5.398015 0.203970 0.000000
117 O 2 3.245145 3.245146 -0.490292 -0.000001
118 Cu 1 5.313734 5.313733 0.372533 0.000000
119 O 2 3.236984 3.236984 -0.473967 0.000000
120 Cu 1 5.371580 5.371580 0.256841 -0.000000
121 Cu 1 5.335641 5.335641 0.328718 0.000001
122 O 2 3.229995 3.229995 -0.459990 0.000000
123 Cu 1 5.383884 5.383884 0.232232 0.000000
124 Cu 1 5.388624 5.388624 0.222752 0.000000
125 Cu 1 5.399143 5.399143 0.201715 0.000000
126 O 2 3.228457 3.228457 -0.456915 -0.000000
127 Cu 1 5.381562 5.381563 0.236875 -0.000000
128 Cu 1 5.397521 5.397521 0.204959 0.000000
129 Cu 1 5.400715 5.400715 0.198569 0.000000
130 O 2 3.245600 3.245600 -0.491201 -0.000000
131 Cu 1 5.367952 5.367953 0.264095 -0.000000
132 Cu 1 5.372274 5.372274 0.255453 0.000000
133 Cu 1 5.378420 5.378419 0.243161 0.000000
134 O 2 3.227344 3.227344 -0.454688 -0.000000
135 Cu 1 5.394719 5.394718 0.210563 0.000000
136 Cu 1 5.407827 5.407827 0.184346 0.000000
137 Cu 1 5.396447 5.396447 0.207106 0.000000
138 Cu 1 5.408149 5.408149 0.183702 -0.000000
139 O 2 3.246944 3.246944 -0.493888 0.000000
140 Cu 1 5.302859 5.302859 0.394282 -0.000000
141 O 2 3.235489 3.235489 -0.470977 -0.000000
142 Cu 1 5.389172 5.389172 0.221656 0.000001
143 Cu 1 5.395679 5.395679 0.208642 -0.000000
144 Cu 1 5.369132 5.369132 0.261737 0.000000
145 Cu 1 5.403190 5.403190 0.193620 -0.000001
146 O 2 3.239885 3.239886 -0.479771 -0.000000
147 Cu 1 5.358609 5.358608 0.282783 0.000001
148 O 2 3.232959 3.232958 -0.465917 0.000000
149 O 2 3.240674 3.240674 -0.481348 -0.000000
150 Cu 1 5.363461 5.363461 0.273078 -0.000000
151 Cu 1 5.391525 5.391525 0.216950 -0.000000
152 Cu 1 5.360268 5.360268 0.279464 -0.000000
153 O 2 3.226971 3.226971 -0.453942 0.000000
154 Cu 1 5.333563 5.333562 0.332875 0.000001
155 O 2 3.234967 3.234967 -0.469934 -0.000000
156 O 2 3.246907 3.246907 -0.493814 -0.000000
157 Cu 1 5.365562 5.365562 0.268876 0.000000
158 Cu 1 5.393841 5.393842 0.212317 -0.000000
159 Cu 1 5.375009 5.375009 0.249982 -0.000000
160 Cu 1 5.394010 5.394010 0.211980 -0.000000
161 O 2 3.225280 3.225279 -0.450559 0.000001
162 Cu 1 5.376807 5.376808 0.246385 -0.000000
163 Cu 1 5.396255 5.396256 0.207489 -0.000000
164 Cu 1 5.400943 5.400943 0.198114 -0.000000
165 O 2 3.242066 3.242066 -0.484132 -0.000000
166 Cu 1 5.358442 5.358443 0.283115 -0.000000
167 Cu 1 5.396989 5.396989 0.206022 -0.000000
168 Cu 1 5.356853 5.356853 0.286294 0.000000
169 O 2 3.226710 3.226710 -0.453421 0.000000
170 Cu 1 5.393508 5.393508 0.212983 0.000000
171 Cu 1 5.399109 5.399109 0.201782 -0.000000
172 Cu 1 5.393774 5.393774 0.212452 0.000001
173 Cu 1 5.377028 5.377029 0.245943 -0.000000
174 O 2 3.251220 3.251220 -0.502440 -0.000000
175 Cu 1 5.305128 5.305129 0.389743 -0.000000
176 O 2 3.228170 3.228170 -0.456339 0.000000
177 O 2 3.234482 3.234483 -0.468965 -0.000000
178 Cu 1 5.321906 5.321905 0.356189 0.000001
179 O 2 3.236475 3.236475 -0.472950 0.000000
180 O 2 3.245170 3.245169 -0.490339 0.000001
181 Cu 1 5.375709 5.375709 0.248583 -0.000000
182 O 2 3.230731 3.230731 -0.461462 0.000000
183 Cu 1 5.393014 5.393014 0.213971 0.000000
184 Cu 1 5.399128 5.399127 0.201745 0.000001
185 Cu 1 5.374096 5.374096 0.251807 -0.000000
186 Cu 1 5.399645 5.399646 0.200709 -0.000000
187 O 2 3.246180 3.246181 -0.492360 -0.000001
188 O 2 3.243665 3.243665 -0.487330 -0.000001
189 Cu 1 5.375511 5.375511 0.248978 0.000000
190 Cu 1 5.309122 5.309122 0.381756 0.000001
191 O 2 3.236458 3.236458 -0.472916 0.000000
192 Cu 1 5.381363 5.381364 0.237273 -0.000000
193 O 2 3.228354 3.228354 -0.456708 0.000000
194 Cu 1 5.385083 5.385083 0.229834 -0.000000
195 Cu 1 5.385969 5.385969 0.228062 -0.000000
196 Cu 1 5.398850 5.398850 0.202300 -0.000000
197 O 2 3.250270 3.250270 -0.500540 -0.000000
198 Cu 1 5.394960 5.394960 0.210079 -0.000000
199 Cu 1 5.398378 5.398378 0.203244 -0.000000
200 Cu 1 5.370941 5.370940 0.258119 0.000001
201 Cu 1 5.395126 5.395126 0.209748 -0.000000
202 O 2 3.246589 3.246590 -0.493179 -0.000001
203 Cu 1 5.325727 5.325726 0.348548 0.000001
204 O 2 3.225754 3.225754 -0.451507 -0.000000
205 O 2 3.237302 3.237302 -0.474604 -0.000000
206 Cu 1 5.369708 5.369709 0.260582 -0.000001
207 O 2 3.225348 3.225347 -0.450694 0.000001
208 Cu 1 5.387721 5.387721 0.224558 0.000000
209 Cu 1 5.390140 5.390140 0.219720 0.000000
210 Cu 1 5.393023 5.393022 0.213955 0.000001
211 Cu 1 5.374933 5.374933 0.250135 0.000000
212 Cu 1 5.372920 5.372920 0.254161 0.000000
213 Cu 1 5.368752 5.368753 0.262495 -0.000000
214 O 2 3.244373 3.244373 -0.488746 -0.000000
215 O 2 3.237382 3.237383 -0.474765 -0.000001
216 O 2 3.247439 3.247440 -0.494879 -0.000001
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.688 5.688 -0.000 -0.377
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.628 2.628 -0.000 0.745
4 Cu 1 11.000 5.714 5.714 0.000 -0.428
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.427
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.003
9 Cu 1 11.000 5.691 5.691 0.000 -0.381
10 Cu 1 11.000 5.687 5.687 -0.000 -0.375
11 Cu 1 11.000 5.691 5.691 -0.000 -0.383
12 O 2 6.000 2.621 2.621 -0.000 0.759
13 Cu 1 11.000 5.714 5.714 -0.000 -0.427
14 Cu 1 11.000 5.714 5.714 -0.000 -0.427
15 O 2 6.000 2.735 2.735 0.000 0.530
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.714 5.714 -0.000 -0.427
18 Cu 1 11.000 5.714 5.714 -0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 -0.000 0.002
21 Cu 1 11.000 5.688 5.688 -0.000 -0.375
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.690 5.690 -0.000 -0.380
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.694 5.694 -0.000 -0.387
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.630 2.630 -0.000 0.740
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.691 5.691 -0.000 -0.382
30 Cu 1 11.000 5.687 5.687 -0.000 -0.374
31 Cu 1 11.000 5.690 5.690 -0.000 -0.381
32 O 2 6.000 2.621 2.621 0.000 0.759
33 Cu 1 11.000 5.693 5.693 0.000 -0.386
34 O 2 6.000 2.620 2.620 -0.000 0.759
35 O 2 6.000 2.628 2.628 -0.000 0.745
36 Cu 1 11.000 5.714 5.714 -0.000 -0.427
37 O 2 6.000 2.629 2.629 -0.000 0.741
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.427
41 O 2 6.000 2.735 2.735 0.000 0.530
42 Cu 1 11.000 5.498 5.498 -0.000 0.004
43 Cu 1 11.000 5.690 5.690 -0.000 -0.380
44 Cu 1 11.000 5.688 5.688 -0.000 -0.377
45 Cu 1 11.000 5.691 5.691 -0.000 -0.383
46 O 2 6.000 2.621 2.621 0.000 0.759
47 Cu 1 11.000 5.689 5.689 0.000 -0.378
48 O 2 6.000 2.620 2.620 0.000 0.760
49 Cu 1 11.000 5.714 5.714 0.000 -0.427
50 Cu 1 11.000 5.713 5.713 0.000 -0.427
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.499 5.499 -0.000 0.003
53 Cu 1 11.000 5.690 5.690 -0.000 -0.380
54 Cu 1 11.000 5.689 5.689 -0.000 -0.377
55 Cu 1 11.000 5.690 5.690 -0.000 -0.380
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.694 5.694 -0.000 -0.388
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.630 2.630 0.000 0.739
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.686 5.686 -0.000 -0.373
65 O 2 6.000 2.620 2.620 0.000 0.759
66 O 2 6.000 2.627 2.627 0.000 0.746
67 Cu 1 11.000 5.714 5.714 0.000 -0.427
68 Cu 1 11.000 5.498 5.498 0.000 0.004
69 Cu 1 11.000 5.690 5.690 -0.000 -0.381
70 Cu 1 11.000 5.686 5.686 -0.000 -0.373
71 Cu 1 11.000 5.691 5.691 -0.000 -0.382
72 O 2 6.000 2.621 2.621 0.000 0.759
73 Cu 1 11.000 5.691 5.691 -0.000 -0.381
74 Cu 1 11.000 5.687 5.687 -0.000 -0.374
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.628 2.628 0.000 0.744
77 Cu 1 11.000 5.695 5.695 0.000 -0.390
78 O 2 6.000 2.620 2.620 -0.000 0.759
79 O 2 6.000 2.628 2.628 0.000 0.744
80 Cu 1 11.000 5.688 5.688 -0.000 -0.375
81 O 2 6.000 2.628 2.628 0.000 0.743
82 Cu 1 11.000 5.691 5.691 -0.000 -0.383
83 Cu 1 11.000 5.686 5.686 0.000 -0.373
84 O 2 6.000 2.620 2.620 -0.000 0.759
85 Cu 1 11.000 5.498 5.498 0.000 0.003
86 Cu 1 11.000 5.686 5.686 -0.000 -0.372
87 Cu 1 11.000 5.691 5.691 -0.000 -0.382
88 O 2 6.000 2.621 2.621 0.000 0.759
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.714 5.714 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.714 5.714 0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.689 5.689 -0.000 -0.379
102 Cu 1 11.000 5.690 5.690 -0.000 -0.381
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.498 5.498 0.000 0.004
106 Cu 1 11.000 5.688 5.688 -0.000 -0.377
107 Cu 1 11.000 5.692 5.692 -0.000 -0.384
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.651 5.651 0.000 -0.302
110 Cu 1 11.000 5.670 5.670 0.000 -0.340
111 Cu 1 11.000 5.639 5.639 0.000 -0.279
112 O 2 6.000 2.654 2.654 0.000 0.693
113 Cu 1 11.000 5.657 5.657 -0.000 -0.314
114 Cu 1 11.000 5.687 5.687 -0.000 -0.373
115 Cu 1 11.000 5.673 5.673 -0.000 -0.347
116 Cu 1 11.000 5.678 5.678 -0.000 -0.356
117 O 2 6.000 2.632 2.632 -0.000 0.735
118 Cu 1 11.000 5.578 5.578 0.000 -0.155
119 O 2 6.000 2.668 2.668 -0.000 0.664
120 Cu 1 11.000 5.690 5.690 -0.000 -0.380
121 Cu 1 11.000 5.626 5.626 0.000 -0.253
122 O 2 6.000 2.679 2.679 0.000 0.642
123 Cu 1 11.000 5.652 5.652 -0.000 -0.305
124 Cu 1 11.000 5.665 5.665 -0.000 -0.329
125 Cu 1 11.000 5.681 5.681 0.000 -0.362
126 O 2 6.000 2.648 2.648 0.000 0.704
127 Cu 1 11.000 5.658 5.658 0.000 -0.316
128 Cu 1 11.000 5.665 5.665 0.000 -0.330
129 Cu 1 11.000 5.696 5.696 0.000 -0.392
130 O 2 6.000 2.649 2.649 -0.000 0.702
131 Cu 1 11.000 5.646 5.646 0.000 -0.292
132 Cu 1 11.000 5.664 5.664 0.000 -0.327
133 Cu 1 11.000 5.655 5.655 0.000 -0.309
134 O 2 6.000 2.650 2.650 0.000 0.701
135 Cu 1 11.000 5.658 5.658 -0.000 -0.316
136 Cu 1 11.000 5.686 5.686 -0.000 -0.372
137 Cu 1 11.000 5.689 5.689 0.000 -0.378
138 Cu 1 11.000 5.702 5.702 -0.000 -0.403
139 O 2 6.000 2.646 2.646 0.000 0.709
140 Cu 1 11.000 5.551 5.551 0.000 -0.103
141 O 2 6.000 2.661 2.661 0.000 0.678
142 Cu 1 11.000 5.659 5.659 -0.000 -0.318
143 Cu 1 11.000 5.673 5.673 -0.000 -0.347
144 Cu 1 11.000 5.683 5.683 -0.000 -0.366
145 Cu 1 11.000 5.690 5.690 -0.000 -0.379
146 O 2 6.000 2.655 2.655 0.000 0.690
147 Cu 1 11.000 5.674 5.674 0.000 -0.347
148 O 2 6.000 2.676 2.676 0.000 0.648
149 O 2 6.000 2.765 2.765 -0.000 0.470
150 Cu 1 11.000 5.652 5.652 0.000 -0.303
151 Cu 1 11.000 5.666 5.666 0.000 -0.331
152 Cu 1 11.000 5.639 5.639 -0.000 -0.279
153 O 2 6.000 2.652 2.652 0.000 0.696
154 Cu 1 11.000 5.632 5.632 0.000 -0.264
155 O 2 6.000 2.653 2.653 0.000 0.693
156 O 2 6.000 2.768 2.768 0.000 0.463
157 Cu 1 11.000 5.684 5.684 0.000 -0.368
158 Cu 1 11.000 5.669 5.669 -0.000 -0.338
159 Cu 1 11.000 5.653 5.653 -0.000 -0.305
160 Cu 1 11.000 5.679 5.679 0.000 -0.359
161 O 2 6.000 2.642 2.642 0.000 0.716
162 Cu 1 11.000 5.656 5.656 -0.000 -0.312
163 Cu 1 11.000 5.688 5.688 -0.000 -0.377
164 Cu 1 11.000 5.701 5.701 0.000 -0.403
165 O 2 6.000 2.642 2.642 -0.000 0.715
166 Cu 1 11.000 5.656 5.656 0.000 -0.312
167 Cu 1 11.000 5.674 5.674 0.000 -0.347
168 Cu 1 11.000 5.636 5.636 -0.000 -0.272
169 O 2 6.000 2.647 2.647 0.000 0.705
170 Cu 1 11.000 5.662 5.662 -0.000 -0.323
171 Cu 1 11.000 5.680 5.680 -0.000 -0.359
172 Cu 1 11.000 5.691 5.691 -0.000 -0.383
173 Cu 1 11.000 5.664 5.664 -0.000 -0.327
174 O 2 6.000 2.646 2.646 -0.000 0.707
175 Cu 1 11.000 5.567 5.567 0.000 -0.134
176 O 2 6.000 2.667 2.667 0.000 0.666
177 O 2 6.000 2.736 2.736 -0.000 0.528
178 Cu 1 11.000 5.590 5.590 0.000 -0.181
179 O 2 6.000 2.643 2.643 0.000 0.715
180 O 2 6.000 2.735 2.735 0.000 0.530
181 Cu 1 11.000 5.644 5.644 -0.000 -0.288
182 O 2 6.000 2.652 2.652 0.000 0.697
183 Cu 1 11.000 5.658 5.658 -0.000 -0.315
184 Cu 1 11.000 5.673 5.673 -0.000 -0.347
185 Cu 1 11.000 5.677 5.677 -0.000 -0.354
186 Cu 1 11.000 5.698 5.698 0.000 -0.397
187 O 2 6.000 2.647 2.647 -0.000 0.705
188 O 2 6.000 2.746 2.746 -0.000 0.507
189 Cu 1 11.000 5.680 5.680 0.000 -0.359
190 Cu 1 11.000 5.572 5.572 -0.000 -0.143
191 O 2 6.000 2.656 2.656 0.000 0.688
192 Cu 1 11.000 5.665 5.665 0.000 -0.330
193 O 2 6.000 2.641 2.641 0.000 0.718
194 Cu 1 11.000 5.655 5.655 -0.000 -0.311
195 Cu 1 11.000 5.683 5.683 -0.000 -0.365
196 Cu 1 11.000 5.686 5.686 0.000 -0.371
197 O 2 6.000 2.637 2.637 0.000 0.726
198 Cu 1 11.000 5.660 5.660 -0.000 -0.320
199 Cu 1 11.000 5.670 5.670 -0.000 -0.341
200 Cu 1 11.000 5.669 5.669 0.000 -0.339
201 Cu 1 11.000 5.680 5.680 -0.000 -0.360
202 O 2 6.000 2.667 2.667 -0.000 0.667
203 Cu 1 11.000 5.611 5.611 0.000 -0.223
204 O 2 6.000 2.679 2.679 -0.000 0.641
205 O 2 6.000 2.756 2.756 -0.000 0.488
206 Cu 1 11.000 5.659 5.659 0.000 -0.318
207 O 2 6.000 2.651 2.651 0.000 0.699
208 Cu 1 11.000 5.660 5.660 0.000 -0.320
209 Cu 1 11.000 5.666 5.666 0.000 -0.331
210 Cu 1 11.000 5.676 5.676 0.000 -0.352
211 Cu 1 11.000 5.654 5.654 -0.000 -0.308
212 Cu 1 11.000 5.655 5.655 -0.000 -0.310
213 Cu 1 11.000 5.652 5.652 0.000 -0.304
214 O 2 6.000 2.760 2.760 -0.000 0.480
215 O 2 6.000 2.760 2.760 -0.000 0.480
216 O 2 6.000 2.752 2.752 -0.000 0.496
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.722
10 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.724
47 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.012 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.721
86 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.716
109 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.943 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.720
115 2 0.013 0.012 0.012 0.012 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.727
116 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.725
121 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.731
128 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.718
131 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.720
132 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.722
135 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.727
136 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.722
142 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.723
144 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.721
147 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.715
150 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.718
160 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.728
163 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.728
164 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.716
166 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.728
173 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.719
181 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.722
183 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.729
184 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.728
186 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.720
192 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.944 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.728
196 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.944 0.945 0.945 4.723
198 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.946 0.946 0.946 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.732
201 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.946 0.946 0.946 0.946 0.946 4.728
203 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.715
206 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.717
211 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.721
212 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.722
10 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.724
47 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.945 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.724
57 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.012 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.011 0.012 0.012 0.012 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.724
83 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.721
86 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.724
101 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.945 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.716
109 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.943 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.725
114 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.720
115 2 0.013 0.012 0.012 0.012 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.727
116 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.725
121 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.731
128 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.944 0.944 0.944 0.944 0.944 4.718
131 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.720
132 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.722
135 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.727
136 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.722
142 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.728
143 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.723
144 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.721
147 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.715
150 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.945 0.945 0.945 0.945 0.945 4.723
151 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.945 0.945 0.945 0.945 4.723
154 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.718
160 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.728
163 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.728
164 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.716
166 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.721
168 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.945 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.724
172 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.728
173 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.719
181 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.722
183 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.729
184 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.728
186 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.725
189 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.720
192 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.945 0.945 0.944 0.945 0.945 4.723
194 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.946 0.946 0.946 0.946 0.946 4.728
196 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.945 0.945 0.944 0.945 0.945 4.723
198 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.945 0.946 0.946 0.946 0.945 4.727
199 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.722
200 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.732
201 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.946 0.946 0.946 0.946 0.946 4.728
203 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.715
206 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.717
211 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.721
212 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.390398311454192
-------- Informations at step = 33 ------------
Optimization Method = BFGS
Total Energy = -8065.3903983115
Real energy change = 0.0011411399
Predicted change in energy = -0.0032040874
Scaling factor = 0.6901230236
Step size = 0.0364532755
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 414.690
Convergence check :
Max. step size = 0.0364532755
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0070107532
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0105801304
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0022250229
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 34
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.7 0.03458009 -8065.3197900570 -8.07E+03
2 Broy./Diag. 0.10E+00 10.6 0.00646532 -8067.2874113953 -1.97E+00
3 Broy./Diag. 0.10E+00 10.6 0.01910919 -8066.4115671722 8.76E-01
4 Broy./Diag. 0.10E+00 10.8 0.00236690 -8065.1584395750 1.25E+00
5 Broy./Diag. 0.10E+00 10.8 0.00452084 -8065.1387541382 1.97E-02
6 Broy./Diag. 0.10E+00 10.7 0.00176642 -8065.2244300019 -8.57E-02
7 Broy./Diag. 0.10E+00 10.8 0.00200327 -8065.3541360723 -1.30E-01
8 Broy./Diag. 0.10E+00 10.7 0.00088443 -8065.4273811698 -7.32E-02
9 Broy./Diag. 0.10E+00 11.2 0.00048314 -8065.4024292674 2.50E-02
10 Broy./Diag. 0.10E+00 11.1 0.00056444 -8065.3726857419 2.97E-02
11 Broy./Diag. 0.10E+00 10.7 0.00014388 -8065.3537609419 1.89E-02
12 Broy./Diag. 0.10E+00 11.0 0.00032255 -8065.3538825401 -1.22E-04
13 Broy./Diag. 0.10E+00 10.8 0.00003500 -8065.3660834267 -1.22E-02
14 Broy./Diag. 0.10E+00 10.7 0.00021062 -8065.3665366597 -4.53E-04
15 Broy./Diag. 0.10E+00 10.7 0.00001658 -8065.3648980769 1.64E-03
16 Broy./Diag. 0.10E+00 11.5 0.00009352 -8065.3644654895 4.33E-04
17 Broy./Diag. 0.10E+00 11.6 0.00002193 -8065.3643373701 1.28E-04
18 Broy./Diag. 0.10E+00 11.4 0.00004521 -8065.3656329252 -1.30E-03
19 Broy./Diag. 0.10E+00 11.3 0.00002535 -8065.3662390792 -6.06E-04
20 Broy./Diag. 0.10E+00 11.1 0.00002277 -8065.3643907646 1.85E-03
21 Broy./Diag. 0.10E+00 11.4 0.00002016 -8065.3638971127 4.94E-04
22 Broy./Diag. 0.10E+00 11.1 0.00000798 -8065.3652268194 -1.33E-03
23 Broy./Diag. 0.10E+00 12.0 0.00002088 -8065.3659621342 -7.35E-04
24 Broy./Diag. 0.10E+00 11.7 0.00000313 -8065.3663003546 -3.38E-04
25 Broy./Diag. 0.10E+00 11.5 0.00001615 -8065.3656833978 6.17E-04
26 Broy./Diag. 0.10E+00 11.6 0.00000153 -8065.3648277812 8.56E-04
27 Broy./Diag. 0.10E+00 11.4 0.00001094 -8065.3648424193 -1.46E-05
28 Broy./Diag. 0.10E+00 12.0 0.00000192 -8065.3651492749 -3.07E-04
29 Broy./Diag. 0.10E+00 11.8 0.00000263 -8065.3654201968 -2.71E-04
30 Broy./Diag. 0.10E+00 11.7 0.00000169 -8065.3656116249 -1.91E-04
31 Broy./Diag. 0.10E+00 11.9 0.00000125 -8065.3653743430 2.37E-04
32 Broy./Diag. 0.10E+00 11.9 0.00000180 -8065.3652048984 1.69E-04
33 Broy./Diag. 0.10E+00 11.7 0.00000079 -8065.3652075300 -2.63E-06
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -2015.9997266642 0.0002733358
Core density on regular grids: 2015.9999819681 -0.0000180319
Total charge density on r-space grids: 0.0002553038
Total charge density g-space grids: 0.0002553038
Overlap energy of the core charge distribution: 0.00001315537398
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.37556672727578
Hartree energy: 1542.58577454422903
Exchange-correlation energy: -1375.17778183144378
Dispersion energy: -1.57317736916529
DFT+U energy: 11.31065007887010
Total energy: -8065.36520753004970
Integrated absolute spin density : 0.0001213803
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.380293 5.380293 0.239414 0.000000
2 O 2 3.239426 3.239426 -0.478852 0.000000
3 O 2 3.232064 3.232064 -0.464128 -0.000000
4 Cu 1 5.414532 5.414532 0.170936 -0.000000
5 Cu 1 5.413116 5.413116 0.173768 0.000000
6 Cu 1 5.413179 5.413179 0.173642 0.000000
7 O 2 3.241603 3.241603 -0.483205 0.000000
8 Cu 1 5.292167 5.292168 0.415665 -0.000000
9 Cu 1 5.386649 5.386649 0.226702 -0.000000
10 Cu 1 5.397716 5.397716 0.204569 0.000000
11 Cu 1 5.387188 5.387188 0.225624 -0.000000
12 O 2 3.233801 3.233800 -0.467601 0.000000
13 Cu 1 5.412903 5.412903 0.174193 0.000000
14 Cu 1 5.412675 5.412674 0.174651 0.000000
15 O 2 3.241661 3.241661 -0.483322 -0.000000
16 Cu 1 5.413495 5.413495 0.173011 0.000000
17 Cu 1 5.412907 5.412907 0.174186 0.000000
18 Cu 1 5.412955 5.412954 0.174091 0.000000
19 O 2 3.241806 3.241807 -0.483613 -0.000001
20 Cu 1 5.293411 5.293411 0.413178 -0.000000
21 Cu 1 5.388005 5.388005 0.223990 0.000000
22 Cu 1 5.386702 5.386702 0.226595 0.000000
23 Cu 1 5.390649 5.390648 0.218703 0.000000
24 O 2 3.232910 3.232910 -0.465820 -0.000000
25 Cu 1 5.373667 5.373668 0.252665 -0.000000
26 O 2 3.238988 3.238988 -0.477975 0.000000
27 O 2 3.235192 3.235192 -0.470384 -0.000000
28 Cu 1 5.291753 5.291753 0.416494 -0.000000
29 Cu 1 5.387751 5.387751 0.224497 0.000000
30 Cu 1 5.399180 5.399180 0.201639 0.000000
31 Cu 1 5.391651 5.391650 0.216699 0.000000
32 O 2 3.232640 3.232640 -0.465280 -0.000000
33 Cu 1 5.382456 5.382457 0.235088 -0.000001
34 O 2 3.240196 3.240196 -0.480391 0.000000
35 O 2 3.229997 3.229997 -0.459994 0.000000
36 Cu 1 5.412810 5.412810 0.174380 0.000000
37 O 2 3.229840 3.229840 -0.459680 -0.000000
38 Cu 1 5.414070 5.414070 0.171859 0.000000
39 Cu 1 5.413241 5.413241 0.173518 -0.000000
40 Cu 1 5.413176 5.413176 0.173648 0.000000
41 O 2 3.241563 3.241563 -0.483126 -0.000000
42 Cu 1 5.291481 5.291480 0.417039 0.000000
43 Cu 1 5.393037 5.393037 0.213926 -0.000000
44 Cu 1 5.397842 5.397842 0.204316 0.000000
45 Cu 1 5.391522 5.391521 0.216957 0.000000
46 O 2 3.231452 3.231452 -0.462904 -0.000000
47 Cu 1 5.381363 5.381363 0.237274 0.000000
48 O 2 3.239910 3.239910 -0.479820 -0.000000
49 Cu 1 5.413149 5.413149 0.173702 -0.000000
50 Cu 1 5.411552 5.411552 0.176895 -0.000000
51 O 2 3.241671 3.241671 -0.483343 -0.000000
52 Cu 1 5.292662 5.292661 0.414677 0.000000
53 Cu 1 5.386761 5.386760 0.226479 0.000000
54 Cu 1 5.388233 5.388233 0.223533 -0.000000
55 Cu 1 5.390054 5.390053 0.219893 0.000000
56 O 2 3.233553 3.233553 -0.467106 -0.000000
57 Cu 1 5.377223 5.377222 0.245555 0.000001
58 O 2 3.239492 3.239492 -0.478984 -0.000000
59 O 2 3.236202 3.236202 -0.472404 0.000000
60 Cu 1 5.414849 5.414849 0.170303 0.000000
61 Cu 1 5.413882 5.413882 0.172236 0.000000
62 Cu 1 5.413087 5.413087 0.173826 0.000000
63 O 2 3.241548 3.241549 -0.483097 -0.000000
64 Cu 1 5.382121 5.382121 0.235758 -0.000000
65 O 2 3.239653 3.239653 -0.479307 -0.000000
66 O 2 3.231874 3.231874 -0.463748 -0.000000
67 Cu 1 5.412932 5.412932 0.174137 0.000000
68 Cu 1 5.291444 5.291444 0.417113 -0.000000
69 Cu 1 5.391082 5.391082 0.217837 -0.000000
70 Cu 1 5.399665 5.399665 0.200670 -0.000000
71 Cu 1 5.389876 5.389875 0.220249 0.000000
72 O 2 3.231489 3.231489 -0.462978 -0.000000
73 Cu 1 5.387365 5.387365 0.225270 -0.000000
74 Cu 1 5.370325 5.370324 0.259351 0.000000
75 O 2 3.239019 3.239019 -0.478038 -0.000000
76 O 2 3.231611 3.231611 -0.463222 -0.000000
77 Cu 1 5.383040 5.383040 0.233920 0.000000
78 O 2 3.240067 3.240067 -0.480133 -0.000000
79 O 2 3.233923 3.233923 -0.467846 -0.000000
80 Cu 1 5.392044 5.392043 0.215913 0.000000
81 O 2 3.228321 3.228321 -0.456641 -0.000000
82 Cu 1 5.388576 5.388576 0.222847 -0.000000
83 Cu 1 5.384442 5.384442 0.231116 -0.000000
84 O 2 3.240386 3.240385 -0.480771 0.000000
85 Cu 1 5.292611 5.292611 0.414778 -0.000000
86 Cu 1 5.396210 5.396210 0.207580 0.000000
87 Cu 1 5.388507 5.388507 0.222986 -0.000000
88 O 2 3.232843 3.232844 -0.465687 -0.000000
89 Cu 1 5.414408 5.414408 0.171183 0.000000
90 Cu 1 5.412681 5.412682 0.174637 -0.000001
91 Cu 1 5.412662 5.412662 0.174677 -0.000000
92 O 2 3.241693 3.241692 -0.483385 0.000000
93 Cu 1 5.413411 5.413411 0.173178 -0.000000
94 Cu 1 5.412795 5.412795 0.174409 -0.000000
95 O 2 3.241690 3.241689 -0.483378 0.000001
96 Cu 1 5.414016 5.414016 0.171968 -0.000000
97 Cu 1 5.413843 5.413843 0.172313 -0.000000
98 Cu 1 5.412890 5.412890 0.174220 -0.000000
99 O 2 3.241580 3.241580 -0.483160 0.000000
100 Cu 1 5.291833 5.291833 0.416334 -0.000000
101 Cu 1 5.390257 5.390257 0.219486 0.000000
102 Cu 1 5.391752 5.391752 0.216496 0.000000
103 O 2 3.233380 3.233380 -0.466760 -0.000000
104 Cu 1 5.412702 5.412702 0.174595 0.000000
105 Cu 1 5.291195 5.291195 0.417611 -0.000000
106 Cu 1 5.399754 5.399754 0.200491 -0.000000
107 Cu 1 5.388936 5.388936 0.222128 0.000000
108 O 2 3.233552 3.233552 -0.467105 0.000000
109 Cu 1 5.359326 5.359325 0.281349 0.000001
110 Cu 1 5.402995 5.402995 0.194010 -0.000000
111 Cu 1 5.360477 5.360477 0.279046 0.000000
112 O 2 3.226496 3.226496 -0.452992 -0.000000
113 Cu 1 5.390582 5.390582 0.218836 -0.000000
114 Cu 1 5.407522 5.407522 0.184956 -0.000000
115 Cu 1 5.379783 5.379783 0.240434 -0.000000
116 Cu 1 5.396634 5.396634 0.206732 -0.000000
117 O 2 3.244672 3.244672 -0.489344 0.000000
118 Cu 1 5.317299 5.317299 0.365401 0.000000
119 O 2 3.236256 3.236256 -0.472513 -0.000000
120 Cu 1 5.374196 5.374196 0.251608 0.000000
121 Cu 1 5.341949 5.341949 0.316103 -0.000000
122 O 2 3.229934 3.229934 -0.459868 -0.000000
123 Cu 1 5.382955 5.382955 0.234090 -0.000000
124 Cu 1 5.391657 5.391657 0.216686 -0.000000
125 Cu 1 5.397153 5.397153 0.205694 -0.000000
126 O 2 3.228982 3.228982 -0.457964 0.000000
127 Cu 1 5.382412 5.382411 0.235177 0.000001
128 Cu 1 5.394182 5.394182 0.211636 0.000000
129 Cu 1 5.398322 5.398323 0.203355 -0.000000
130 O 2 3.242423 3.242424 -0.484847 -0.000000
131 Cu 1 5.369931 5.369931 0.260138 0.000000
132 Cu 1 5.372079 5.372079 0.255842 -0.000001
133 Cu 1 5.381192 5.381193 0.237615 -0.000000
134 O 2 3.227306 3.227306 -0.454612 0.000001
135 Cu 1 5.395709 5.395709 0.208582 -0.000000
136 Cu 1 5.403269 5.403269 0.193462 0.000000
137 Cu 1 5.398922 5.398923 0.202155 -0.000000
138 Cu 1 5.405058 5.405058 0.189884 0.000000
139 O 2 3.246719 3.246719 -0.493438 -0.000000
140 Cu 1 5.303031 5.303031 0.393939 0.000000
141 O 2 3.235522 3.235522 -0.471044 -0.000000
142 Cu 1 5.390435 5.390435 0.219130 -0.000001
143 Cu 1 5.390380 5.390380 0.219240 -0.000000
144 Cu 1 5.369830 5.369830 0.260340 0.000000
145 Cu 1 5.397961 5.397960 0.204079 0.000000
146 O 2 3.238465 3.238465 -0.476929 0.000000
147 Cu 1 5.362606 5.362606 0.274787 0.000000
148 O 2 3.232371 3.232371 -0.464742 0.000000
149 O 2 3.242004 3.242004 -0.484009 0.000000
150 Cu 1 5.356868 5.356868 0.286264 0.000000
151 Cu 1 5.396471 5.396471 0.207058 0.000000
152 Cu 1 5.355859 5.355859 0.288282 0.000000
153 O 2 3.226672 3.226672 -0.453344 -0.000000
154 Cu 1 5.346198 5.346198 0.307604 -0.000000
155 O 2 3.233366 3.233366 -0.466733 -0.000000
156 O 2 3.247240 3.247240 -0.494480 -0.000000
157 Cu 1 5.366648 5.366648 0.266703 0.000000
158 Cu 1 5.396374 5.396374 0.207253 0.000000
159 Cu 1 5.376827 5.376827 0.246345 0.000000
160 Cu 1 5.390188 5.390188 0.219623 0.000000
161 O 2 3.226918 3.226919 -0.453837 -0.000001
162 Cu 1 5.377352 5.377351 0.245297 0.000000
163 Cu 1 5.393048 5.393048 0.213904 0.000000
164 Cu 1 5.400241 5.400241 0.199519 -0.000000
165 O 2 3.239679 3.239680 -0.479359 -0.000000
166 Cu 1 5.353347 5.353346 0.293307 0.000000
167 Cu 1 5.397648 5.397648 0.204703 0.000000
168 Cu 1 5.358559 5.358559 0.282882 0.000000
169 O 2 3.224481 3.224482 -0.448963 -0.000000
170 Cu 1 5.396184 5.396184 0.207632 0.000000
171 Cu 1 5.397849 5.397849 0.204303 0.000000
172 Cu 1 5.394889 5.394889 0.210222 -0.000001
173 Cu 1 5.376796 5.376795 0.246410 0.000001
174 O 2 3.250302 3.250302 -0.500604 -0.000000
175 Cu 1 5.306540 5.306540 0.386920 -0.000000
176 O 2 3.226957 3.226957 -0.453914 -0.000000
177 O 2 3.235504 3.235503 -0.471007 0.000000
178 Cu 1 5.328157 5.328158 0.343685 -0.000000
179 O 2 3.235229 3.235230 -0.470459 -0.000000
180 O 2 3.246426 3.246428 -0.492854 -0.000003
181 Cu 1 5.375374 5.375374 0.249251 0.000000
182 O 2 3.230838 3.230838 -0.461676 -0.000000
183 Cu 1 5.394270 5.394270 0.211459 0.000000
184 Cu 1 5.391471 5.391471 0.217058 -0.000000
185 Cu 1 5.370863 5.370863 0.258274 0.000000
186 Cu 1 5.401964 5.401964 0.196072 -0.000000
187 O 2 3.245197 3.245197 -0.490395 0.000000
188 O 2 3.244432 3.244433 -0.488865 -0.000001
189 Cu 1 5.371792 5.371792 0.256416 0.000000
190 Cu 1 5.310082 5.310082 0.379836 -0.000000
191 O 2 3.233853 3.233853 -0.467706 -0.000000
192 Cu 1 5.376255 5.376254 0.247491 0.000000
193 O 2 3.230115 3.230115 -0.460230 -0.000000
194 Cu 1 5.386153 5.386152 0.227696 0.000001
195 Cu 1 5.384371 5.384371 0.231257 0.000000
196 Cu 1 5.396265 5.396265 0.207471 0.000000
197 O 2 3.251880 3.251881 -0.503761 -0.000000
198 Cu 1 5.394990 5.394989 0.210021 0.000000
199 Cu 1 5.399140 5.399139 0.201722 0.000001
200 Cu 1 5.371378 5.371378 0.257243 0.000000
201 Cu 1 5.397268 5.397268 0.205464 0.000000
202 O 2 3.243628 3.243628 -0.487256 0.000000
203 Cu 1 5.333706 5.333706 0.332588 -0.000000
204 O 2 3.225708 3.225708 -0.451416 -0.000000
205 O 2 3.237734 3.237732 -0.475466 0.000001
206 Cu 1 5.364489 5.364489 0.271022 0.000000
207 O 2 3.223492 3.223492 -0.446984 -0.000000
208 Cu 1 5.387070 5.387070 0.225860 -0.000000
209 Cu 1 5.389834 5.389834 0.220332 0.000000
210 Cu 1 5.396555 5.396555 0.206890 -0.000001
211 Cu 1 5.371798 5.371798 0.256404 0.000000
212 Cu 1 5.372552 5.372552 0.254897 -0.000000
213 Cu 1 5.370082 5.370082 0.259836 0.000000
214 O 2 3.246437 3.246437 -0.492874 -0.000000
215 O 2 3.237439 3.237438 -0.474877 0.000000
216 O 2 3.248748 3.248749 -0.497497 -0.000001
# Total charge and spin 1008.000000 1008.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.692 5.692 0.000 -0.385
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.629 2.629 -0.000 0.742
4 Cu 1 11.000 5.714 5.714 -0.000 -0.428
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 0.000 0.530
8 Cu 1 11.000 5.498 5.498 -0.000 0.004
9 Cu 1 11.000 5.691 5.691 0.000 -0.382
10 Cu 1 11.000 5.687 5.687 0.000 -0.374
11 Cu 1 11.000 5.692 5.692 0.000 -0.384
12 O 2 6.000 2.621 2.621 0.000 0.759
13 Cu 1 11.000 5.714 5.714 0.000 -0.427
14 Cu 1 11.000 5.714 5.714 0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 -0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.687 5.687 0.000 -0.375
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.690 5.690 0.000 -0.381
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.691 5.691 0.000 -0.383
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.631 2.631 -0.000 0.739
28 Cu 1 11.000 5.498 5.498 -0.000 0.004
29 Cu 1 11.000 5.692 5.692 0.000 -0.383
30 Cu 1 11.000 5.687 5.687 0.000 -0.373
31 Cu 1 11.000 5.690 5.690 0.000 -0.380
32 O 2 6.000 2.620 2.620 -0.000 0.759
33 Cu 1 11.000 5.692 5.692 -0.000 -0.384
34 O 2 6.000 2.620 2.620 0.000 0.759
35 O 2 6.000 2.627 2.627 0.000 0.745
36 Cu 1 11.000 5.714 5.714 0.000 -0.427
37 O 2 6.000 2.629 2.629 -0.000 0.742
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.427
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.498 5.498 0.000 0.004
43 Cu 1 11.000 5.690 5.690 0.000 -0.381
44 Cu 1 11.000 5.688 5.688 0.000 -0.377
45 Cu 1 11.000 5.692 5.692 0.000 -0.383
46 O 2 6.000 2.621 2.621 -0.000 0.759
47 Cu 1 11.000 5.693 5.693 0.000 -0.386
48 O 2 6.000 2.620 2.620 -0.000 0.759
49 Cu 1 11.000 5.714 5.714 -0.000 -0.427
50 Cu 1 11.000 5.713 5.713 -0.000 -0.427
51 O 2 6.000 2.735 2.735 0.000 0.530
52 Cu 1 11.000 5.499 5.499 0.000 0.003
53 Cu 1 11.000 5.690 5.690 0.000 -0.380
54 Cu 1 11.000 5.688 5.688 -0.000 -0.376
55 Cu 1 11.000 5.690 5.690 0.000 -0.379
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.692 5.692 0.000 -0.383
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.632 2.632 -0.000 0.736
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.684 5.684 -0.000 -0.369
65 O 2 6.000 2.620 2.620 -0.000 0.759
66 O 2 6.000 2.628 2.628 -0.000 0.744
67 Cu 1 11.000 5.714 5.714 0.000 -0.427
68 Cu 1 11.000 5.498 5.498 -0.000 0.004
69 Cu 1 11.000 5.690 5.690 0.000 -0.380
70 Cu 1 11.000 5.686 5.686 0.000 -0.372
71 Cu 1 11.000 5.691 5.691 0.000 -0.383
72 O 2 6.000 2.621 2.621 -0.000 0.759
73 Cu 1 11.000 5.691 5.691 -0.000 -0.381
74 Cu 1 11.000 5.688 5.688 0.000 -0.376
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.630 2.630 -0.000 0.740
77 Cu 1 11.000 5.697 5.697 0.000 -0.394
78 O 2 6.000 2.620 2.620 -0.000 0.759
79 O 2 6.000 2.627 2.627 -0.000 0.746
80 Cu 1 11.000 5.688 5.688 0.000 -0.375
81 O 2 6.000 2.628 2.628 -0.000 0.744
82 Cu 1 11.000 5.692 5.692 0.000 -0.383
83 Cu 1 11.000 5.689 5.689 0.000 -0.377
84 O 2 6.000 2.621 2.621 0.000 0.759
85 Cu 1 11.000 5.499 5.499 -0.000 0.003
86 Cu 1 11.000 5.686 5.686 0.000 -0.371
87 Cu 1 11.000 5.691 5.691 0.000 -0.382
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.714 5.714 -0.000 -0.427
91 Cu 1 11.000 5.713 5.713 -0.000 -0.427
92 O 2 6.000 2.735 2.735 0.000 0.530
93 Cu 1 11.000 5.714 5.714 -0.000 -0.428
94 Cu 1 11.000 5.714 5.714 -0.000 -0.427
95 O 2 6.000 2.735 2.735 0.000 0.530
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.498 5.498 -0.000 0.003
101 Cu 1 11.000 5.689 5.689 0.000 -0.379
102 Cu 1 11.000 5.690 5.690 0.000 -0.381
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.498 5.498 -0.000 0.004
106 Cu 1 11.000 5.688 5.688 -0.000 -0.377
107 Cu 1 11.000 5.692 5.692 0.000 -0.385
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.647 5.647 0.000 -0.294
110 Cu 1 11.000 5.669 5.669 0.000 -0.338
111 Cu 1 11.000 5.637 5.637 0.000 -0.274
112 O 2 6.000 2.651 2.651 -0.000 0.699
113 Cu 1 11.000 5.656 5.656 0.000 -0.313
114 Cu 1 11.000 5.684 5.684 -0.000 -0.368
115 Cu 1 11.000 5.672 5.672 -0.000 -0.344
116 Cu 1 11.000 5.673 5.673 -0.000 -0.347
117 O 2 6.000 2.634 2.634 -0.000 0.731
118 Cu 1 11.000 5.580 5.580 0.000 -0.159
119 O 2 6.000 2.662 2.662 -0.000 0.675
120 Cu 1 11.000 5.693 5.693 0.000 -0.386
121 Cu 1 11.000 5.639 5.639 0.000 -0.278
122 O 2 6.000 2.680 2.680 -0.000 0.640
123 Cu 1 11.000 5.649 5.649 0.000 -0.298
124 Cu 1 11.000 5.665 5.665 0.000 -0.331
125 Cu 1 11.000 5.678 5.678 0.000 -0.356
126 O 2 6.000 2.651 2.651 -0.000 0.697
127 Cu 1 11.000 5.657 5.657 0.000 -0.314
128 Cu 1 11.000 5.660 5.660 -0.000 -0.320
129 Cu 1 11.000 5.690 5.690 -0.000 -0.381
130 O 2 6.000 2.647 2.647 -0.000 0.705
131 Cu 1 11.000 5.650 5.650 0.000 -0.299
132 Cu 1 11.000 5.664 5.664 0.000 -0.327
133 Cu 1 11.000 5.657 5.657 0.000 -0.314
134 O 2 6.000 2.652 2.652 0.000 0.696
135 Cu 1 11.000 5.658 5.658 0.000 -0.316
136 Cu 1 11.000 5.680 5.680 -0.000 -0.360
137 Cu 1 11.000 5.694 5.694 -0.000 -0.388
138 Cu 1 11.000 5.697 5.697 0.000 -0.394
139 O 2 6.000 2.647 2.647 -0.000 0.705
140 Cu 1 11.000 5.549 5.549 0.000 -0.099
141 O 2 6.000 2.654 2.654 -0.000 0.691
142 Cu 1 11.000 5.659 5.659 0.000 -0.318
143 Cu 1 11.000 5.665 5.665 -0.000 -0.330
144 Cu 1 11.000 5.683 5.683 0.000 -0.366
145 Cu 1 11.000 5.679 5.679 0.000 -0.358
146 O 2 6.000 2.654 2.654 0.000 0.691
147 Cu 1 11.000 5.680 5.680 0.000 -0.360
148 O 2 6.000 2.673 2.673 0.000 0.653
149 O 2 6.000 2.774 2.774 -0.000 0.452
150 Cu 1 11.000 5.645 5.645 0.000 -0.289
151 Cu 1 11.000 5.670 5.670 0.000 -0.340
152 Cu 1 11.000 5.633 5.633 0.000 -0.266
153 O 2 6.000 2.652 2.652 -0.000 0.696
154 Cu 1 11.000 5.652 5.652 0.000 -0.304
155 O 2 6.000 2.649 2.649 -0.000 0.703
156 O 2 6.000 2.766 2.766 -0.000 0.468
157 Cu 1 11.000 5.684 5.684 0.000 -0.369
158 Cu 1 11.000 5.672 5.672 0.000 -0.344
159 Cu 1 11.000 5.658 5.658 0.000 -0.317
160 Cu 1 11.000 5.673 5.673 -0.000 -0.347
161 O 2 6.000 2.647 2.647 -0.000 0.705
162 Cu 1 11.000 5.657 5.657 0.000 -0.313
163 Cu 1 11.000 5.683 5.683 0.000 -0.365
164 Cu 1 11.000 5.703 5.703 -0.000 -0.407
165 O 2 6.000 2.647 2.647 -0.000 0.706
166 Cu 1 11.000 5.651 5.651 0.000 -0.302
167 Cu 1 11.000 5.672 5.672 0.000 -0.345
168 Cu 1 11.000 5.638 5.638 0.000 -0.275
169 O 2 6.000 2.645 2.645 -0.000 0.711
170 Cu 1 11.000 5.663 5.663 0.000 -0.327
171 Cu 1 11.000 5.679 5.679 0.000 -0.357
172 Cu 1 11.000 5.692 5.692 -0.000 -0.383
173 Cu 1 11.000 5.663 5.663 0.000 -0.327
174 O 2 6.000 2.646 2.646 -0.000 0.707
175 Cu 1 11.000 5.566 5.566 0.000 -0.131
176 O 2 6.000 2.665 2.665 -0.000 0.669
177 O 2 6.000 2.740 2.740 0.000 0.521
178 Cu 1 11.000 5.596 5.596 0.000 -0.193
179 O 2 6.000 2.639 2.639 -0.000 0.722
180 O 2 6.000 2.744 2.744 -0.000 0.511
181 Cu 1 11.000 5.645 5.645 0.000 -0.290
182 O 2 6.000 2.653 2.653 -0.000 0.693
183 Cu 1 11.000 5.657 5.657 0.000 -0.314
184 Cu 1 11.000 5.661 5.661 0.000 -0.322
185 Cu 1 11.000 5.671 5.671 0.000 -0.341
186 Cu 1 11.000 5.702 5.702 -0.000 -0.405
187 O 2 6.000 2.654 2.654 0.000 0.693
188 O 2 6.000 2.745 2.745 -0.000 0.510
189 Cu 1 11.000 5.676 5.676 0.000 -0.352
190 Cu 1 11.000 5.573 5.573 0.000 -0.146
191 O 2 6.000 2.642 2.642 -0.000 0.716
192 Cu 1 11.000 5.662 5.662 0.000 -0.324
193 O 2 6.000 2.646 2.646 -0.000 0.708
194 Cu 1 11.000 5.659 5.659 0.000 -0.317
195 Cu 1 11.000 5.681 5.681 -0.000 -0.363
196 Cu 1 11.000 5.683 5.683 0.000 -0.366
197 O 2 6.000 2.640 2.640 -0.000 0.719
198 Cu 1 11.000 5.660 5.660 0.000 -0.320
199 Cu 1 11.000 5.673 5.673 0.000 -0.346
200 Cu 1 11.000 5.675 5.675 0.000 -0.350
201 Cu 1 11.000 5.683 5.683 0.000 -0.367
202 O 2 6.000 2.665 2.665 0.000 0.670
203 Cu 1 11.000 5.627 5.627 0.000 -0.254
204 O 2 6.000 2.683 2.683 -0.000 0.633
205 O 2 6.000 2.758 2.758 0.000 0.485
206 Cu 1 11.000 5.653 5.653 0.000 -0.306
207 O 2 6.000 2.648 2.648 -0.000 0.705
208 Cu 1 11.000 5.656 5.656 0.000 -0.313
209 Cu 1 11.000 5.664 5.664 0.000 -0.328
210 Cu 1 11.000 5.682 5.682 -0.000 -0.363
211 Cu 1 11.000 5.651 5.651 0.000 -0.303
212 Cu 1 11.000 5.656 5.656 0.000 -0.313
213 Cu 1 11.000 5.653 5.653 0.000 -0.307
214 O 2 6.000 2.766 2.766 -0.000 0.468
215 O 2 6.000 2.761 2.761 0.000 0.478
216 O 2 6.000 2.747 2.747 -0.000 0.506
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.011 0.011 0.012 0.011 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.724
47 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.943 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.721
115 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.727
116 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.013 0.012 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.732
128 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.719
132 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.722
135 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.728
136 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.723
144 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.721
154 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.720
159 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.944 0.944 0.944 0.945 4.722
162 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.727
164 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.716
166 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.944 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.729
173 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.725
178 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.718
181 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.722
183 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.730
184 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.728
186 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.726
189 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.722
190 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.720
192 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.727
196 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.721
200 2 0.013 0.012 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.726
203 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.717
211 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.720
212 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.725
1 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.725
9 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.011 0.011 0.012 0.011 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.945 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.724
47 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.945 0.945 0.945 0.945 4.723
54 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.724
55 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.945 0.945 0.945 0.945 4.723
106 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.943 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.721
115 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.727
116 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.013 0.012 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.732
128 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.719
132 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.722
135 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.728
136 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.945 0.945 0.945 0.945 0.945 4.723
140 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.723
144 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.721
154 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.720
159 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.944 0.944 0.944 0.945 4.722
162 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.727
164 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.716
166 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.720
168 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.944 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.729
173 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.725
178 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.944 0.944 0.944 0.944 0.944 4.718
181 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.722
183 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.730
184 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.728
186 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.726
189 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.722
190 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.720
192 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.722
194 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.727
196 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.721
200 2 0.013 0.012 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.731
201 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.726
203 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.717
211 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.720
212 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.719
213 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.365254243234631
-------- Informations at step = 34 ------------
Optimization Method = BFGS
Total Energy = -8065.3652542432
Real energy change = 0.0251440682
Predicted change in energy = -0.0073398961
Scaling factor = 0.6901230236
Step size = 0.1585453216
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 387.169
Convergence check :
Max. step size = 0.1585453216
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0283439662
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0151204791
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0026724936
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 35
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 8.8 0.03223254 -8065.2585605664 -8.07E+03
2 Broy./Diag. 0.10E+00 10.6 0.00649083 -8063.0588935984 2.20E+00
3 Broy./Diag. 0.10E+00 10.6 0.02188219 -8064.0659571702 -1.01E+00
4 Broy./Diag. 0.10E+00 10.7 0.00309033 -8065.4463465235 -1.38E+00
5 Broy./Diag. 0.10E+00 10.4 0.00306497 -8065.4924011365 -4.61E-02
6 Broy./Diag. 0.10E+00 10.8 0.00169764 -8065.5334983742 -4.11E-02
7 Broy./Diag. 0.10E+00 11.0 0.00196601 -8065.3914650606 1.42E-01
8 Broy./Diag. 0.10E+00 11.3 0.00092838 -8065.3052404518 8.62E-02
9 Broy./Diag. 0.10E+00 11.3 0.00056807 -8065.3168594743 -1.16E-02
10 Broy./Diag. 0.10E+00 11.7 0.00067897 -8065.3420687908 -2.52E-02
11 Broy./Diag. 0.10E+00 11.2 0.00015786 -8065.3632485390 -2.12E-02
12 Broy./Diag. 0.10E+00 11.5 0.00033172 -8065.3665136587 -3.27E-03
13 Broy./Diag. 0.10E+00 11.4 0.00005106 -8065.3552416748 1.13E-02
14 Broy./Diag. 0.10E+00 11.3 0.00016345 -8065.3539659143 1.28E-03
15 Broy./Diag. 0.10E+00 11.5 0.00001002 -8065.3526216883 1.34E-03
16 Broy./Diag. 0.10E+00 11.7 0.00007839 -8065.3523558424 2.66E-04
17 Broy./Diag. 0.10E+00 11.2 0.00002322 -8065.3509782993 1.38E-03
18 Broy./Diag. 0.10E+00 11.5 0.00003520 -8065.3498075531 1.17E-03
19 Broy./Diag. 0.10E+00 11.2 0.00001746 -8065.3495522581 2.55E-04
20 Broy./Diag. 0.10E+00 11.4 0.00001590 -8065.3510524477 -1.50E-03
21 Broy./Diag. 0.10E+00 11.2 0.00001727 -8065.3513383144 -2.86E-04
22 Broy./Diag. 0.10E+00 11.8 0.00000691 -8065.3501426092 1.20E-03
23 Broy./Diag. 0.10E+00 11.4 0.00001406 -8065.3492121150 9.30E-04
24 Broy./Diag. 0.10E+00 12.0 0.00000239 -8065.3484764307 7.36E-04
25 Broy./Diag. 0.10E+00 12.2 0.00001051 -8065.3490674276 -5.91E-04
26 Broy./Diag. 0.10E+00 11.6 0.00000134 -8065.3500003325 -9.33E-04
27 Broy./Diag. 0.10E+00 11.9 0.00000544 -8065.3501065162 -1.06E-04
28 Broy./Diag. 0.10E+00 11.7 0.00000163 -8065.3500291783 7.73E-05
29 Broy./Diag. 0.10E+00 11.9 0.00000210 -8065.3496925613 3.37E-04
30 Broy./Diag. 0.10E+00 12.3 0.00000198 -8065.3494475843 2.45E-04
31 Broy./Diag. 0.10E+00 12.3 0.00000239 -8065.3496623994 -2.15E-04
32 Broy./Diag. 0.10E+00 12.9 0.00000260 -8065.3498583330 -1.96E-04
33 Broy./Diag. 0.10E+00 13.1 0.00000080 -8065.3499337074 -7.54E-05
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -2015.9997263453 0.0002736547
Core density on regular grids: 2015.9999819604 -0.0000180396
Total charge density on r-space grids: 0.0002556151
Total charge density g-space grids: 0.0002556151
Overlap energy of the core charge distribution: 0.00001320810858
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.47896098525871
Hartree energy: 1542.53658672379515
Exchange-correlation energy: -1375.22264837526382
Dispersion energy: -1.57550178739996
DFT+U energy: 11.31890837328458
Total energy: -8065.34993370740540
Integrated absolute spin density : 0.0001916229
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.382183 5.382184 0.235633 -0.000001
2 O 2 3.239722 3.239722 -0.479445 -0.000000
3 O 2 3.232009 3.232009 -0.464018 0.000000
4 Cu 1 5.414595 5.414594 0.170811 0.000000
5 Cu 1 5.413080 5.413080 0.173840 -0.000000
6 Cu 1 5.413106 5.413106 0.173787 -0.000000
7 O 2 3.241598 3.241598 -0.483197 -0.000000
8 Cu 1 5.292194 5.292194 0.415612 0.000000
9 Cu 1 5.386700 5.386700 0.226599 0.000000
10 Cu 1 5.398020 5.398020 0.203960 0.000000
11 Cu 1 5.387459 5.387458 0.225083 0.000000
12 O 2 3.233644 3.233644 -0.467288 -0.000001
13 Cu 1 5.412984 5.412984 0.174032 -0.000000
14 Cu 1 5.412737 5.412737 0.174526 -0.000000
15 O 2 3.241654 3.241654 -0.483307 0.000000
16 Cu 1 5.413600 5.413600 0.172800 -0.000000
17 Cu 1 5.412991 5.412991 0.174017 -0.000000
18 Cu 1 5.413014 5.413014 0.173971 -0.000000
19 O 2 3.241790 3.241790 -0.483580 0.000000
20 Cu 1 5.293471 5.293471 0.413059 0.000000
21 Cu 1 5.388427 5.388427 0.223146 0.000000
22 Cu 1 5.386796 5.386796 0.226409 0.000000
23 Cu 1 5.390874 5.390874 0.218252 -0.000000
24 O 2 3.232859 3.232859 -0.465718 -0.000000
25 Cu 1 5.373063 5.373063 0.253874 -0.000000
26 O 2 3.238826 3.238826 -0.477653 -0.000000
27 O 2 3.234807 3.234807 -0.469614 -0.000001
28 Cu 1 5.291733 5.291733 0.416534 0.000000
29 Cu 1 5.387585 5.387585 0.224830 -0.000000
30 Cu 1 5.399749 5.399749 0.200502 0.000000
31 Cu 1 5.392004 5.392004 0.215992 -0.000000
32 O 2 3.232538 3.232538 -0.465075 -0.000000
33 Cu 1 5.381870 5.381870 0.236260 0.000001
34 O 2 3.240170 3.240170 -0.480340 -0.000000
35 O 2 3.229738 3.229738 -0.459476 -0.000001
36 Cu 1 5.412826 5.412826 0.174347 -0.000000
37 O 2 3.229476 3.229477 -0.458953 -0.000000
38 Cu 1 5.413976 5.413976 0.172047 -0.000000
39 Cu 1 5.413174 5.413174 0.173652 0.000000
40 Cu 1 5.413216 5.413216 0.173568 -0.000000
41 O 2 3.241569 3.241568 -0.483137 0.000000
42 Cu 1 5.291565 5.291565 0.416870 0.000000
43 Cu 1 5.392792 5.392792 0.214415 0.000000
44 Cu 1 5.397746 5.397746 0.204507 -0.000000
45 Cu 1 5.391034 5.391034 0.217933 0.000000
46 O 2 3.231446 3.231446 -0.462892 -0.000000
47 Cu 1 5.383189 5.383189 0.233622 -0.000000
48 O 2 3.240189 3.240189 -0.480378 0.000000
49 Cu 1 5.413260 5.413260 0.173480 0.000000
50 Cu 1 5.411554 5.411554 0.176892 0.000000
51 O 2 3.241685 3.241685 -0.483369 -0.000000
52 Cu 1 5.292675 5.292675 0.414650 0.000000
53 Cu 1 5.387226 5.387227 0.225547 -0.000000
54 Cu 1 5.389023 5.389023 0.221954 0.000000
55 Cu 1 5.390521 5.390521 0.218958 -0.000000
56 O 2 3.233207 3.233207 -0.466414 0.000000
57 Cu 1 5.376561 5.376562 0.246877 -0.000001
58 O 2 3.239327 3.239327 -0.478654 0.000000
59 O 2 3.236120 3.236121 -0.472241 -0.000001
60 Cu 1 5.414928 5.414929 0.170143 -0.000000
61 Cu 1 5.413977 5.413978 0.172045 -0.000000
62 Cu 1 5.413056 5.413056 0.173888 -0.000000
63 O 2 3.241531 3.241531 -0.483062 0.000000
64 Cu 1 5.382709 5.382709 0.234582 -0.000001
65 O 2 3.239640 3.239640 -0.479281 0.000000
66 O 2 3.231788 3.231788 -0.463576 -0.000001
67 Cu 1 5.412910 5.412910 0.174181 -0.000000
68 Cu 1 5.291539 5.291538 0.416924 0.000001
69 Cu 1 5.390497 5.390497 0.219006 0.000000
70 Cu 1 5.399754 5.399754 0.200492 0.000000
71 Cu 1 5.389728 5.389727 0.220545 0.000000
72 O 2 3.231527 3.231528 -0.463055 -0.000001
73 Cu 1 5.386988 5.386987 0.226026 0.000001
74 Cu 1 5.370807 5.370808 0.258386 -0.000001
75 O 2 3.239065 3.239065 -0.478130 0.000000
76 O 2 3.231547 3.231547 -0.463094 -0.000000
77 Cu 1 5.383831 5.383831 0.232338 -0.000001
78 O 2 3.240072 3.240072 -0.480145 -0.000000
79 O 2 3.233912 3.233913 -0.467825 -0.000001
80 Cu 1 5.391917 5.391917 0.216166 -0.000000
81 O 2 3.228134 3.228134 -0.456268 -0.000001
82 Cu 1 5.388841 5.388841 0.222318 0.000000
83 Cu 1 5.386106 5.386106 0.227787 -0.000000
84 O 2 3.240539 3.240539 -0.481078 0.000000
85 Cu 1 5.292724 5.292723 0.414553 0.000000
86 Cu 1 5.396013 5.396013 0.207974 0.000000
87 Cu 1 5.388386 5.388386 0.223228 0.000000
88 O 2 3.232967 3.232967 -0.465934 -0.000000
89 Cu 1 5.414524 5.414524 0.170952 0.000000
90 Cu 1 5.412629 5.412628 0.174743 0.000000
91 Cu 1 5.412605 5.412605 0.174790 0.000000
92 O 2 3.241690 3.241691 -0.483381 -0.000000
93 Cu 1 5.413414 5.413414 0.173171 0.000000
94 Cu 1 5.412896 5.412896 0.174209 0.000000
95 O 2 3.241684 3.241685 -0.483370 -0.000001
96 Cu 1 5.413984 5.413984 0.172032 0.000000
97 Cu 1 5.413946 5.413946 0.172108 0.000000
98 Cu 1 5.412894 5.412894 0.174213 -0.000000
99 O 2 3.241576 3.241576 -0.483151 0.000000
100 Cu 1 5.291833 5.291833 0.416333 0.000000
101 Cu 1 5.390705 5.390705 0.218590 0.000000
102 Cu 1 5.391784 5.391784 0.216432 -0.000000
103 O 2 3.233383 3.233383 -0.466766 -0.000000
104 Cu 1 5.412775 5.412775 0.174451 -0.000000
105 Cu 1 5.291209 5.291208 0.417583 0.000000
106 Cu 1 5.399902 5.399901 0.200197 0.000001
107 Cu 1 5.389289 5.389289 0.221421 0.000000
108 O 2 3.233429 3.233429 -0.466858 -0.000000
109 Cu 1 5.357850 5.357850 0.284300 -0.000000
110 Cu 1 5.403381 5.403381 0.193237 -0.000000
111 Cu 1 5.359974 5.359974 0.280053 -0.000000
112 O 2 3.225797 3.225797 -0.451593 -0.000000
113 Cu 1 5.390578 5.390577 0.218845 0.000000
114 Cu 1 5.408063 5.408063 0.183874 -0.000000
115 Cu 1 5.379657 5.379656 0.240687 0.000001
116 Cu 1 5.395945 5.395946 0.208109 -0.000000
117 O 2 3.245371 3.245371 -0.490741 -0.000000
118 Cu 1 5.318605 5.318605 0.362790 -0.000000
119 O 2 3.235794 3.235794 -0.471587 0.000000
120 Cu 1 5.375089 5.375089 0.249822 -0.000000
121 Cu 1 5.344640 5.344641 0.310719 -0.000000
122 O 2 3.229962 3.229963 -0.459925 -0.000001
123 Cu 1 5.382155 5.382155 0.235691 -0.000000
124 Cu 1 5.393503 5.393503 0.212994 0.000000
125 Cu 1 5.395963 5.395963 0.208074 -0.000000
126 O 2 3.229197 3.229197 -0.458394 -0.000000
127 Cu 1 5.383207 5.383207 0.233587 -0.000000
128 Cu 1 5.392459 5.392459 0.215083 -0.000000
129 Cu 1 5.397899 5.397899 0.204202 -0.000000
130 O 2 3.241287 3.241287 -0.482574 0.000000
131 Cu 1 5.370776 5.370776 0.258447 -0.000000
132 Cu 1 5.372030 5.372030 0.255939 0.000000
133 Cu 1 5.382618 5.382617 0.234765 0.000000
134 O 2 3.226612 3.226612 -0.453224 -0.000000
135 Cu 1 5.396497 5.396497 0.207006 0.000000
136 Cu 1 5.400947 5.400947 0.198106 -0.000001
137 Cu 1 5.399956 5.399956 0.200088 0.000000
138 Cu 1 5.402700 5.402700 0.194600 0.000000
139 O 2 3.246739 3.246739 -0.493478 -0.000001
140 Cu 1 5.303074 5.303075 0.393851 -0.000000
141 O 2 3.235576 3.235576 -0.471152 0.000000
142 Cu 1 5.391250 5.391250 0.217500 0.000000
143 Cu 1 5.387754 5.387755 0.224491 -0.000000
144 Cu 1 5.370952 5.370952 0.258096 0.000000
145 Cu 1 5.394441 5.394440 0.211119 0.000000
146 O 2 3.237329 3.237329 -0.474658 -0.000000
147 Cu 1 5.364091 5.364090 0.271819 0.000000
148 O 2 3.231828 3.231828 -0.463655 -0.000000
149 O 2 3.241824 3.241826 -0.483650 -0.000002
150 Cu 1 5.353080 5.353080 0.293840 -0.000000
151 Cu 1 5.398685 5.398685 0.202630 -0.000000
152 Cu 1 5.354479 5.354479 0.291041 0.000000
153 O 2 3.226051 3.226051 -0.452102 0.000000
154 Cu 1 5.354044 5.354044 0.291911 0.000000
155 O 2 3.232874 3.232874 -0.465748 0.000000
156 O 2 3.246808 3.246805 -0.493613 0.000003
157 Cu 1 5.367061 5.367061 0.265878 0.000000
158 Cu 1 5.398057 5.398057 0.203886 -0.000000
159 Cu 1 5.378293 5.378292 0.243415 0.000000
160 Cu 1 5.386929 5.386929 0.226142 -0.000000
161 O 2 3.227329 3.227329 -0.454658 0.000000
162 Cu 1 5.378147 5.378147 0.243707 -0.000000
163 Cu 1 5.391873 5.391874 0.216253 -0.000001
164 Cu 1 5.398918 5.398919 0.202163 -0.000001
165 O 2 3.238597 3.238597 -0.477194 0.000000
166 Cu 1 5.350562 5.350563 0.298875 -0.000000
167 Cu 1 5.398618 5.398618 0.202764 0.000000
168 Cu 1 5.359918 5.359918 0.280163 -0.000000
169 O 2 3.223915 3.223914 -0.447829 0.000001
170 Cu 1 5.397680 5.397680 0.204641 0.000000
171 Cu 1 5.397732 5.397731 0.204537 0.000000
172 Cu 1 5.395567 5.395567 0.208865 -0.000000
173 Cu 1 5.376706 5.376707 0.246587 -0.000000
174 O 2 3.250067 3.250066 -0.500133 0.000001
175 Cu 1 5.306760 5.306760 0.386480 0.000000
176 O 2 3.226926 3.226926 -0.453852 0.000001
177 O 2 3.236151 3.236150 -0.472301 0.000001
178 Cu 1 5.331768 5.331768 0.336463 0.000000
179 O 2 3.234549 3.234548 -0.469097 0.000000
180 O 2 3.247488 3.247490 -0.494978 -0.000002
181 Cu 1 5.376228 5.376228 0.247544 -0.000000
182 O 2 3.230786 3.230786 -0.461572 -0.000000
183 Cu 1 5.394967 5.394967 0.210066 -0.000000
184 Cu 1 5.387628 5.387628 0.224744 0.000000
185 Cu 1 5.369210 5.369211 0.261579 -0.000000
186 Cu 1 5.401847 5.401847 0.196306 -0.000000
187 O 2 3.245144 3.245144 -0.490288 -0.000000
188 O 2 3.244059 3.244060 -0.488119 -0.000001
189 Cu 1 5.370731 5.370731 0.258538 -0.000001
190 Cu 1 5.309160 5.309159 0.381681 0.000001
191 O 2 3.232667 3.232668 -0.465336 -0.000001
192 Cu 1 5.373316 5.373316 0.253368 -0.000000
193 O 2 3.230605 3.230604 -0.461209 0.000001
194 Cu 1 5.387066 5.387066 0.225868 0.000001
195 Cu 1 5.385015 5.385016 0.229970 -0.000001
196 Cu 1 5.392692 5.392693 0.214615 -0.000000
197 O 2 3.252460 3.252460 -0.504920 -0.000000
198 Cu 1 5.394464 5.394464 0.211071 -0.000000
199 Cu 1 5.398543 5.398543 0.202913 0.000000
200 Cu 1 5.372806 5.372806 0.254389 0.000000
201 Cu 1 5.398726 5.398727 0.202547 -0.000001
202 O 2 3.242019 3.242018 -0.484038 0.000001
203 Cu 1 5.339963 5.339963 0.320074 -0.000000
204 O 2 3.226274 3.226273 -0.452547 0.000000
205 O 2 3.237365 3.237363 -0.474728 0.000003
206 Cu 1 5.361715 5.361715 0.276569 0.000000
207 O 2 3.222564 3.222565 -0.445128 -0.000001
208 Cu 1 5.386884 5.386884 0.226233 -0.000000
209 Cu 1 5.389212 5.389212 0.221577 0.000000
210 Cu 1 5.398241 5.398240 0.203519 0.000001
211 Cu 1 5.369022 5.369022 0.261956 -0.000000
212 Cu 1 5.372399 5.372399 0.255203 0.000000
213 Cu 1 5.371020 5.371020 0.257960 -0.000000
214 O 2 3.247265 3.247262 -0.494526 0.000003
215 O 2 3.237176 3.237173 -0.474350 0.000003
216 O 2 3.249232 3.249232 -0.498464 0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.695 5.695 -0.000 -0.390
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.629 2.629 -0.000 0.742
4 Cu 1 11.000 5.714 5.714 0.000 -0.428
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.004
9 Cu 1 11.000 5.691 5.691 0.000 -0.382
10 Cu 1 11.000 5.687 5.687 0.000 -0.373
11 Cu 1 11.000 5.692 5.692 0.000 -0.384
12 O 2 6.000 2.621 2.621 -0.000 0.759
13 Cu 1 11.000 5.714 5.714 0.000 -0.427
14 Cu 1 11.000 5.714 5.714 0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 -0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.687 5.687 0.000 -0.374
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.690 5.690 0.000 -0.381
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.690 5.690 0.000 -0.380
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.630 2.630 -0.000 0.740
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.692 5.692 0.000 -0.383
30 Cu 1 11.000 5.686 5.686 0.000 -0.373
31 Cu 1 11.000 5.690 5.690 0.000 -0.380
32 O 2 6.000 2.620 2.620 -0.000 0.759
33 Cu 1 11.000 5.691 5.691 0.000 -0.381
34 O 2 6.000 2.620 2.620 -0.000 0.759
35 O 2 6.000 2.627 2.627 -0.000 0.745
36 Cu 1 11.000 5.714 5.714 0.000 -0.427
37 O 2 6.000 2.629 2.629 -0.000 0.743
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.427
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.498 5.498 0.000 0.004
43 Cu 1 11.000 5.690 5.690 0.000 -0.380
44 Cu 1 11.000 5.688 5.688 0.000 -0.377
45 Cu 1 11.000 5.692 5.692 0.000 -0.383
46 O 2 6.000 2.621 2.621 -0.000 0.759
47 Cu 1 11.000 5.696 5.696 -0.000 -0.392
48 O 2 6.000 2.620 2.620 0.000 0.759
49 Cu 1 11.000 5.714 5.714 0.000 -0.427
50 Cu 1 11.000 5.713 5.713 0.000 -0.427
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.499 5.499 0.000 0.003
53 Cu 1 11.000 5.690 5.690 0.000 -0.380
54 Cu 1 11.000 5.688 5.688 0.000 -0.375
55 Cu 1 11.000 5.689 5.689 -0.000 -0.379
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.690 5.690 -0.000 -0.380
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.632 2.632 -0.000 0.736
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.684 5.684 0.000 -0.368
65 O 2 6.000 2.620 2.620 0.000 0.759
66 O 2 6.000 2.628 2.628 -0.000 0.744
67 Cu 1 11.000 5.714 5.714 0.000 -0.427
68 Cu 1 11.000 5.498 5.498 0.000 0.004
69 Cu 1 11.000 5.690 5.690 0.000 -0.380
70 Cu 1 11.000 5.686 5.686 0.000 -0.371
71 Cu 1 11.000 5.692 5.692 0.000 -0.383
72 O 2 6.000 2.621 2.621 -0.000 0.759
73 Cu 1 11.000 5.690 5.690 0.000 -0.381
74 Cu 1 11.000 5.689 5.689 -0.000 -0.377
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.631 2.631 -0.000 0.739
77 Cu 1 11.000 5.697 5.697 -0.000 -0.394
78 O 2 6.000 2.620 2.620 -0.000 0.759
79 O 2 6.000 2.626 2.626 -0.000 0.747
80 Cu 1 11.000 5.688 5.688 0.000 -0.375
81 O 2 6.000 2.628 2.628 -0.000 0.744
82 Cu 1 11.000 5.692 5.692 0.000 -0.383
83 Cu 1 11.000 5.691 5.691 0.000 -0.381
84 O 2 6.000 2.621 2.621 0.000 0.759
85 Cu 1 11.000 5.499 5.499 0.000 0.003
86 Cu 1 11.000 5.685 5.685 0.000 -0.371
87 Cu 1 11.000 5.691 5.691 0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.714 5.714 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.714 5.714 0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.689 5.689 0.000 -0.379
102 Cu 1 11.000 5.690 5.690 0.000 -0.381
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.498 5.498 0.000 0.004
106 Cu 1 11.000 5.688 5.688 0.000 -0.377
107 Cu 1 11.000 5.693 5.693 0.000 -0.385
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.647 5.647 -0.000 -0.294
110 Cu 1 11.000 5.669 5.669 -0.000 -0.337
111 Cu 1 11.000 5.636 5.636 -0.000 -0.272
112 O 2 6.000 2.649 2.649 -0.000 0.702
113 Cu 1 11.000 5.657 5.657 0.000 -0.313
114 Cu 1 11.000 5.684 5.684 0.000 -0.367
115 Cu 1 11.000 5.673 5.673 0.000 -0.346
116 Cu 1 11.000 5.672 5.672 0.000 -0.345
117 O 2 6.000 2.638 2.638 -0.000 0.724
118 Cu 1 11.000 5.580 5.580 0.000 -0.160
119 O 2 6.000 2.659 2.659 0.000 0.681
120 Cu 1 11.000 5.693 5.693 -0.000 -0.387
121 Cu 1 11.000 5.646 5.646 -0.000 -0.291
122 O 2 6.000 2.680 2.680 -0.000 0.639
123 Cu 1 11.000 5.647 5.647 0.000 -0.293
124 Cu 1 11.000 5.667 5.667 0.000 -0.334
125 Cu 1 11.000 5.677 5.677 -0.000 -0.353
126 O 2 6.000 2.653 2.653 -0.000 0.694
127 Cu 1 11.000 5.657 5.657 0.000 -0.314
128 Cu 1 11.000 5.657 5.657 0.000 -0.315
129 Cu 1 11.000 5.690 5.690 0.000 -0.379
130 O 2 6.000 2.648 2.648 -0.000 0.704
131 Cu 1 11.000 5.651 5.651 -0.000 -0.302
132 Cu 1 11.000 5.663 5.663 -0.000 -0.325
133 Cu 1 11.000 5.659 5.659 0.000 -0.319
134 O 2 6.000 2.651 2.651 -0.000 0.698
135 Cu 1 11.000 5.659 5.659 0.000 -0.317
136 Cu 1 11.000 5.677 5.677 -0.000 -0.353
137 Cu 1 11.000 5.696 5.696 0.000 -0.393
138 Cu 1 11.000 5.692 5.692 0.000 -0.385
139 O 2 6.000 2.649 2.649 -0.000 0.702
140 Cu 1 11.000 5.549 5.549 -0.000 -0.097
141 O 2 6.000 2.649 2.649 -0.000 0.701
142 Cu 1 11.000 5.659 5.659 0.000 -0.318
143 Cu 1 11.000 5.660 5.660 0.000 -0.319
144 Cu 1 11.000 5.685 5.685 0.000 -0.370
145 Cu 1 11.000 5.673 5.673 0.000 -0.345
146 O 2 6.000 2.654 2.654 -0.000 0.692
147 Cu 1 11.000 5.682 5.682 0.000 -0.364
148 O 2 6.000 2.671 2.671 0.000 0.658
149 O 2 6.000 2.774 2.774 -0.000 0.451
150 Cu 1 11.000 5.641 5.641 0.000 -0.282
151 Cu 1 11.000 5.671 5.671 -0.000 -0.342
152 Cu 1 11.000 5.631 5.631 0.000 -0.263
153 O 2 6.000 2.651 2.651 0.000 0.698
154 Cu 1 11.000 5.666 5.666 0.000 -0.332
155 O 2 6.000 2.647 2.647 0.000 0.706
156 O 2 6.000 2.760 2.760 0.000 0.480
157 Cu 1 11.000 5.684 5.684 0.000 -0.367
158 Cu 1 11.000 5.674 5.674 -0.000 -0.348
159 Cu 1 11.000 5.662 5.662 0.000 -0.323
160 Cu 1 11.000 5.668 5.668 -0.000 -0.337
161 O 2 6.000 2.649 2.649 -0.000 0.702
162 Cu 1 11.000 5.658 5.658 0.000 -0.316
163 Cu 1 11.000 5.681 5.681 -0.000 -0.362
164 Cu 1 11.000 5.702 5.702 -0.000 -0.405
165 O 2 6.000 2.650 2.650 0.000 0.700
166 Cu 1 11.000 5.648 5.648 0.000 -0.295
167 Cu 1 11.000 5.673 5.673 0.000 -0.346
168 Cu 1 11.000 5.640 5.640 0.000 -0.280
169 O 2 6.000 2.645 2.645 0.000 0.711
170 Cu 1 11.000 5.665 5.665 -0.000 -0.329
171 Cu 1 11.000 5.679 5.679 0.000 -0.358
172 Cu 1 11.000 5.691 5.691 -0.000 -0.382
173 Cu 1 11.000 5.664 5.664 0.000 -0.329
174 O 2 6.000 2.647 2.647 0.000 0.706
175 Cu 1 11.000 5.564 5.564 -0.000 -0.127
176 O 2 6.000 2.666 2.666 0.000 0.667
177 O 2 6.000 2.742 2.742 0.000 0.517
178 Cu 1 11.000 5.602 5.602 -0.000 -0.204
179 O 2 6.000 2.638 2.638 0.000 0.724
180 O 2 6.000 2.749 2.749 -0.000 0.502
181 Cu 1 11.000 5.647 5.647 0.000 -0.294
182 O 2 6.000 2.654 2.654 -0.000 0.693
183 Cu 1 11.000 5.657 5.657 0.000 -0.313
184 Cu 1 11.000 5.654 5.654 0.000 -0.309
185 Cu 1 11.000 5.667 5.667 -0.000 -0.334
186 Cu 1 11.000 5.701 5.701 -0.000 -0.403
187 O 2 6.000 2.658 2.658 -0.000 0.683
188 O 2 6.000 2.741 2.741 -0.000 0.517
189 Cu 1 11.000 5.675 5.675 -0.000 -0.351
190 Cu 1 11.000 5.572 5.572 -0.000 -0.145
191 O 2 6.000 2.636 2.636 -0.000 0.729
192 Cu 1 11.000 5.660 5.660 -0.000 -0.320
193 O 2 6.000 2.648 2.648 0.000 0.704
194 Cu 1 11.000 5.661 5.661 0.000 -0.321
195 Cu 1 11.000 5.681 5.681 -0.000 -0.362
196 Cu 1 11.000 5.679 5.679 -0.000 -0.358
197 O 2 6.000 2.641 2.641 -0.000 0.719
198 Cu 1 11.000 5.660 5.660 -0.000 -0.321
199 Cu 1 11.000 5.674 5.674 0.000 -0.347
200 Cu 1 11.000 5.682 5.682 -0.000 -0.364
201 Cu 1 11.000 5.686 5.686 -0.000 -0.372
202 O 2 6.000 2.665 2.665 0.000 0.669
203 Cu 1 11.000 5.639 5.639 -0.000 -0.279
204 O 2 6.000 2.686 2.686 0.000 0.628
205 O 2 6.000 2.755 2.755 0.000 0.489
206 Cu 1 11.000 5.650 5.650 0.000 -0.301
207 O 2 6.000 2.646 2.646 -0.000 0.708
208 Cu 1 11.000 5.655 5.655 -0.000 -0.309
209 Cu 1 11.000 5.663 5.663 -0.000 -0.327
210 Cu 1 11.000 5.683 5.683 0.000 -0.366
211 Cu 1 11.000 5.650 5.650 -0.000 -0.300
212 Cu 1 11.000 5.657 5.657 0.000 -0.314
213 Cu 1 11.000 5.654 5.654 -0.000 -0.309
214 O 2 6.000 2.767 2.767 0.000 0.465
215 O 2 6.000 2.759 2.759 0.000 0.482
216 O 2 6.000 2.743 2.743 -0.000 0.514
Total Charge 0.028
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.720
110 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.943 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.719
113 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.721
115 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.726
116 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.722
121 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.732
128 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.715
131 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.719
132 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.718
133 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.729
136 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.945 0.945 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.723
144 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.719
154 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.719
159 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.944 0.944 0.944 0.944 0.944 4.722
162 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.731
163 2 0.010 0.010 0.010 0.010 0.011 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.727
164 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.716
166 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.944 0.944 0.944 0.944 0.944 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.729
173 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.725
178 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.717
181 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.722
183 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.731
184 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.728
186 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.726
189 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.722
190 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.719
192 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.946 0.946 0.946 0.945 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.726
196 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.719
200 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.725
203 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.717
211 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.945 0.945 0.945 0.945 4.723
44 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.720
110 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.943 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.719
113 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.721
115 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.726
116 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.722
121 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.732
128 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.715
131 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.719
132 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.718
133 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.729
136 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.729
138 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.945 0.945 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.945 0.945 0.945 0.945 0.945 4.723
144 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.719
152 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.719
154 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.719
159 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.944 0.944 0.944 0.944 0.944 4.722
162 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.731
163 2 0.010 0.010 0.010 0.010 0.011 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.727
164 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.716
166 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.944 0.944 0.944 0.944 0.944 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.729
173 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.725
178 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.717
181 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.722
183 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.731
184 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.728
186 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.726
189 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.722
190 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.719
192 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.946 0.946 0.946 0.945 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.726
196 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.719
200 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.730
201 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.725
203 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.717
211 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.349911866122056
-------- Informations at step = 35 ------------
Optimization Method = BFGS
Total Energy = -8065.3499118661
Real energy change = 0.0153423771
Predicted change in energy = -0.0042162145
Scaling factor = 0.6901230236
Step size = 0.0878167649
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 396.947
Convergence check :
Max. step size = 0.0878167649
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0154727775
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0165479542
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0026232256
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 36
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 9.0 0.01225431 -8065.3567135355 -8.07E+03
2 Broy./Diag. 0.10E+00 11.6 0.00223578 -8065.7272180305 -3.71E-01
3 Broy./Diag. 0.10E+00 11.4 0.00667553 -8065.5551101644 1.72E-01
4 Broy./Diag. 0.10E+00 11.6 0.00043964 -8065.3189096372 2.36E-01
5 Broy./Diag. 0.10E+00 12.2 0.00085785 -8065.3146154305 4.29E-03
6 Broy./Diag. 0.10E+00 11.3 0.00032772 -8065.3190756597 -4.46E-03
7 Broy./Diag. 0.10E+00 11.5 0.00038428 -8065.3408037324 -2.17E-02
8 Broy./Diag. 0.10E+00 11.4 0.00018109 -8065.3553354253 -1.45E-02
9 Broy./Diag. 0.10E+00 11.3 0.00011854 -8065.3498810929 5.45E-03
10 Broy./Diag. 0.10E+00 11.5 0.00016148 -8065.3457804594 4.10E-03
11 Broy./Diag. 0.10E+00 11.6 0.00004540 -8065.3462921583 -5.12E-04
12 Broy./Diag. 0.10E+00 12.1 0.00009096 -8065.3472830259 -9.91E-04
13 Broy./Diag. 0.10E+00 12.2 0.00001123 -8065.3505214557 -3.24E-03
14 Broy./Diag. 0.10E+00 12.1 0.00005826 -8065.3503602105 1.61E-04
15 Broy./Diag. 0.10E+00 11.4 0.00000520 -8065.3495747991 7.85E-04
16 Broy./Diag. 0.10E+00 11.7 0.00002758 -8065.3496608510 -8.61E-05
17 Broy./Diag. 0.10E+00 11.4 0.00000434 -8065.3505974033 -9.37E-04
18 Broy./Diag. 0.10E+00 12.3 0.00001534 -8065.3511172475 -5.20E-04
19 Broy./Diag. 0.10E+00 11.7 0.00000762 -8065.3516096983 -4.92E-04
20 Broy./Diag. 0.10E+00 12.9 0.00000815 -8065.3511905946 4.19E-04
21 Broy./Diag. 0.10E+00 12.3 0.00000602 -8065.3510777823 1.13E-04
22 Broy./Diag. 0.10E+00 11.9 0.00000355 -8065.3513473791 -2.70E-04
23 Broy./Diag. 0.10E+00 11.8 0.00000461 -8065.3516006230 -2.53E-04
24 Broy./Diag. 0.10E+00 12.2 0.00000134 -8065.3518406240 -2.40E-04
25 Broy./Diag. 0.10E+00 12.1 0.00000308 -8065.3516869998 1.54E-04
26 Broy./Diag. 0.10E+00 12.7 0.00000065 -8065.3513911723 2.96E-04
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -2015.9997264683 0.0002735317
Core density on regular grids: 2015.9999819717 -0.0000180283
Total charge density on r-space grids: 0.0002555034
Total charge density g-space grids: 0.0002555034
Overlap energy of the core charge distribution: 0.00001365122703
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.60212347651077
Hartree energy: 1542.44676206892882
Exchange-correlation energy: -1375.26078287002292
Dispersion energy: -1.57526182786769
DFT+U energy: 11.32200716408667
Total energy: -8065.35139117232848
Integrated absolute spin density : 0.0001854986
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.384343 5.384343 0.231314 -0.000001
2 O 2 3.240126 3.240126 -0.480252 0.000000
3 O 2 3.232013 3.232013 -0.464025 -0.000000
4 Cu 1 5.414529 5.414529 0.170941 0.000000
5 Cu 1 5.412875 5.412875 0.174250 0.000000
6 Cu 1 5.412934 5.412934 0.174132 0.000000
7 O 2 3.241609 3.241610 -0.483219 -0.000001
8 Cu 1 5.292161 5.292161 0.415677 -0.000000
9 Cu 1 5.386223 5.386223 0.227554 -0.000000
10 Cu 1 5.398273 5.398272 0.203455 0.000000
11 Cu 1 5.387581 5.387581 0.224838 0.000000
12 O 2 3.233555 3.233555 -0.467110 0.000000
13 Cu 1 5.413096 5.413096 0.173809 -0.000000
14 Cu 1 5.412696 5.412696 0.174607 -0.000000
15 O 2 3.241680 3.241680 -0.483360 -0.000000
16 Cu 1 5.413558 5.413558 0.172884 0.000000
17 Cu 1 5.413090 5.413091 0.173819 -0.000000
18 Cu 1 5.412988 5.412988 0.174023 -0.000000
19 O 2 3.241792 3.241792 -0.483584 0.000000
20 Cu 1 5.293309 5.293309 0.413383 -0.000000
21 Cu 1 5.388773 5.388773 0.222454 0.000000
22 Cu 1 5.386560 5.386560 0.226881 -0.000000
23 Cu 1 5.390909 5.390909 0.218183 -0.000000
24 O 2 3.232951 3.232951 -0.465902 -0.000000
25 Cu 1 5.372436 5.372436 0.255128 0.000000
26 O 2 3.238698 3.238698 -0.477396 -0.000000
27 O 2 3.234103 3.234103 -0.468206 0.000000
28 Cu 1 5.291701 5.291701 0.416598 0.000001
29 Cu 1 5.387127 5.387127 0.225746 0.000000
30 Cu 1 5.400029 5.400029 0.199942 0.000000
31 Cu 1 5.391405 5.391404 0.217191 0.000000
32 O 2 3.232668 3.232669 -0.465337 -0.000001
33 Cu 1 5.380174 5.380173 0.239653 0.000001
34 O 2 3.240128 3.240129 -0.480257 -0.000000
35 O 2 3.229696 3.229696 -0.459391 0.000000
36 Cu 1 5.412836 5.412836 0.174328 0.000000
37 O 2 3.229374 3.229374 -0.458748 -0.000000
38 Cu 1 5.413723 5.413722 0.172555 0.000000
39 Cu 1 5.413120 5.413120 0.173761 -0.000000
40 Cu 1 5.413166 5.413166 0.173669 -0.000000
41 O 2 3.241625 3.241625 -0.483251 -0.000000
42 Cu 1 5.291772 5.291771 0.416457 0.000000
43 Cu 1 5.391380 5.391380 0.217241 0.000000
44 Cu 1 5.396349 5.396350 0.207301 -0.000000
45 Cu 1 5.389777 5.389777 0.220446 -0.000000
46 O 2 3.231867 3.231867 -0.463735 -0.000000
47 Cu 1 5.384753 5.384753 0.230494 -0.000001
48 O 2 3.240472 3.240472 -0.480945 0.000000
49 Cu 1 5.413301 5.413301 0.173399 -0.000000
50 Cu 1 5.411732 5.411732 0.176536 -0.000000
51 O 2 3.241698 3.241698 -0.483395 0.000000
52 Cu 1 5.292554 5.292555 0.414891 -0.000001
53 Cu 1 5.387288 5.387288 0.225423 0.000000
54 Cu 1 5.390173 5.390173 0.219654 0.000001
55 Cu 1 5.390367 5.390368 0.219265 -0.000000
56 O 2 3.233060 3.233059 -0.466119 0.000000
57 Cu 1 5.375544 5.375544 0.248912 -0.000001
58 O 2 3.239263 3.239263 -0.478526 0.000000
59 O 2 3.235963 3.235963 -0.471927 0.000000
60 Cu 1 5.414687 5.414687 0.170627 0.000000
61 Cu 1 5.413933 5.413933 0.172134 0.000000
62 Cu 1 5.412761 5.412761 0.174478 0.000000
63 O 2 3.241575 3.241576 -0.483152 -0.000001
64 Cu 1 5.383593 5.383592 0.232815 0.000000
65 O 2 3.239720 3.239720 -0.479440 -0.000000
66 O 2 3.231612 3.231612 -0.463224 -0.000000
67 Cu 1 5.412872 5.412872 0.174256 -0.000000
68 Cu 1 5.291689 5.291688 0.416623 0.000000
69 Cu 1 5.389224 5.389224 0.221552 -0.000000
70 Cu 1 5.399230 5.399230 0.201540 -0.000000
71 Cu 1 5.389568 5.389568 0.220863 -0.000000
72 O 2 3.231836 3.231836 -0.463672 -0.000000
73 Cu 1 5.386953 5.386953 0.226094 0.000000
74 Cu 1 5.371512 5.371512 0.256976 -0.000000
75 O 2 3.239226 3.239226 -0.478452 0.000000
76 O 2 3.231731 3.231731 -0.463462 0.000000
77 Cu 1 5.383214 5.383215 0.233571 -0.000001
78 O 2 3.239973 3.239972 -0.479945 0.000001
79 O 2 3.233913 3.233913 -0.467826 0.000001
80 Cu 1 5.391320 5.391320 0.217360 -0.000000
81 O 2 3.228363 3.228363 -0.456726 0.000001
82 Cu 1 5.388670 5.388670 0.222660 -0.000000
83 Cu 1 5.387235 5.387236 0.225529 -0.000001
84 O 2 3.240738 3.240737 -0.481475 0.000000
85 Cu 1 5.292752 5.292752 0.414496 -0.000000
86 Cu 1 5.395768 5.395768 0.208464 -0.000000
87 Cu 1 5.388015 5.388015 0.223970 -0.000000
88 O 2 3.233076 3.233076 -0.466151 0.000000
89 Cu 1 5.414374 5.414374 0.171253 -0.000000
90 Cu 1 5.412485 5.412485 0.175029 -0.000000
91 Cu 1 5.412389 5.412389 0.175221 0.000000
92 O 2 3.241722 3.241722 -0.483445 -0.000000
93 Cu 1 5.413361 5.413361 0.173278 -0.000000
94 Cu 1 5.412942 5.412942 0.174115 -0.000000
95 O 2 3.241704 3.241704 -0.483408 0.000000
96 Cu 1 5.413857 5.413857 0.172286 0.000000
97 Cu 1 5.413956 5.413956 0.172089 0.000000
98 Cu 1 5.412938 5.412938 0.174125 0.000000
99 O 2 3.241599 3.241599 -0.483199 -0.000000
100 Cu 1 5.291902 5.291902 0.416197 0.000000
101 Cu 1 5.390989 5.390989 0.218022 0.000000
102 Cu 1 5.391229 5.391229 0.217542 -0.000000
103 O 2 3.233441 3.233441 -0.466882 -0.000000
104 Cu 1 5.412885 5.412885 0.174230 0.000000
105 Cu 1 5.291177 5.291177 0.417647 -0.000000
106 Cu 1 5.399846 5.399846 0.200308 -0.000000
107 Cu 1 5.389610 5.389609 0.220781 0.000000
108 O 2 3.233348 3.233348 -0.466696 -0.000000
109 Cu 1 5.359147 5.359146 0.281707 0.000001
110 Cu 1 5.402006 5.402005 0.195989 0.000000
111 Cu 1 5.361406 5.361406 0.277188 0.000000
112 O 2 3.225683 3.225683 -0.451365 -0.000000
113 Cu 1 5.391075 5.391075 0.217850 -0.000000
114 Cu 1 5.408618 5.408618 0.182764 -0.000000
115 Cu 1 5.381469 5.381468 0.237063 0.000001
116 Cu 1 5.397879 5.397878 0.204243 0.000000
117 O 2 3.247703 3.247703 -0.495405 0.000000
118 Cu 1 5.317600 5.317601 0.364799 -0.000000
119 O 2 3.235581 3.235581 -0.471163 0.000000
120 Cu 1 5.375211 5.375211 0.249578 0.000000
121 Cu 1 5.341618 5.341618 0.316764 0.000000
122 O 2 3.230251 3.230251 -0.460501 0.000000
123 Cu 1 5.381272 5.381272 0.237456 -0.000001
124 Cu 1 5.395063 5.395063 0.209874 -0.000000
125 Cu 1 5.394411 5.394411 0.211178 -0.000000
126 O 2 3.229597 3.229597 -0.459194 0.000000
127 Cu 1 5.384551 5.384551 0.230898 0.000000
128 Cu 1 5.393213 5.393213 0.213574 -0.000000
129 Cu 1 5.397601 5.397602 0.204796 -0.000001
130 O 2 3.242237 3.242237 -0.484474 0.000000
131 Cu 1 5.370818 5.370818 0.258364 -0.000000
132 Cu 1 5.372144 5.372144 0.255713 0.000000
133 Cu 1 5.383416 5.383416 0.233168 0.000001
134 O 2 3.225751 3.225752 -0.451503 -0.000000
135 Cu 1 5.397421 5.397422 0.205157 -0.000000
136 Cu 1 5.400615 5.400615 0.198770 -0.000000
137 Cu 1 5.399720 5.399722 0.200558 -0.000001
138 Cu 1 5.399809 5.399808 0.200383 0.000001
139 O 2 3.247731 3.247731 -0.495462 0.000000
140 Cu 1 5.302728 5.302728 0.394543 -0.000000
141 O 2 3.235665 3.235664 -0.471329 0.000001
142 Cu 1 5.393366 5.393365 0.213268 0.000001
143 Cu 1 5.386971 5.386971 0.226058 0.000000
144 Cu 1 5.372959 5.372960 0.254081 -0.000000
145 Cu 1 5.392182 5.392182 0.215637 -0.000000
146 O 2 3.237803 3.237804 -0.475607 -0.000001
147 Cu 1 5.360277 5.360277 0.279447 0.000000
148 O 2 3.231330 3.231331 -0.462661 -0.000001
149 O 2 3.239844 3.239847 -0.479691 -0.000003
150 Cu 1 5.350206 5.350206 0.299588 0.000001
151 Cu 1 5.399294 5.399295 0.201411 -0.000001
152 Cu 1 5.357581 5.357581 0.284838 0.000000
153 O 2 3.225283 3.225283 -0.450566 0.000000
154 Cu 1 5.354330 5.354330 0.291341 0.000000
155 O 2 3.234034 3.234034 -0.468069 -0.000000
156 O 2 3.244300 3.244301 -0.488601 -0.000001
157 Cu 1 5.366713 5.366713 0.266574 -0.000000
158 Cu 1 5.399401 5.399402 0.201197 -0.000001
159 Cu 1 5.381503 5.381504 0.236994 -0.000001
160 Cu 1 5.381782 5.381782 0.236436 0.000000
161 O 2 3.227592 3.227591 -0.455183 0.000002
162 Cu 1 5.380262 5.380262 0.239477 -0.000000
163 Cu 1 5.391728 5.391728 0.216544 -0.000001
164 Cu 1 5.396096 5.396095 0.207810 0.000001
165 O 2 3.239642 3.239642 -0.479284 0.000000
166 Cu 1 5.349454 5.349453 0.301093 0.000002
167 Cu 1 5.399235 5.399235 0.201530 -0.000000
168 Cu 1 5.364070 5.364070 0.271860 0.000001
169 O 2 3.224661 3.224662 -0.449323 -0.000001
170 Cu 1 5.398640 5.398640 0.202720 -0.000000
171 Cu 1 5.398354 5.398354 0.203292 0.000000
172 Cu 1 5.395898 5.395898 0.208204 0.000000
173 Cu 1 5.379406 5.379407 0.241186 -0.000001
174 O 2 3.249973 3.249972 -0.499946 0.000001
175 Cu 1 5.305923 5.305923 0.388154 -0.000000
176 O 2 3.227844 3.227843 -0.455686 0.000001
177 O 2 3.237082 3.237079 -0.474160 0.000003
178 Cu 1 5.332545 5.332544 0.334911 0.000000
179 O 2 3.233925 3.233926 -0.467851 -0.000000
180 O 2 3.248698 3.248695 -0.497392 0.000003
181 Cu 1 5.379023 5.379024 0.241953 -0.000001
182 O 2 3.231007 3.231007 -0.462014 0.000001
183 Cu 1 5.395196 5.395195 0.209609 0.000001
184 Cu 1 5.386485 5.386485 0.227031 -0.000000
185 Cu 1 5.368591 5.368591 0.262818 0.000000
186 Cu 1 5.399291 5.399291 0.201418 -0.000000
187 O 2 3.246501 3.246502 -0.493003 -0.000001
188 O 2 3.243354 3.243354 -0.486708 0.000001
189 Cu 1 5.373075 5.373075 0.253850 -0.000000
190 Cu 1 5.305457 5.305458 0.389085 -0.000000
191 O 2 3.233684 3.233683 -0.467366 0.000001
192 Cu 1 5.371458 5.371457 0.257085 0.000001
193 O 2 3.230420 3.230419 -0.460839 0.000001
194 Cu 1 5.389294 5.389295 0.221411 -0.000002
195 Cu 1 5.389318 5.389317 0.221365 0.000000
196 Cu 1 5.388880 5.388881 0.222239 -0.000001
197 O 2 3.252698 3.252696 -0.505394 0.000002
198 Cu 1 5.393373 5.393374 0.213254 -0.000001
199 Cu 1 5.395010 5.395011 0.209979 -0.000001
200 Cu 1 5.374327 5.374328 0.251345 -0.000000
201 Cu 1 5.402938 5.402939 0.194123 -0.000001
202 O 2 3.241096 3.241096 -0.482192 0.000001
203 Cu 1 5.342208 5.342208 0.315584 0.000000
204 O 2 3.226905 3.226906 -0.453812 -0.000001
205 O 2 3.235760 3.235762 -0.471522 -0.000002
206 Cu 1 5.359707 5.359706 0.280587 0.000001
207 O 2 3.222455 3.222455 -0.444910 -0.000000
208 Cu 1 5.385624 5.385623 0.228753 0.000001
209 Cu 1 5.387261 5.387262 0.225477 -0.000001
210 Cu 1 5.397735 5.397736 0.204529 -0.000001
211 Cu 1 5.368041 5.368042 0.263917 -0.000001
212 Cu 1 5.373697 5.373698 0.252605 -0.000001
213 Cu 1 5.372218 5.372217 0.255565 0.000001
214 O 2 3.246185 3.246184 -0.492369 0.000002
215 O 2 3.235906 3.235906 -0.471812 0.000000
216 O 2 3.249166 3.249165 -0.498331 0.000001
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.699 5.699 -0.000 -0.399
2 O 2 6.000 2.620 2.620 0.000 0.759
3 O 2 6.000 2.629 2.629 0.000 0.743
4 Cu 1 11.000 5.714 5.714 0.000 -0.428
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 -0.000 0.004
9 Cu 1 11.000 5.691 5.691 -0.000 -0.381
10 Cu 1 11.000 5.687 5.687 -0.000 -0.373
11 Cu 1 11.000 5.691 5.691 -0.000 -0.383
12 O 2 6.000 2.621 2.621 0.000 0.759
13 Cu 1 11.000 5.714 5.714 -0.000 -0.427
14 Cu 1 11.000 5.714 5.714 -0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 -0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 -0.000 0.002
21 Cu 1 11.000 5.687 5.687 0.000 -0.375
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.690 5.690 -0.000 -0.381
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.689 5.689 -0.000 -0.377
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.629 2.629 0.000 0.743
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.692 5.692 0.000 -0.383
30 Cu 1 11.000 5.687 5.687 0.000 -0.373
31 Cu 1 11.000 5.690 5.690 0.000 -0.380
32 O 2 6.000 2.620 2.621 -0.000 0.759
33 Cu 1 11.000 5.688 5.688 0.000 -0.377
34 O 2 6.000 2.620 2.620 -0.000 0.759
35 O 2 6.000 2.627 2.627 0.000 0.746
36 Cu 1 11.000 5.714 5.714 0.000 -0.427
37 O 2 6.000 2.628 2.628 -0.000 0.744
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.427
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.498 5.498 0.000 0.004
43 Cu 1 11.000 5.690 5.690 -0.000 -0.380
44 Cu 1 11.000 5.688 5.688 -0.000 -0.377
45 Cu 1 11.000 5.692 5.692 -0.000 -0.383
46 O 2 6.000 2.621 2.621 0.000 0.759
47 Cu 1 11.000 5.699 5.699 -0.000 -0.398
48 O 2 6.000 2.620 2.620 0.000 0.759
49 Cu 1 11.000 5.714 5.714 -0.000 -0.427
50 Cu 1 11.000 5.713 5.713 -0.000 -0.427
51 O 2 6.000 2.735 2.735 0.000 0.530
52 Cu 1 11.000 5.499 5.499 -0.000 0.003
53 Cu 1 11.000 5.690 5.690 0.000 -0.380
54 Cu 1 11.000 5.687 5.687 0.000 -0.375
55 Cu 1 11.000 5.689 5.689 -0.000 -0.378
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.689 5.689 -0.000 -0.377
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.631 2.631 0.000 0.739
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.687 5.687 -0.000 -0.374
65 O 2 6.000 2.620 2.620 -0.000 0.759
66 O 2 6.000 2.627 2.627 -0.000 0.746
67 Cu 1 11.000 5.714 5.714 -0.000 -0.427
68 Cu 1 11.000 5.498 5.498 0.000 0.004
69 Cu 1 11.000 5.690 5.690 -0.000 -0.380
70 Cu 1 11.000 5.686 5.686 0.000 -0.372
71 Cu 1 11.000 5.692 5.692 -0.000 -0.383
72 O 2 6.000 2.621 2.621 -0.000 0.759
73 Cu 1 11.000 5.690 5.690 -0.000 -0.381
74 Cu 1 11.000 5.690 5.690 -0.000 -0.380
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.631 2.631 0.000 0.739
77 Cu 1 11.000 5.696 5.696 -0.000 -0.391
78 O 2 6.000 2.620 2.620 0.000 0.759
79 O 2 6.000 2.626 2.626 0.000 0.748
80 Cu 1 11.000 5.688 5.688 -0.000 -0.376
81 O 2 6.000 2.627 2.627 0.000 0.747
82 Cu 1 11.000 5.692 5.692 -0.000 -0.384
83 Cu 1 11.000 5.693 5.693 -0.000 -0.387
84 O 2 6.000 2.621 2.621 0.000 0.759
85 Cu 1 11.000 5.499 5.499 -0.000 0.003
86 Cu 1 11.000 5.686 5.686 -0.000 -0.372
87 Cu 1 11.000 5.690 5.690 -0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.759
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.714 5.714 -0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 -0.000 -0.428
94 Cu 1 11.000 5.714 5.714 -0.000 -0.427
95 O 2 6.000 2.735 2.735 0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.689 5.689 -0.000 -0.378
102 Cu 1 11.000 5.690 5.690 -0.000 -0.381
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.498 5.498 -0.000 0.004
106 Cu 1 11.000 5.688 5.688 -0.000 -0.377
107 Cu 1 11.000 5.693 5.693 0.000 -0.385
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.648 5.648 -0.000 -0.296
110 Cu 1 11.000 5.669 5.669 0.000 -0.337
111 Cu 1 11.000 5.636 5.636 0.000 -0.273
112 O 2 6.000 2.648 2.648 0.000 0.704
113 Cu 1 11.000 5.659 5.659 -0.000 -0.317
114 Cu 1 11.000 5.684 5.684 -0.000 -0.368
115 Cu 1 11.000 5.678 5.678 0.000 -0.357
116 Cu 1 11.000 5.677 5.677 0.000 -0.355
117 O 2 6.000 2.642 2.642 0.000 0.715
118 Cu 1 11.000 5.580 5.580 -0.000 -0.160
119 O 2 6.000 2.658 2.658 0.000 0.684
120 Cu 1 11.000 5.693 5.693 0.000 -0.386
121 Cu 1 11.000 5.643 5.643 -0.000 -0.287
122 O 2 6.000 2.681 2.681 0.000 0.637
123 Cu 1 11.000 5.646 5.646 -0.000 -0.291
124 Cu 1 11.000 5.671 5.671 -0.000 -0.342
125 Cu 1 11.000 5.677 5.677 -0.000 -0.353
126 O 2 6.000 2.653 2.653 0.000 0.693
127 Cu 1 11.000 5.658 5.658 -0.000 -0.317
128 Cu 1 11.000 5.660 5.660 -0.000 -0.320
129 Cu 1 11.000 5.691 5.691 -0.000 -0.382
130 O 2 6.000 2.649 2.649 0.000 0.703
131 Cu 1 11.000 5.650 5.650 0.000 -0.300
132 Cu 1 11.000 5.661 5.661 -0.000 -0.322
133 Cu 1 11.000 5.662 5.662 0.000 -0.325
134 O 2 6.000 2.648 2.648 -0.000 0.704
135 Cu 1 11.000 5.660 5.660 -0.000 -0.320
136 Cu 1 11.000 5.675 5.675 -0.000 -0.350
137 Cu 1 11.000 5.699 5.699 -0.000 -0.397
138 Cu 1 11.000 5.685 5.685 0.000 -0.370
139 O 2 6.000 2.650 2.650 0.000 0.700
140 Cu 1 11.000 5.551 5.551 -0.000 -0.103
141 O 2 6.000 2.646 2.646 0.000 0.707
142 Cu 1 11.000 5.661 5.661 0.000 -0.321
143 Cu 1 11.000 5.656 5.656 -0.000 -0.313
144 Cu 1 11.000 5.691 5.691 -0.000 -0.382
145 Cu 1 11.000 5.668 5.668 -0.000 -0.337
146 O 2 6.000 2.655 2.655 -0.000 0.690
147 Cu 1 11.000 5.674 5.674 0.000 -0.347
148 O 2 6.000 2.669 2.669 -0.000 0.661
149 O 2 6.000 2.767 2.767 -0.000 0.466
150 Cu 1 11.000 5.636 5.636 0.000 -0.272
151 Cu 1 11.000 5.671 5.671 0.000 -0.341
152 Cu 1 11.000 5.636 5.636 0.000 -0.271
153 O 2 6.000 2.648 2.648 0.000 0.703
154 Cu 1 11.000 5.666 5.666 -0.000 -0.333
155 O 2 6.000 2.652 2.652 -0.000 0.695
156 O 2 6.000 2.746 2.746 -0.000 0.508
157 Cu 1 11.000 5.682 5.682 -0.000 -0.363
158 Cu 1 11.000 5.677 5.677 -0.000 -0.354
159 Cu 1 11.000 5.668 5.668 -0.000 -0.335
160 Cu 1 11.000 5.662 5.662 -0.000 -0.323
161 O 2 6.000 2.648 2.648 0.000 0.703
162 Cu 1 11.000 5.661 5.661 -0.000 -0.322
163 Cu 1 11.000 5.681 5.681 -0.000 -0.363
164 Cu 1 11.000 5.697 5.697 0.000 -0.393
165 O 2 6.000 2.652 2.652 0.000 0.696
166 Cu 1 11.000 5.643 5.643 0.000 -0.286
167 Cu 1 11.000 5.675 5.675 -0.000 -0.350
168 Cu 1 11.000 5.647 5.647 0.000 -0.293
169 O 2 6.000 2.645 2.645 -0.000 0.710
170 Cu 1 11.000 5.666 5.666 0.000 -0.333
171 Cu 1 11.000 5.680 5.680 0.000 -0.360
172 Cu 1 11.000 5.691 5.691 0.000 -0.382
173 Cu 1 11.000 5.669 5.669 -0.000 -0.338
174 O 2 6.000 2.646 2.646 0.000 0.709
175 Cu 1 11.000 5.562 5.562 0.000 -0.124
176 O 2 6.000 2.669 2.669 0.000 0.663
177 O 2 6.000 2.744 2.744 0.000 0.511
178 Cu 1 11.000 5.606 5.606 -0.000 -0.212
179 O 2 6.000 2.638 2.638 -0.000 0.723
180 O 2 6.000 2.751 2.751 0.000 0.498
181 Cu 1 11.000 5.653 5.653 -0.000 -0.305
182 O 2 6.000 2.653 2.653 0.000 0.694
183 Cu 1 11.000 5.658 5.658 -0.000 -0.316
184 Cu 1 11.000 5.653 5.653 -0.000 -0.305
185 Cu 1 11.000 5.666 5.666 0.000 -0.331
186 Cu 1 11.000 5.695 5.695 -0.000 -0.391
187 O 2 6.000 2.661 2.661 -0.000 0.678
188 O 2 6.000 2.739 2.739 0.000 0.522
189 Cu 1 11.000 5.681 5.681 -0.000 -0.362
190 Cu 1 11.000 5.573 5.573 -0.000 -0.145
191 O 2 6.000 2.637 2.637 0.000 0.727
192 Cu 1 11.000 5.657 5.657 0.000 -0.315
193 O 2 6.000 2.648 2.648 0.000 0.704
194 Cu 1 11.000 5.664 5.664 -0.000 -0.328
195 Cu 1 11.000 5.683 5.683 0.000 -0.366
196 Cu 1 11.000 5.675 5.675 -0.000 -0.350
197 O 2 6.000 2.638 2.638 0.000 0.724
198 Cu 1 11.000 5.661 5.661 -0.000 -0.323
199 Cu 1 11.000 5.671 5.671 -0.000 -0.343
200 Cu 1 11.000 5.691 5.691 -0.000 -0.382
201 Cu 1 11.000 5.693 5.693 0.000 -0.385
202 O 2 6.000 2.662 2.662 0.000 0.677
203 Cu 1 11.000 5.644 5.644 -0.000 -0.287
204 O 2 6.000 2.687 2.687 -0.000 0.625
205 O 2 6.000 2.746 2.746 -0.000 0.507
206 Cu 1 11.000 5.647 5.647 -0.000 -0.295
207 O 2 6.000 2.644 2.644 -0.000 0.713
208 Cu 1 11.000 5.653 5.653 -0.000 -0.306
209 Cu 1 11.000 5.662 5.662 -0.000 -0.325
210 Cu 1 11.000 5.682 5.682 -0.000 -0.363
211 Cu 1 11.000 5.652 5.652 -0.000 -0.304
212 Cu 1 11.000 5.661 5.661 -0.000 -0.321
213 Cu 1 11.000 5.655 5.655 -0.000 -0.310
214 O 2 6.000 2.764 2.764 0.000 0.471
215 O 2 6.000 2.753 2.753 0.000 0.495
216 O 2 6.000 2.740 2.740 0.000 0.519
Total Charge 0.028
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.945 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.720
115 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.726
116 2 0.012 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.722
121 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.732
128 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.715
131 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.719
132 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.728
136 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.722
144 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.012 0.012 0.012 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.715
150 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.719
154 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.719
159 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.722
162 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.731
163 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.727
164 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.944 0.944 0.944 0.944 0.944 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.729
173 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.725
175 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.722
183 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.731
184 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.722
190 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.720
192 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.726
196 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.943 0.943 0.943 0.943 0.943 4.717
200 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.724
203 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.715
206 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.945 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.720
115 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.726
116 2 0.012 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.722
121 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.732
128 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.715
131 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.719
132 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.728
136 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.724
137 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.722
144 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.012 0.012 0.012 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.715
150 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.719
154 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.719
159 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.722
162 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.731
163 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.727
164 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.944 0.944 0.944 0.944 0.944 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.729
173 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.725
175 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.722
183 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.731
184 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.944 0.944 0.944 0.944 0.944 4.722
190 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.720
192 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.726
196 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.943 0.943 0.943 0.943 0.943 4.717
200 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.724
203 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.715
206 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.351462689706750
-------- Informations at step = 36 ------------
Optimization Method = BFGS
Total Energy = -8065.3514626897
Real energy change = -0.0015508236
Predicted change in energy = -0.0070115240
Scaling factor = 0.6901230236
Step size = 0.0962804274
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 324.906
Convergence check :
Max. step size = 0.0962804274
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0157597964
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0107642854
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0024207094
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 37
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 9.2 0.03593630 -8065.3061801698 -8.07E+03
2 Broy./Diag. 0.10E+00 11.4 0.00877293 -8066.4633360949 -1.16E+00
3 Broy./Diag. 0.10E+00 11.2 0.02318277 -8065.9632981413 5.00E-01
4 Broy./Diag. 0.10E+00 11.5 0.00194284 -8065.2366275658 7.27E-01
5 Broy./Diag. 0.10E+00 11.6 0.00313068 -8065.2019890729 3.46E-02
6 Broy./Diag. 0.10E+00 11.7 0.00060101 -8065.2358054586 -3.38E-02
7 Broy./Diag. 0.10E+00 11.6 0.00115738 -8065.3379946565 -1.02E-01
8 Broy./Diag. 0.10E+00 11.7 0.00050546 -8065.3934322833 -5.54E-02
9 Broy./Diag. 0.10E+00 11.7 0.00039036 -8065.3666187827 2.68E-02
10 Broy./Diag. 0.10E+00 11.6 0.00037032 -8065.3431680491 2.35E-02
11 Broy./Diag. 0.10E+00 11.8 0.00016565 -8065.3389499319 4.22E-03
12 Broy./Diag. 0.10E+00 12.0 0.00021183 -8065.3403709355 -1.42E-03
13 Broy./Diag. 0.10E+00 11.7 0.00004332 -8065.3492789441 -8.91E-03
14 Broy./Diag. 0.10E+00 12.2 0.00020099 -8065.3493544599 -7.55E-05
15 Broy./Diag. 0.10E+00 11.9 0.00003072 -8065.3459239105 3.43E-03
16 Broy./Diag. 0.10E+00 12.5 0.00008937 -8065.3453221931 6.02E-04
17 Broy./Diag. 0.10E+00 12.2 0.00001013 -8065.3464113130 -1.09E-03
18 Broy./Diag. 0.10E+00 12.4 0.00005587 -8065.3476925987 -1.28E-03
19 Broy./Diag. 0.10E+00 12.1 0.00002045 -8065.3488053081 -1.11E-03
20 Broy./Diag. 0.10E+00 12.0 0.00002728 -8065.3474578802 1.35E-03
21 Broy./Diag. 0.10E+00 12.0 0.00001255 -8065.3467191896 7.39E-04
22 Broy./Diag. 0.10E+00 12.4 0.00000921 -8065.3476365191 -9.17E-04
23 Broy./Diag. 0.10E+00 12.4 0.00001367 -8065.3482179677 -5.81E-04
24 Broy./Diag. 0.10E+00 13.6 0.00000487 -8065.3484066409 -1.89E-04
25 Broy./Diag. 0.10E+00 13.0 0.00000935 -8065.3480081482 3.98E-04
26 Broy./Diag. 0.10E+00 12.2 0.00000172 -8065.3473496657 6.58E-04
27 Broy./Diag. 0.10E+00 12.3 0.00001065 -8065.3473554737 -5.81E-06
28 Broy./Diag. 0.10E+00 12.4 0.00000094 -8065.3475836409 -2.28E-04
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -2015.9997266448 0.0002733552
Core density on regular grids: 2015.9999819654 -0.0000180346
Total charge density on r-space grids: 0.0002553205
Total charge density g-space grids: 0.0002553205
Overlap energy of the core charge distribution: 0.00001354266155
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.64336603549145
Hartree energy: 1542.42522904530961
Exchange-correlation energy: -1375.27877668030987
Dispersion energy: -1.57644110640872
DFT+U energy: 11.32527835751748
Total energy: -8065.34758364092886
Integrated absolute spin density : 0.0003933135
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.384220 5.384220 0.231561 0.000000
2 O 2 3.240076 3.240075 -0.480151 0.000000
3 O 2 3.231776 3.231776 -0.463552 -0.000001
4 Cu 1 5.414603 5.414603 0.170795 -0.000000
5 Cu 1 5.412942 5.412943 0.174115 -0.000000
6 Cu 1 5.412966 5.412967 0.174067 -0.000000
7 O 2 3.241615 3.241614 -0.483230 0.000001
8 Cu 1 5.292269 5.292269 0.415461 0.000000
9 Cu 1 5.386427 5.386425 0.227148 0.000001
10 Cu 1 5.398053 5.398052 0.203895 0.000001
11 Cu 1 5.387309 5.387309 0.225382 0.000000
12 O 2 3.233550 3.233551 -0.467101 -0.000000
13 Cu 1 5.413055 5.413055 0.173890 0.000000
14 Cu 1 5.412684 5.412684 0.174632 -0.000000
15 O 2 3.241682 3.241683 -0.483365 -0.000000
16 Cu 1 5.413569 5.413569 0.172863 0.000000
17 Cu 1 5.412996 5.412996 0.174008 0.000000
18 Cu 1 5.412954 5.412953 0.174093 0.000000
19 O 2 3.241806 3.241807 -0.483614 -0.000001
20 Cu 1 5.293402 5.293402 0.413197 0.000000
21 Cu 1 5.388743 5.388743 0.222514 -0.000000
22 Cu 1 5.386432 5.386432 0.227135 0.000000
23 Cu 1 5.391148 5.391147 0.217705 0.000001
24 O 2 3.232999 3.232999 -0.465998 0.000000
25 Cu 1 5.372862 5.372862 0.254276 -0.000001
26 O 2 3.238729 3.238729 -0.477458 0.000000
27 O 2 3.233793 3.233794 -0.467587 -0.000001
28 Cu 1 5.291766 5.291767 0.416467 -0.000000
29 Cu 1 5.387226 5.387226 0.225548 -0.000000
30 Cu 1 5.399883 5.399883 0.200233 0.000000
31 Cu 1 5.391575 5.391574 0.216851 0.000000
32 O 2 3.232628 3.232628 -0.465255 0.000000
33 Cu 1 5.380459 5.380458 0.239083 0.000000
34 O 2 3.240265 3.240265 -0.480530 -0.000000
35 O 2 3.229419 3.229420 -0.458839 -0.000001
36 Cu 1 5.412840 5.412841 0.174320 -0.000001
37 O 2 3.229248 3.229249 -0.458498 -0.000001
38 Cu 1 5.413770 5.413771 0.172459 -0.000000
39 Cu 1 5.413120 5.413120 0.173759 -0.000000
40 Cu 1 5.413201 5.413201 0.173598 -0.000000
41 O 2 3.241622 3.241622 -0.483244 -0.000000
42 Cu 1 5.291773 5.291774 0.416453 -0.000000
43 Cu 1 5.391804 5.391803 0.216393 0.000001
44 Cu 1 5.396384 5.396383 0.207233 0.000001
45 Cu 1 5.389764 5.389764 0.220472 0.000000
46 O 2 3.231772 3.231772 -0.463544 -0.000000
47 Cu 1 5.384392 5.384392 0.231216 -0.000000
48 O 2 3.240422 3.240421 -0.480844 0.000001
49 Cu 1 5.413269 5.413269 0.173461 0.000000
50 Cu 1 5.411703 5.411702 0.176595 0.000001
51 O 2 3.241717 3.241718 -0.483435 -0.000001
52 Cu 1 5.292657 5.292657 0.414685 0.000000
53 Cu 1 5.386925 5.386925 0.226150 0.000000
54 Cu 1 5.389939 5.389939 0.220123 -0.000000
55 Cu 1 5.390306 5.390305 0.219389 0.000001
56 O 2 3.233046 3.233046 -0.466092 0.000000
57 Cu 1 5.376269 5.376269 0.247461 0.000000
58 O 2 3.239398 3.239397 -0.478795 0.000000
59 O 2 3.235559 3.235560 -0.471119 -0.000001
60 Cu 1 5.414681 5.414682 0.170636 -0.000001
61 Cu 1 5.413927 5.413928 0.172145 -0.000001
62 Cu 1 5.412777 5.412778 0.174445 -0.000001
63 O 2 3.241578 3.241576 -0.483154 0.000002
64 Cu 1 5.384784 5.384783 0.230433 0.000001
65 O 2 3.239775 3.239775 -0.479550 0.000001
66 O 2 3.231396 3.231397 -0.462793 -0.000001
67 Cu 1 5.412824 5.412824 0.174351 -0.000000
68 Cu 1 5.291797 5.291798 0.416405 -0.000000
69 Cu 1 5.389509 5.389507 0.220984 0.000001
70 Cu 1 5.398943 5.398941 0.202116 0.000001
71 Cu 1 5.389379 5.389378 0.221244 0.000001
72 O 2 3.231905 3.231906 -0.463811 -0.000001
73 Cu 1 5.387183 5.387183 0.225635 0.000000
74 Cu 1 5.371696 5.371697 0.256607 -0.000000
75 O 2 3.239271 3.239271 -0.478542 0.000001
76 O 2 3.231320 3.231321 -0.462641 -0.000002
77 Cu 1 5.383370 5.383369 0.233262 0.000001
78 O 2 3.240056 3.240056 -0.480112 -0.000000
79 O 2 3.234138 3.234138 -0.468275 -0.000000
80 Cu 1 5.391663 5.391662 0.216675 0.000001
81 O 2 3.228174 3.228176 -0.456350 -0.000002
82 Cu 1 5.388917 5.388916 0.222167 0.000001
83 Cu 1 5.387883 5.387882 0.224234 0.000001
84 O 2 3.240771 3.240771 -0.481542 0.000000
85 Cu 1 5.292795 5.292794 0.414411 0.000000
86 Cu 1 5.395343 5.395342 0.209315 0.000000
87 Cu 1 5.388109 5.388108 0.223783 0.000001
88 O 2 3.233128 3.233129 -0.466257 -0.000000
89 Cu 1 5.414434 5.414434 0.171132 -0.000000
90 Cu 1 5.412516 5.412516 0.174968 -0.000000
91 Cu 1 5.412417 5.412417 0.175166 0.000000
92 O 2 3.241725 3.241725 -0.483449 -0.000000
93 Cu 1 5.413382 5.413382 0.173235 -0.000000
94 Cu 1 5.412955 5.412955 0.174090 -0.000000
95 O 2 3.241702 3.241702 -0.483403 0.000000
96 Cu 1 5.413936 5.413936 0.172128 -0.000000
97 Cu 1 5.413971 5.413971 0.172058 -0.000000
98 Cu 1 5.412914 5.412914 0.174171 0.000000
99 O 2 3.241593 3.241593 -0.483186 0.000000
100 Cu 1 5.291901 5.291901 0.416197 -0.000000
101 Cu 1 5.391190 5.391190 0.217619 0.000000
102 Cu 1 5.391162 5.391162 0.217676 0.000000
103 O 2 3.233414 3.233414 -0.466828 0.000000
104 Cu 1 5.412841 5.412841 0.174318 -0.000000
105 Cu 1 5.291174 5.291174 0.417652 0.000000
106 Cu 1 5.400231 5.400230 0.199538 0.000001
107 Cu 1 5.389766 5.389766 0.220467 -0.000000
108 O 2 3.233237 3.233238 -0.466475 -0.000001
109 Cu 1 5.359869 5.359870 0.280262 -0.000001
110 Cu 1 5.402304 5.402305 0.195391 -0.000000
111 Cu 1 5.360587 5.360587 0.278826 -0.000000
112 O 2 3.226019 3.226019 -0.452038 0.000001
113 Cu 1 5.390391 5.390390 0.219219 0.000001
114 Cu 1 5.409436 5.409436 0.181128 0.000000
115 Cu 1 5.381881 5.381882 0.236237 -0.000001
116 Cu 1 5.396843 5.396843 0.206314 0.000001
117 O 2 3.247529 3.247530 -0.495059 -0.000001
118 Cu 1 5.317718 5.317717 0.364566 0.000001
119 O 2 3.235714 3.235714 -0.471428 -0.000000
120 Cu 1 5.373707 5.373706 0.252587 0.000002
121 Cu 1 5.343178 5.343176 0.313646 0.000002
122 O 2 3.230708 3.230708 -0.461415 -0.000000
123 Cu 1 5.381275 5.381274 0.237450 0.000001
124 Cu 1 5.395017 5.395017 0.209966 0.000001
125 Cu 1 5.394758 5.394757 0.210484 0.000001
126 O 2 3.229325 3.229326 -0.458652 -0.000001
127 Cu 1 5.384528 5.384529 0.230943 -0.000000
128 Cu 1 5.392711 5.392712 0.214577 -0.000001
129 Cu 1 5.399598 5.399598 0.200803 -0.000000
130 O 2 3.242980 3.242980 -0.485960 0.000000
131 Cu 1 5.369778 5.369778 0.260444 -0.000001
132 Cu 1 5.372025 5.372025 0.255950 0.000001
133 Cu 1 5.384219 5.384220 0.231561 -0.000001
134 O 2 3.224228 3.224229 -0.448457 -0.000001
135 Cu 1 5.398002 5.398001 0.203998 0.000001
136 Cu 1 5.400452 5.400451 0.199096 0.000001
137 Cu 1 5.398360 5.398362 0.203278 -0.000001
138 Cu 1 5.400651 5.400651 0.198697 -0.000000
139 O 2 3.247931 3.247932 -0.495863 -0.000000
140 Cu 1 5.302615 5.302616 0.394769 -0.000001
141 O 2 3.235578 3.235580 -0.471159 -0.000002
142 Cu 1 5.392469 5.392470 0.215061 -0.000000
143 Cu 1 5.387480 5.387479 0.225040 0.000001
144 Cu 1 5.373283 5.373282 0.253436 0.000001
145 Cu 1 5.391328 5.391328 0.217343 0.000000
146 O 2 3.236567 3.236567 -0.473135 0.000000
147 Cu 1 5.362082 5.362081 0.275837 0.000001
148 O 2 3.231653 3.231652 -0.463306 0.000001
149 O 2 3.239460 3.239457 -0.478917 0.000003
150 Cu 1 5.351653 5.351653 0.296694 -0.000000
151 Cu 1 5.399034 5.399034 0.201932 0.000000
152 Cu 1 5.356892 5.356893 0.286215 -0.000000
153 O 2 3.224875 3.224874 -0.449749 0.000000
154 Cu 1 5.357898 5.357897 0.284205 0.000001
155 O 2 3.234197 3.234199 -0.468396 -0.000001
156 O 2 3.244729 3.244734 -0.489463 -0.000004
157 Cu 1 5.365394 5.365393 0.269212 0.000001
158 Cu 1 5.399613 5.399612 0.200775 0.000000
159 Cu 1 5.380567 5.380567 0.238866 0.000000
160 Cu 1 5.382717 5.382717 0.234566 0.000001
161 O 2 3.226456 3.226457 -0.452914 -0.000001
162 Cu 1 5.379620 5.379621 0.240759 -0.000001
163 Cu 1 5.393018 5.393018 0.213964 -0.000000
164 Cu 1 5.396360 5.396359 0.207281 0.000000
165 O 2 3.239206 3.239206 -0.478413 0.000000
166 Cu 1 5.348694 5.348696 0.302610 -0.000001
167 Cu 1 5.400677 5.400677 0.198647 0.000000
168 Cu 1 5.362684 5.362684 0.274632 -0.000000
169 O 2 3.225288 3.225289 -0.450577 -0.000000
170 Cu 1 5.397738 5.397738 0.204525 0.000000
171 Cu 1 5.397985 5.397985 0.204030 0.000001
172 Cu 1 5.395829 5.395829 0.208342 0.000000
173 Cu 1 5.378558 5.378560 0.242882 -0.000001
174 O 2 3.250402 3.250403 -0.500805 -0.000001
175 Cu 1 5.306409 5.306408 0.387183 0.000001
176 O 2 3.228728 3.228730 -0.457458 -0.000002
177 O 2 3.236829 3.236827 -0.473656 0.000002
178 Cu 1 5.334039 5.334039 0.331923 0.000000
179 O 2 3.234116 3.234118 -0.468234 -0.000001
180 O 2 3.248326 3.248325 -0.496652 0.000001
181 Cu 1 5.380256 5.380256 0.239488 0.000000
182 O 2 3.230359 3.230360 -0.460719 -0.000000
183 Cu 1 5.394911 5.394911 0.210178 -0.000000
184 Cu 1 5.386848 5.386847 0.226305 0.000001
185 Cu 1 5.367672 5.367672 0.264656 -0.000000
186 Cu 1 5.397795 5.397795 0.204410 -0.000000
187 O 2 3.246695 3.246695 -0.493390 -0.000000
188 O 2 3.242635 3.242637 -0.485272 -0.000002
189 Cu 1 5.372566 5.372565 0.254869 0.000000
190 Cu 1 5.305542 5.305540 0.388918 0.000002
191 O 2 3.234248 3.234249 -0.468496 -0.000001
192 Cu 1 5.371699 5.371699 0.256602 -0.000000
193 O 2 3.228983 3.228985 -0.457967 -0.000002
194 Cu 1 5.387730 5.387730 0.224540 -0.000000
195 Cu 1 5.388767 5.388767 0.222466 0.000000
196 Cu 1 5.387222 5.387222 0.225556 -0.000001
197 O 2 3.251470 3.251471 -0.502941 -0.000000
198 Cu 1 5.392735 5.392734 0.214531 0.000001
199 Cu 1 5.394351 5.394352 0.211297 -0.000000
200 Cu 1 5.375140 5.375140 0.249720 0.000000
201 Cu 1 5.401919 5.401919 0.196162 -0.000000
202 O 2 3.241553 3.241553 -0.483106 0.000000
203 Cu 1 5.345768 5.345768 0.308464 0.000000
204 O 2 3.227479 3.227480 -0.454959 -0.000001
205 O 2 3.235309 3.235311 -0.470620 -0.000003
206 Cu 1 5.360622 5.360622 0.278757 -0.000000
207 O 2 3.222455 3.222456 -0.444912 -0.000001
208 Cu 1 5.387081 5.387081 0.225837 0.000000
209 Cu 1 5.386876 5.386875 0.226249 0.000000
210 Cu 1 5.397965 5.397964 0.204071 0.000001
211 Cu 1 5.365648 5.365647 0.268705 0.000001
212 Cu 1 5.373437 5.373436 0.253127 0.000001
213 Cu 1 5.371002 5.371002 0.257996 -0.000000
214 O 2 3.246545 3.246545 -0.493090 -0.000000
215 O 2 3.236662 3.236662 -0.473324 -0.000001
216 O 2 3.248948 3.248948 -0.497897 0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.699 5.699 0.000 -0.397
2 O 2 6.000 2.620 2.620 0.000 0.759
3 O 2 6.000 2.628 2.628 -0.000 0.744
4 Cu 1 11.000 5.714 5.714 0.000 -0.429
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.003
9 Cu 1 11.000 5.690 5.690 0.000 -0.381
10 Cu 1 11.000 5.686 5.686 0.000 -0.373
11 Cu 1 11.000 5.691 5.691 0.000 -0.383
12 O 2 6.000 2.621 2.621 -0.000 0.759
13 Cu 1 11.000 5.714 5.714 0.000 -0.427
14 Cu 1 11.000 5.714 5.714 0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 -0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.687 5.687 0.000 -0.374
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.690 5.690 0.000 -0.381
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.689 5.689 -0.000 -0.378
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.628 2.628 -0.000 0.744
28 Cu 1 11.000 5.498 5.498 -0.000 0.004
29 Cu 1 11.000 5.692 5.692 0.000 -0.383
30 Cu 1 11.000 5.686 5.686 0.000 -0.373
31 Cu 1 11.000 5.690 5.690 0.000 -0.380
32 O 2 6.000 2.620 2.620 -0.000 0.759
33 Cu 1 11.000 5.689 5.689 0.000 -0.377
34 O 2 6.000 2.620 2.620 -0.000 0.759
35 O 2 6.000 2.627 2.627 -0.000 0.746
36 Cu 1 11.000 5.714 5.714 -0.000 -0.427
37 O 2 6.000 2.628 2.628 -0.000 0.744
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.427
41 O 2 6.000 2.735 2.735 0.000 0.530
42 Cu 1 11.000 5.498 5.498 -0.000 0.004
43 Cu 1 11.000 5.690 5.690 0.000 -0.380
44 Cu 1 11.000 5.688 5.688 0.000 -0.376
45 Cu 1 11.000 5.692 5.692 0.000 -0.383
46 O 2 6.000 2.621 2.621 -0.000 0.759
47 Cu 1 11.000 5.698 5.698 0.000 -0.396
48 O 2 6.000 2.620 2.620 0.000 0.759
49 Cu 1 11.000 5.714 5.714 0.000 -0.428
50 Cu 1 11.000 5.713 5.713 0.000 -0.427
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.499 5.499 0.000 0.003
53 Cu 1 11.000 5.690 5.690 0.000 -0.379
54 Cu 1 11.000 5.688 5.688 0.000 -0.375
55 Cu 1 11.000 5.689 5.689 0.000 -0.378
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.690 5.690 0.000 -0.380
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.630 2.630 -0.000 0.740
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.530
64 Cu 1 11.000 5.689 5.689 0.000 -0.377
65 O 2 6.000 2.620 2.620 0.000 0.759
66 O 2 6.000 2.627 2.627 -0.000 0.746
67 Cu 1 11.000 5.714 5.714 0.000 -0.427
68 Cu 1 11.000 5.498 5.498 -0.000 0.004
69 Cu 1 11.000 5.690 5.690 0.000 -0.380
70 Cu 1 11.000 5.686 5.686 0.000 -0.372
71 Cu 1 11.000 5.691 5.691 0.000 -0.383
72 O 2 6.000 2.621 2.621 -0.000 0.759
73 Cu 1 11.000 5.690 5.690 0.000 -0.381
74 Cu 1 11.000 5.690 5.690 0.000 -0.380
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.630 2.630 -0.000 0.740
77 Cu 1 11.000 5.695 5.695 0.000 -0.391
78 O 2 6.000 2.620 2.620 -0.000 0.759
79 O 2 6.000 2.626 2.626 -0.000 0.747
80 Cu 1 11.000 5.688 5.688 0.000 -0.376
81 O 2 6.000 2.626 2.626 -0.000 0.747
82 Cu 1 11.000 5.692 5.692 0.000 -0.383
83 Cu 1 11.000 5.694 5.694 0.000 -0.388
84 O 2 6.000 2.621 2.621 0.000 0.759
85 Cu 1 11.000 5.499 5.499 0.000 0.003
86 Cu 1 11.000 5.686 5.686 0.000 -0.371
87 Cu 1 11.000 5.690 5.690 0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.714 5.714 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.714 5.714 0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.498 5.498 -0.000 0.003
101 Cu 1 11.000 5.689 5.689 0.000 -0.378
102 Cu 1 11.000 5.690 5.690 0.000 -0.381
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.498 5.498 0.000 0.004
106 Cu 1 11.000 5.688 5.688 0.000 -0.376
107 Cu 1 11.000 5.693 5.693 0.000 -0.385
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.652 5.652 -0.000 -0.303
110 Cu 1 11.000 5.669 5.669 0.000 -0.338
111 Cu 1 11.000 5.635 5.635 0.000 -0.270
112 O 2 6.000 2.649 2.649 0.000 0.703
113 Cu 1 11.000 5.658 5.658 0.000 -0.316
114 Cu 1 11.000 5.685 5.685 0.000 -0.370
115 Cu 1 11.000 5.679 5.679 -0.000 -0.359
116 Cu 1 11.000 5.677 5.677 0.000 -0.354
117 O 2 6.000 2.644 2.644 -0.000 0.713
118 Cu 1 11.000 5.580 5.580 0.000 -0.159
119 O 2 6.000 2.658 2.658 -0.000 0.683
120 Cu 1 11.000 5.691 5.691 0.000 -0.382
121 Cu 1 11.000 5.646 5.646 0.000 -0.292
122 O 2 6.000 2.681 2.681 0.000 0.637
123 Cu 1 11.000 5.646 5.646 0.000 -0.291
124 Cu 1 11.000 5.671 5.671 0.000 -0.343
125 Cu 1 11.000 5.677 5.677 0.000 -0.354
126 O 2 6.000 2.653 2.653 -0.000 0.695
127 Cu 1 11.000 5.659 5.659 0.000 -0.317
128 Cu 1 11.000 5.658 5.658 0.000 -0.317
129 Cu 1 11.000 5.695 5.695 -0.000 -0.390
130 O 2 6.000 2.653 2.653 0.000 0.695
131 Cu 1 11.000 5.648 5.648 0.000 -0.297
132 Cu 1 11.000 5.661 5.661 0.000 -0.322
133 Cu 1 11.000 5.663 5.663 -0.000 -0.327
134 O 2 6.000 2.645 2.645 -0.000 0.711
135 Cu 1 11.000 5.660 5.660 0.000 -0.320
136 Cu 1 11.000 5.675 5.675 0.000 -0.351
137 Cu 1 11.000 5.695 5.695 0.000 -0.390
138 Cu 1 11.000 5.686 5.686 -0.000 -0.373
139 O 2 6.000 2.652 2.652 -0.000 0.696
140 Cu 1 11.000 5.550 5.550 -0.000 -0.099
141 O 2 6.000 2.644 2.644 -0.000 0.713
142 Cu 1 11.000 5.659 5.659 0.000 -0.318
143 Cu 1 11.000 5.656 5.656 0.000 -0.312
144 Cu 1 11.000 5.690 5.690 0.000 -0.381
145 Cu 1 11.000 5.667 5.667 0.000 -0.335
146 O 2 6.000 2.654 2.654 -0.000 0.691
147 Cu 1 11.000 5.678 5.678 0.000 -0.355
148 O 2 6.000 2.670 2.670 0.000 0.660
149 O 2 6.000 2.765 2.765 0.000 0.471
150 Cu 1 11.000 5.639 5.639 0.000 -0.279
151 Cu 1 11.000 5.670 5.670 0.000 -0.339
152 Cu 1 11.000 5.636 5.636 0.000 -0.271
153 O 2 6.000 2.648 2.648 -0.000 0.705
154 Cu 1 11.000 5.675 5.675 0.000 -0.350
155 O 2 6.000 2.652 2.652 -0.000 0.697
156 O 2 6.000 2.746 2.746 -0.000 0.508
157 Cu 1 11.000 5.680 5.680 0.000 -0.360
158 Cu 1 11.000 5.677 5.677 0.000 -0.354
159 Cu 1 11.000 5.665 5.665 0.000 -0.331
160 Cu 1 11.000 5.662 5.662 0.000 -0.325
161 O 2 6.000 2.646 2.646 -0.000 0.708
162 Cu 1 11.000 5.661 5.661 0.000 -0.321
163 Cu 1 11.000 5.684 5.684 -0.000 -0.367
164 Cu 1 11.000 5.696 5.696 -0.000 -0.392
165 O 2 6.000 2.653 2.653 0.000 0.693
166 Cu 1 11.000 5.642 5.642 -0.000 -0.284
167 Cu 1 11.000 5.677 5.677 0.000 -0.355
168 Cu 1 11.000 5.645 5.645 0.000 -0.290
169 O 2 6.000 2.647 2.647 -0.000 0.706
170 Cu 1 11.000 5.665 5.665 0.000 -0.330
171 Cu 1 11.000 5.680 5.680 0.000 -0.360
172 Cu 1 11.000 5.690 5.690 0.000 -0.379
173 Cu 1 11.000 5.669 5.669 0.000 -0.338
174 O 2 6.000 2.648 2.648 -0.000 0.704
175 Cu 1 11.000 5.561 5.561 0.000 -0.122
176 O 2 6.000 2.671 2.671 -0.000 0.657
177 O 2 6.000 2.743 2.743 0.000 0.515
178 Cu 1 11.000 5.610 5.610 0.000 -0.220
179 O 2 6.000 2.639 2.639 -0.000 0.722
180 O 2 6.000 2.747 2.747 0.000 0.505
181 Cu 1 11.000 5.654 5.654 0.000 -0.307
182 O 2 6.000 2.651 2.651 -0.000 0.697
183 Cu 1 11.000 5.658 5.658 0.000 -0.315
184 Cu 1 11.000 5.653 5.653 0.000 -0.307
185 Cu 1 11.000 5.665 5.665 0.000 -0.330
186 Cu 1 11.000 5.693 5.693 -0.000 -0.385
187 O 2 6.000 2.664 2.664 -0.000 0.673
188 O 2 6.000 2.735 2.735 -0.000 0.530
189 Cu 1 11.000 5.681 5.681 0.000 -0.361
190 Cu 1 11.000 5.570 5.570 0.000 -0.141
191 O 2 6.000 2.637 2.637 -0.000 0.726
192 Cu 1 11.000 5.659 5.659 0.000 -0.318
193 O 2 6.000 2.645 2.645 -0.000 0.710
194 Cu 1 11.000 5.661 5.661 0.000 -0.323
195 Cu 1 11.000 5.682 5.682 0.000 -0.363
196 Cu 1 11.000 5.672 5.672 0.000 -0.344
197 O 2 6.000 2.637 2.637 -0.000 0.727
198 Cu 1 11.000 5.661 5.661 0.000 -0.323
199 Cu 1 11.000 5.670 5.670 0.000 -0.340
200 Cu 1 11.000 5.694 5.694 0.000 -0.387
201 Cu 1 11.000 5.691 5.691 0.000 -0.383
202 O 2 6.000 2.666 2.666 0.000 0.668
203 Cu 1 11.000 5.650 5.650 0.000 -0.299
204 O 2 6.000 2.687 2.687 -0.000 0.625
205 O 2 6.000 2.746 2.746 -0.000 0.508
206 Cu 1 11.000 5.651 5.651 -0.000 -0.301
207 O 2 6.000 2.644 2.644 -0.000 0.713
208 Cu 1 11.000 5.653 5.653 0.000 -0.307
209 Cu 1 11.000 5.662 5.662 -0.000 -0.324
210 Cu 1 11.000 5.680 5.680 0.000 -0.359
211 Cu 1 11.000 5.649 5.649 0.000 -0.299
212 Cu 1 11.000 5.660 5.660 0.000 -0.320
213 Cu 1 11.000 5.654 5.654 0.000 -0.308
214 O 2 6.000 2.762 2.762 -0.000 0.476
215 O 2 6.000 2.755 2.755 -0.000 0.490
216 O 2 6.000 2.738 2.738 -0.000 0.525
Total Charge 0.028
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.944 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.714
109 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.722
121 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.732
128 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.715
131 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.719
132 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.728
136 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.722
144 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.715
150 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.718
154 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.719
159 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.944 0.944 0.944 0.944 0.944 4.722
162 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.731
163 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.727
164 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.721
167 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.944 0.944 0.944 0.944 0.944 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.729
173 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.731
184 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.719
192 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.946 0.946 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.725
196 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.729
199 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.943 0.943 0.943 0.943 0.943 4.717
200 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.724
203 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.944 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.714
109 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.722
121 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.732
128 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.715
131 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.719
132 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.728
136 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.725
137 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.722
144 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.715
150 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.718
154 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.719
159 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.721
160 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.944 0.944 0.944 0.944 0.944 4.722
162 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.731
163 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.945 0.945 0.945 0.945 0.945 4.727
164 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.721
167 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.944 0.944 0.944 0.944 0.944 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.729
173 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.726
175 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.724
178 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.731
184 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.944 0.944 0.944 0.944 0.944 4.718
185 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.719
192 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.946 0.946 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.725
196 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.729
199 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.943 0.943 0.943 0.943 0.943 4.717
200 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.724
203 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.347566498707238
-------- Informations at step = 37 ------------
Optimization Method = BFGS
Total Energy = -8065.3475664987
Real energy change = 0.0038961910
Predicted change in energy = -0.0032173277
Scaling factor = 0.6901230236
Step size = 0.0449359578
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 354.107
Convergence check :
Max. step size = 0.0449359578
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0100159219
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0110831554
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0020876762
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 38
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 9.1 0.02677004 -8065.3051243328 -8.07E+03
2 Broy./Diag. 0.10E+00 11.8 0.00469772 -8063.9754348881 1.33E+00
3 Broy./Diag. 0.10E+00 11.5 0.01688266 -8064.5864693046 -6.11E-01
4 Broy./Diag. 0.10E+00 11.3 0.00210503 -8065.4410447935 -8.55E-01
5 Broy./Diag. 0.10E+00 11.6 0.00288878 -8065.4569310312 -1.59E-02
6 Broy./Diag. 0.10E+00 11.6 0.00081174 -8065.4719595468 -1.50E-02
7 Broy./Diag. 0.10E+00 11.8 0.00103935 -8065.3649872867 1.07E-01
8 Broy./Diag. 0.10E+00 11.8 0.00055236 -8065.3042383508 6.07E-02
9 Broy./Diag. 0.10E+00 11.6 0.00039979 -8065.3253431837 -2.11E-02
10 Broy./Diag. 0.10E+00 12.5 0.00037418 -8065.3494497610 -2.41E-02
11 Broy./Diag. 0.10E+00 11.9 0.00012560 -8065.3621509866 -1.27E-02
12 Broy./Diag. 0.10E+00 11.7 0.00016411 -8065.3647937786 -2.64E-03
13 Broy./Diag. 0.10E+00 11.7 0.00003410 -8065.3577356819 7.06E-03
14 Broy./Diag. 0.10E+00 11.8 0.00014070 -8065.3567074354 1.03E-03
15 Broy./Diag. 0.10E+00 11.9 0.00001547 -8065.3573794693 -6.72E-04
16 Broy./Diag. 0.10E+00 11.7 0.00007325 -8065.3567977286 5.82E-04
17 Broy./Diag. 0.10E+00 11.7 0.00000850 -8065.3559071710 8.91E-04
18 Broy./Diag. 0.10E+00 12.5 0.00003856 -8065.3561192430 -2.12E-04
19 Broy./Diag. 0.10E+00 11.9 0.00001832 -8065.3568825909 -7.63E-04
20 Broy./Diag. 0.10E+00 13.0 0.00002220 -8065.3579724534 -1.09E-03
21 Broy./Diag. 0.10E+00 12.2 0.00001266 -8065.3581678117 -1.95E-04
22 Broy./Diag. 0.10E+00 11.9 0.00000792 -8065.3567878914 1.38E-03
23 Broy./Diag. 0.10E+00 12.2 0.00001261 -8065.3561142129 6.74E-04
24 Broy./Diag. 0.10E+00 12.4 0.00000343 -8065.3562352569 -1.21E-04
25 Broy./Diag. 0.10E+00 12.3 0.00000993 -8065.3568258141 -5.91E-04
26 Broy./Diag. 0.10E+00 12.3 0.00000196 -8065.3575803359 -7.55E-04
27 Broy./Diag. 0.10E+00 12.4 0.00000615 -8065.3575288666 5.15E-05
28 Broy./Diag. 0.10E+00 12.5 0.00000191 -8065.3572051031 3.24E-04
29 Broy./Diag. 0.10E+00 12.2 0.00000288 -8065.3569714513 2.34E-04
30 Broy./Diag. 0.10E+00 13.7 0.00000158 -8065.3568197989 1.52E-04
31 Broy./Diag. 0.10E+00 12.8 0.00000153 -8065.3570358454 -2.16E-04
32 Broy./Diag. 0.10E+00 12.8 0.00000146 -8065.3572226913 -1.87E-04
33 Broy./Diag. 0.10E+00 13.0 0.00000101 -8065.3572479931 -2.53E-05
34 Broy./Diag. 0.10E+00 12.8 0.00000106 -8065.3572149668 3.30E-05
35 Broy./Diag. 0.10E+00 12.7 0.00000052 -8065.3571517508 6.32E-05
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -2015.9997264401 0.0002735599
Core density on regular grids: 2015.9999819782 -0.0000180218
Total charge density on r-space grids: 0.0002555381
Total charge density g-space grids: 0.0002555381
Overlap energy of the core charge distribution: 0.00001342994818
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.61689110933366
Hartree energy: 1542.43590994939132
Exchange-correlation energy: -1375.27063715215240
Dispersion energy: -1.57619466362545
DFT+U energy: 11.32311841149576
Total energy: -8065.35715175079895
Integrated absolute spin density : 0.0001156410
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.383436 5.383436 0.233127 -0.000000
2 O 2 3.239870 3.239870 -0.479740 0.000000
3 O 2 3.231488 3.231488 -0.462975 0.000000
4 Cu 1 5.414645 5.414645 0.170710 -0.000000
5 Cu 1 5.412984 5.412985 0.174031 -0.000000
6 Cu 1 5.413037 5.413037 0.173927 -0.000000
7 O 2 3.241624 3.241624 -0.483248 0.000000
8 Cu 1 5.292361 5.292361 0.415279 0.000000
9 Cu 1 5.386342 5.386342 0.227316 0.000000
10 Cu 1 5.397763 5.397763 0.204475 0.000000
11 Cu 1 5.386855 5.386855 0.226289 0.000000
12 O 2 3.233675 3.233676 -0.467351 -0.000000
13 Cu 1 5.412981 5.412981 0.174037 -0.000000
14 Cu 1 5.412621 5.412621 0.174758 -0.000000
15 O 2 3.241681 3.241681 -0.483362 0.000000
16 Cu 1 5.413497 5.413497 0.173005 -0.000000
17 Cu 1 5.412859 5.412859 0.174282 -0.000000
18 Cu 1 5.412842 5.412842 0.174315 -0.000000
19 O 2 3.241820 3.241820 -0.483640 0.000000
20 Cu 1 5.293404 5.293404 0.413191 0.000000
21 Cu 1 5.388561 5.388561 0.222877 -0.000000
22 Cu 1 5.386340 5.386340 0.227319 0.000000
23 Cu 1 5.391274 5.391274 0.217451 -0.000000
24 O 2 3.233047 3.233047 -0.466095 0.000000
25 Cu 1 5.373640 5.373640 0.252719 -0.000000
26 O 2 3.238854 3.238854 -0.477707 -0.000000
27 O 2 3.233609 3.233609 -0.467218 -0.000000
28 Cu 1 5.291796 5.291796 0.416407 -0.000000
29 Cu 1 5.387501 5.387501 0.224998 -0.000000
30 Cu 1 5.399680 5.399680 0.200639 0.000000
31 Cu 1 5.391395 5.391396 0.217209 -0.000000
32 O 2 3.232631 3.232631 -0.465261 0.000000
33 Cu 1 5.380990 5.380990 0.238020 0.000000
34 O 2 3.240367 3.240367 -0.480734 -0.000000
35 O 2 3.229115 3.229115 -0.458231 -0.000000
36 Cu 1 5.412796 5.412796 0.174407 -0.000000
37 O 2 3.229283 3.229283 -0.458565 -0.000000
38 Cu 1 5.413852 5.413852 0.172296 -0.000000
39 Cu 1 5.413149 5.413149 0.173701 0.000000
40 Cu 1 5.413178 5.413178 0.173644 -0.000000
41 O 2 3.241598 3.241598 -0.483196 0.000000
42 Cu 1 5.291756 5.291756 0.416487 -0.000000
43 Cu 1 5.392112 5.392112 0.215775 0.000000
44 Cu 1 5.396171 5.396171 0.207658 0.000000
45 Cu 1 5.389860 5.389860 0.220280 -0.000000
46 O 2 3.231754 3.231754 -0.463508 0.000000
47 Cu 1 5.383109 5.383110 0.233781 -0.000000
48 O 2 3.240174 3.240174 -0.480348 0.000000
49 Cu 1 5.413178 5.413178 0.173644 -0.000000
50 Cu 1 5.411691 5.411691 0.176618 0.000000
51 O 2 3.241725 3.241725 -0.483449 0.000000
52 Cu 1 5.292703 5.292703 0.414594 -0.000000
53 Cu 1 5.386122 5.386122 0.227756 -0.000000
54 Cu 1 5.389548 5.389548 0.220904 0.000000
55 Cu 1 5.389783 5.389783 0.220435 0.000000
56 O 2 3.233319 3.233319 -0.466638 0.000000
57 Cu 1 5.377395 5.377395 0.245210 -0.000000
58 O 2 3.239638 3.239638 -0.479277 0.000000
59 O 2 3.235131 3.235131 -0.470262 -0.000000
60 Cu 1 5.414546 5.414546 0.170909 -0.000000
61 Cu 1 5.413881 5.413881 0.172239 0.000000
62 Cu 1 5.412746 5.412745 0.174509 0.000000
63 O 2 3.241611 3.241611 -0.483222 -0.000000
64 Cu 1 5.386513 5.386513 0.226975 0.000000
65 O 2 3.239943 3.239943 -0.479886 0.000000
66 O 2 3.231179 3.231179 -0.462358 0.000000
67 Cu 1 5.412863 5.412863 0.174275 -0.000000
68 Cu 1 5.291784 5.291783 0.416433 0.000000
69 Cu 1 5.389927 5.389926 0.220147 0.000000
70 Cu 1 5.398694 5.398693 0.202613 0.000000
71 Cu 1 5.389489 5.389489 0.221021 -0.000000
72 O 2 3.231996 3.231996 -0.463992 0.000000
73 Cu 1 5.387920 5.387919 0.224161 0.000000
74 Cu 1 5.371939 5.371940 0.256121 -0.000000
75 O 2 3.239350 3.239350 -0.478700 0.000000
76 O 2 3.230812 3.230812 -0.461625 -0.000000
77 Cu 1 5.382709 5.382709 0.234583 0.000000
78 O 2 3.240095 3.240095 -0.480191 -0.000000
79 O 2 3.234154 3.234154 -0.468307 -0.000000
80 Cu 1 5.391837 5.391837 0.216326 -0.000000
81 O 2 3.228201 3.228201 -0.456402 -0.000000
82 Cu 1 5.389089 5.389089 0.221822 0.000000
83 Cu 1 5.387634 5.387633 0.224733 0.000000
84 O 2 3.240686 3.240686 -0.481372 -0.000000
85 Cu 1 5.292757 5.292757 0.414485 0.000000
86 Cu 1 5.395257 5.395257 0.209487 0.000000
87 Cu 1 5.388309 5.388308 0.223383 0.000000
88 O 2 3.233075 3.233075 -0.466150 -0.000000
89 Cu 1 5.414368 5.414368 0.171264 -0.000000
90 Cu 1 5.412566 5.412566 0.174868 0.000000
91 Cu 1 5.412438 5.412438 0.175123 -0.000000
92 O 2 3.241717 3.241717 -0.483434 0.000000
93 Cu 1 5.413386 5.413386 0.173228 0.000000
94 Cu 1 5.412891 5.412891 0.174218 0.000000
95 O 2 3.241708 3.241708 -0.483416 -0.000001
96 Cu 1 5.414010 5.414010 0.171980 0.000000
97 Cu 1 5.413915 5.413915 0.172169 0.000000
98 Cu 1 5.412956 5.412956 0.174088 0.000000
99 O 2 3.241576 3.241576 -0.483152 -0.000000
100 Cu 1 5.291945 5.291945 0.416111 0.000000
101 Cu 1 5.391187 5.391187 0.217626 -0.000000
102 Cu 1 5.390820 5.390820 0.218360 -0.000000
103 O 2 3.233404 3.233403 -0.466807 0.000000
104 Cu 1 5.412788 5.412789 0.174423 -0.000000
105 Cu 1 5.291106 5.291106 0.417788 0.000000
106 Cu 1 5.401075 5.401074 0.197851 0.000000
107 Cu 1 5.389867 5.389867 0.220265 -0.000000
108 O 2 3.233084 3.233084 -0.466167 -0.000000
109 Cu 1 5.361254 5.361254 0.277492 -0.000000
110 Cu 1 5.401521 5.401521 0.196958 0.000000
111 Cu 1 5.360048 5.360048 0.279904 0.000000
112 O 2 3.227063 3.227063 -0.454125 0.000000
113 Cu 1 5.389812 5.389812 0.220376 0.000000
114 Cu 1 5.410094 5.410094 0.179813 0.000000
115 Cu 1 5.382076 5.382076 0.235847 0.000000
116 Cu 1 5.398485 5.398485 0.203031 0.000000
117 O 2 3.246853 3.246853 -0.493705 -0.000000
118 Cu 1 5.317322 5.317322 0.365356 0.000000
119 O 2 3.236016 3.236016 -0.472031 -0.000000
120 Cu 1 5.371085 5.371085 0.257830 -0.000000
121 Cu 1 5.341957 5.341956 0.316087 0.000000
122 O 2 3.230914 3.230914 -0.461828 -0.000000
123 Cu 1 5.382213 5.382213 0.235575 0.000000
124 Cu 1 5.393953 5.393953 0.212093 0.000000
125 Cu 1 5.395171 5.395170 0.209659 0.000000
126 O 2 3.229005 3.229005 -0.458010 0.000000
127 Cu 1 5.384439 5.384439 0.231122 -0.000000
128 Cu 1 5.394338 5.394338 0.211324 0.000000
129 Cu 1 5.401825 5.401825 0.196351 0.000000
130 O 2 3.245014 3.245014 -0.490028 -0.000000
131 Cu 1 5.366936 5.366936 0.266128 -0.000000
132 Cu 1 5.372148 5.372148 0.255704 0.000000
133 Cu 1 5.383954 5.383954 0.232093 0.000000
134 O 2 3.223155 3.223155 -0.446310 -0.000000
135 Cu 1 5.398785 5.398785 0.202430 0.000000
136 Cu 1 5.401539 5.401539 0.196923 0.000000
137 Cu 1 5.394829 5.394829 0.210341 0.000000
138 Cu 1 5.403334 5.403334 0.193332 -0.000000
139 O 2 3.248834 3.248834 -0.497667 0.000000
140 Cu 1 5.302877 5.302877 0.394246 -0.000000
141 O 2 3.235267 3.235267 -0.470533 0.000000
142 Cu 1 5.392132 5.392131 0.215737 0.000000
143 Cu 1 5.390140 5.390140 0.219720 0.000000
144 Cu 1 5.372343 5.372343 0.255314 0.000000
145 Cu 1 5.393386 5.393386 0.213229 -0.000000
146 O 2 3.236690 3.236690 -0.473379 -0.000000
147 Cu 1 5.363600 5.363599 0.272801 0.000000
148 O 2 3.232696 3.232696 -0.465392 -0.000000
149 O 2 3.238861 3.238861 -0.477721 -0.000000
150 Cu 1 5.355203 5.355203 0.289593 -0.000000
151 Cu 1 5.396873 5.396873 0.206254 -0.000000
152 Cu 1 5.357274 5.357274 0.285452 0.000000
153 O 2 3.224864 3.224865 -0.449729 -0.000000
154 Cu 1 5.354498 5.354498 0.291004 0.000001
155 O 2 3.234459 3.234459 -0.468918 -0.000000
156 O 2 3.245615 3.245615 -0.491230 -0.000000
157 Cu 1 5.362540 5.362540 0.274919 0.000000
158 Cu 1 5.398437 5.398437 0.203126 0.000000
159 Cu 1 5.379608 5.379608 0.240785 0.000000
160 Cu 1 5.385153 5.385153 0.229694 -0.000000
161 O 2 3.225076 3.225075 -0.450151 0.000000
162 Cu 1 5.379251 5.379251 0.241498 -0.000000
163 Cu 1 5.395401 5.395401 0.209198 -0.000000
164 Cu 1 5.397400 5.397400 0.205200 -0.000000
165 O 2 3.240337 3.240337 -0.480673 -0.000000
166 Cu 1 5.348702 5.348702 0.302596 -0.000000
167 Cu 1 5.402106 5.402106 0.195788 -0.000000
168 Cu 1 5.361036 5.361036 0.277929 -0.000000
169 O 2 3.226633 3.226633 -0.453266 0.000000
170 Cu 1 5.395480 5.395480 0.209040 0.000000
171 Cu 1 5.397187 5.397187 0.205626 -0.000000
172 Cu 1 5.395623 5.395623 0.208755 0.000000
173 Cu 1 5.378760 5.378760 0.242480 -0.000000
174 O 2 3.250362 3.250362 -0.500724 -0.000000
175 Cu 1 5.306920 5.306920 0.386159 0.000000
176 O 2 3.230025 3.230025 -0.460051 0.000000
177 O 2 3.236142 3.236142 -0.472283 0.000000
178 Cu 1 5.333807 5.333807 0.332386 0.000000
179 O 2 3.234348 3.234348 -0.468696 -0.000000
180 O 2 3.246600 3.246599 -0.493199 0.000000
181 Cu 1 5.382072 5.382072 0.235856 -0.000000
182 O 2 3.229582 3.229581 -0.459163 0.000000
183 Cu 1 5.394213 5.394213 0.211575 0.000000
184 Cu 1 5.390748 5.390748 0.218504 0.000000
185 Cu 1 5.368323 5.368323 0.263354 0.000000
186 Cu 1 5.395302 5.395302 0.209397 -0.000000
187 O 2 3.247329 3.247329 -0.494659 -0.000000
188 O 2 3.242611 3.242611 -0.485222 -0.000000
189 Cu 1 5.372631 5.372631 0.254738 0.000000
190 Cu 1 5.306447 5.306447 0.387105 -0.000000
191 O 2 3.236028 3.236027 -0.472055 0.000000
192 Cu 1 5.373383 5.373384 0.253233 -0.000000
193 O 2 3.227114 3.227114 -0.454228 0.000000
194 Cu 1 5.385648 5.385648 0.228703 -0.000000
195 Cu 1 5.387442 5.387442 0.225117 0.000000
196 Cu 1 5.387955 5.387955 0.224091 0.000000
197 O 2 3.249395 3.249395 -0.498791 -0.000000
198 Cu 1 5.392853 5.392852 0.214295 0.000000
199 Cu 1 5.391736 5.391736 0.216528 -0.000000
200 Cu 1 5.373717 5.373717 0.252566 0.000000
201 Cu 1 5.401494 5.401494 0.197011 -0.000000
202 O 2 3.243593 3.243594 -0.487187 -0.000001
203 Cu 1 5.345373 5.345373 0.309254 0.000000
204 O 2 3.227430 3.227430 -0.454860 -0.000000
205 O 2 3.235437 3.235438 -0.470875 -0.000000
206 Cu 1 5.361938 5.361939 0.276123 -0.000000
207 O 2 3.223193 3.223193 -0.446387 0.000000
208 Cu 1 5.388493 5.388493 0.223014 0.000000
209 Cu 1 5.386222 5.386222 0.227557 0.000000
210 Cu 1 5.396760 5.396759 0.206481 0.000000
211 Cu 1 5.364870 5.364870 0.270261 0.000000
212 Cu 1 5.373974 5.373974 0.252052 0.000000
213 Cu 1 5.367933 5.367933 0.264134 -0.000000
214 O 2 3.245741 3.245741 -0.491482 -0.000000
215 O 2 3.237869 3.237870 -0.475739 -0.000001
216 O 2 3.248058 3.248058 -0.496116 -0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.697 5.697 -0.000 -0.395
2 O 2 6.000 2.620 2.620 0.000 0.759
3 O 2 6.000 2.627 2.627 0.000 0.745
4 Cu 1 11.000 5.714 5.714 -0.000 -0.429
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.427
7 O 2 6.000 2.735 2.735 0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.003
9 Cu 1 11.000 5.690 5.690 0.000 -0.381
10 Cu 1 11.000 5.686 5.686 -0.000 -0.373
11 Cu 1 11.000 5.691 5.691 0.000 -0.382
12 O 2 6.000 2.621 2.621 -0.000 0.759
13 Cu 1 11.000 5.714 5.714 -0.000 -0.427
14 Cu 1 11.000 5.714 5.714 -0.000 -0.427
15 O 2 6.000 2.735 2.735 0.000 0.530
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.714 5.714 -0.000 -0.427
18 Cu 1 11.000 5.714 5.714 -0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 -0.000 0.002
21 Cu 1 11.000 5.687 5.687 -0.000 -0.374
22 Cu 1 11.000 5.689 5.689 -0.000 -0.377
23 Cu 1 11.000 5.691 5.691 -0.000 -0.381
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.690 5.690 -0.000 -0.381
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.628 2.628 -0.000 0.744
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.691 5.691 -0.000 -0.383
30 Cu 1 11.000 5.686 5.686 -0.000 -0.372
31 Cu 1 11.000 5.690 5.690 -0.000 -0.380
32 O 2 6.000 2.620 2.620 0.000 0.759
33 Cu 1 11.000 5.689 5.689 0.000 -0.378
34 O 2 6.000 2.620 2.620 -0.000 0.759
35 O 2 6.000 2.627 2.627 -0.000 0.746
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.628 2.628 0.000 0.744
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.427
41 O 2 6.000 2.735 2.735 0.000 0.530
42 Cu 1 11.000 5.498 5.498 -0.000 0.004
43 Cu 1 11.000 5.690 5.690 0.000 -0.380
44 Cu 1 11.000 5.688 5.688 -0.000 -0.376
45 Cu 1 11.000 5.692 5.692 -0.000 -0.384
46 O 2 6.000 2.621 2.621 0.000 0.759
47 Cu 1 11.000 5.695 5.695 -0.000 -0.390
48 O 2 6.000 2.620 2.620 0.000 0.759
49 Cu 1 11.000 5.714 5.714 -0.000 -0.427
50 Cu 1 11.000 5.713 5.713 0.000 -0.427
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.499 5.499 0.000 0.003
53 Cu 1 11.000 5.690 5.690 -0.000 -0.379
54 Cu 1 11.000 5.688 5.688 -0.000 -0.376
55 Cu 1 11.000 5.689 5.689 -0.000 -0.379
56 O 2 6.000 2.621 2.621 0.000 0.758
57 Cu 1 11.000 5.692 5.692 -0.000 -0.383
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.629 2.629 -0.000 0.742
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.692 5.692 -0.000 -0.385
65 O 2 6.000 2.620 2.620 0.000 0.759
66 O 2 6.000 2.626 2.626 0.000 0.747
67 Cu 1 11.000 5.714 5.714 -0.000 -0.427
68 Cu 1 11.000 5.498 5.498 0.000 0.004
69 Cu 1 11.000 5.690 5.690 -0.000 -0.380
70 Cu 1 11.000 5.686 5.686 -0.000 -0.372
71 Cu 1 11.000 5.691 5.691 -0.000 -0.382
72 O 2 6.000 2.621 2.621 0.000 0.759
73 Cu 1 11.000 5.691 5.691 -0.000 -0.381
74 Cu 1 11.000 5.690 5.690 -0.000 -0.381
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.628 2.628 -0.000 0.743
77 Cu 1 11.000 5.694 5.694 0.000 -0.388
78 O 2 6.000 2.620 2.620 -0.000 0.759
79 O 2 6.000 2.627 2.627 0.000 0.746
80 Cu 1 11.000 5.688 5.688 -0.000 -0.376
81 O 2 6.000 2.627 2.627 0.000 0.747
82 Cu 1 11.000 5.691 5.691 0.000 -0.383
83 Cu 1 11.000 5.693 5.693 -0.000 -0.387
84 O 2 6.000 2.621 2.621 -0.000 0.759
85 Cu 1 11.000 5.499 5.499 0.000 0.003
86 Cu 1 11.000 5.686 5.686 -0.000 -0.371
87 Cu 1 11.000 5.691 5.691 0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.714 5.714 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 -0.000 -0.427
92 O 2 6.000 2.735 2.735 0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.714 5.714 0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.689 5.689 -0.000 -0.378
102 Cu 1 11.000 5.690 5.690 -0.000 -0.381
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.427
105 Cu 1 11.000 5.498 5.498 0.000 0.005
106 Cu 1 11.000 5.688 5.688 0.000 -0.376
107 Cu 1 11.000 5.693 5.693 -0.000 -0.385
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.654 5.654 0.000 -0.309
110 Cu 1 11.000 5.670 5.670 0.000 -0.339
111 Cu 1 11.000 5.634 5.634 0.000 -0.267
112 O 2 6.000 2.651 2.651 -0.000 0.698
113 Cu 1 11.000 5.657 5.657 -0.000 -0.315
114 Cu 1 11.000 5.687 5.687 0.000 -0.374
115 Cu 1 11.000 5.679 5.679 -0.000 -0.359
116 Cu 1 11.000 5.680 5.680 -0.000 -0.360
117 O 2 6.000 2.641 2.641 0.000 0.718
118 Cu 1 11.000 5.579 5.579 0.000 -0.159
119 O 2 6.000 2.661 2.661 -0.000 0.678
120 Cu 1 11.000 5.688 5.688 -0.000 -0.376
121 Cu 1 11.000 5.645 5.645 0.000 -0.289
122 O 2 6.000 2.682 2.682 -0.000 0.637
123 Cu 1 11.000 5.648 5.648 -0.000 -0.296
124 Cu 1 11.000 5.672 5.672 -0.000 -0.344
125 Cu 1 11.000 5.677 5.677 -0.000 -0.354
126 O 2 6.000 2.651 2.651 0.000 0.697
127 Cu 1 11.000 5.659 5.659 0.000 -0.318
128 Cu 1 11.000 5.660 5.660 0.000 -0.321
129 Cu 1 11.000 5.701 5.701 0.000 -0.401
130 O 2 6.000 2.657 2.657 -0.000 0.686
131 Cu 1 11.000 5.644 5.644 0.000 -0.287
132 Cu 1 11.000 5.662 5.662 0.000 -0.324
133 Cu 1 11.000 5.662 5.662 0.000 -0.324
134 O 2 6.000 2.642 2.642 0.000 0.715
135 Cu 1 11.000 5.660 5.660 -0.000 -0.320
136 Cu 1 11.000 5.679 5.679 -0.000 -0.358
137 Cu 1 11.000 5.688 5.688 -0.000 -0.376
138 Cu 1 11.000 5.691 5.691 -0.000 -0.382
139 O 2 6.000 2.654 2.654 0.000 0.691
140 Cu 1 11.000 5.549 5.549 0.000 -0.098
141 O 2 6.000 2.643 2.643 0.000 0.714
142 Cu 1 11.000 5.659 5.659 -0.000 -0.317
143 Cu 1 11.000 5.661 5.661 -0.000 -0.321
144 Cu 1 11.000 5.687 5.687 0.000 -0.375
145 Cu 1 11.000 5.672 5.672 0.000 -0.343
146 O 2 6.000 2.656 2.656 0.000 0.688
147 Cu 1 11.000 5.682 5.682 0.000 -0.364
148 O 2 6.000 2.676 2.676 -0.000 0.649
149 O 2 6.000 2.761 2.761 -0.000 0.477
150 Cu 1 11.000 5.644 5.644 0.000 -0.287
151 Cu 1 11.000 5.667 5.667 0.000 -0.335
152 Cu 1 11.000 5.637 5.637 -0.000 -0.273
153 O 2 6.000 2.649 2.649 -0.000 0.703
154 Cu 1 11.000 5.671 5.671 0.000 -0.342
155 O 2 6.000 2.652 2.652 0.000 0.696
156 O 2 6.000 2.748 2.748 0.000 0.504
157 Cu 1 11.000 5.677 5.677 -0.000 -0.354
158 Cu 1 11.000 5.675 5.675 -0.000 -0.351
159 Cu 1 11.000 5.662 5.662 -0.000 -0.324
160 Cu 1 11.000 5.665 5.665 0.000 -0.330
161 O 2 6.000 2.642 2.642 0.000 0.715
162 Cu 1 11.000 5.660 5.660 0.000 -0.320
163 Cu 1 11.000 5.688 5.688 0.000 -0.376
164 Cu 1 11.000 5.696 5.696 0.000 -0.392
165 O 2 6.000 2.653 2.653 -0.000 0.694
166 Cu 1 11.000 5.641 5.641 0.000 -0.282
167 Cu 1 11.000 5.680 5.680 0.000 -0.360
168 Cu 1 11.000 5.642 5.642 -0.000 -0.284
169 O 2 6.000 2.650 2.650 0.000 0.700
170 Cu 1 11.000 5.661 5.661 -0.000 -0.323
171 Cu 1 11.000 5.679 5.679 -0.000 -0.358
172 Cu 1 11.000 5.689 5.689 0.000 -0.378
173 Cu 1 11.000 5.669 5.669 -0.000 -0.337
174 O 2 6.000 2.648 2.648 -0.000 0.704
175 Cu 1 11.000 5.562 5.562 0.000 -0.124
176 O 2 6.000 2.675 2.675 0.000 0.649
177 O 2 6.000 2.740 2.740 0.000 0.520
178 Cu 1 11.000 5.612 5.612 0.000 -0.225
179 O 2 6.000 2.639 2.639 -0.000 0.721
180 O 2 6.000 2.737 2.737 0.000 0.526
181 Cu 1 11.000 5.655 5.655 -0.000 -0.310
182 O 2 6.000 2.649 2.649 0.000 0.702
183 Cu 1 11.000 5.658 5.658 0.000 -0.316
184 Cu 1 11.000 5.660 5.660 0.000 -0.320
185 Cu 1 11.000 5.668 5.668 0.000 -0.337
186 Cu 1 11.000 5.689 5.689 0.000 -0.377
187 O 2 6.000 2.663 2.663 -0.000 0.674
188 O 2 6.000 2.734 2.734 -0.000 0.532
189 Cu 1 11.000 5.681 5.681 0.000 -0.363
190 Cu 1 11.000 5.570 5.570 0.000 -0.140
191 O 2 6.000 2.644 2.644 0.000 0.713
192 Cu 1 11.000 5.660 5.660 0.000 -0.320
193 O 2 6.000 2.641 2.641 0.000 0.718
194 Cu 1 11.000 5.658 5.658 -0.000 -0.316
195 Cu 1 11.000 5.681 5.681 0.000 -0.361
196 Cu 1 11.000 5.671 5.671 0.000 -0.342
197 O 2 6.000 2.633 2.633 0.000 0.733
198 Cu 1 11.000 5.662 5.662 -0.000 -0.324
199 Cu 1 11.000 5.666 5.666 0.000 -0.332
200 Cu 1 11.000 5.689 5.689 0.000 -0.377
201 Cu 1 11.000 5.690 5.690 -0.000 -0.381
202 O 2 6.000 2.671 2.671 -0.000 0.658
203 Cu 1 11.000 5.647 5.647 0.000 -0.295
204 O 2 6.000 2.686 2.686 -0.000 0.627
205 O 2 6.000 2.746 2.746 -0.000 0.507
206 Cu 1 11.000 5.653 5.653 0.000 -0.306
207 O 2 6.000 2.645 2.645 0.000 0.710
208 Cu 1 11.000 5.654 5.654 0.000 -0.309
209 Cu 1 11.000 5.661 5.661 0.000 -0.322
210 Cu 1 11.000 5.676 5.676 0.000 -0.352
211 Cu 1 11.000 5.648 5.648 -0.000 -0.295
212 Cu 1 11.000 5.661 5.661 -0.000 -0.322
213 Cu 1 11.000 5.650 5.650 0.000 -0.300
214 O 2 6.000 2.758 2.758 -0.000 0.484
215 O 2 6.000 2.759 2.759 -0.000 0.482
216 O 2 6.000 2.738 2.738 -0.000 0.523
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.714
109 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.732
128 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.719
132 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.728
136 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.721
144 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.718
154 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.720
159 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.728
164 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.721
167 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.944 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.728
173 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.725
175 2 0.012 0.011 0.011 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.717
181 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.730
184 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.717
185 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.719
192 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.725
196 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.729
199 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.718
200 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.725
203 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.713
206 2 0.014 0.014 0.014 0.014 0.014 0.070
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.722
21 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.714
109 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.945 0.945 0.945 0.945 0.945 4.723
121 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.722
123 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.724
124 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.732
128 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.719
132 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.728
136 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.729
143 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.721
144 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.718
154 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.718
157 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.720
159 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.728
164 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.721
167 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.944 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.728
173 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.725
175 2 0.012 0.011 0.011 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.717
181 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.730
184 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.717
185 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.724
189 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.719
192 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.725
196 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.729
199 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.718
200 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.725
203 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.713
206 2 0.014 0.014 0.014 0.014 0.014 0.070
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.357191988721752
-------- Informations at step = 38 ------------
Optimization Method = BFGS
Total Energy = -8065.3571919887
Real energy change = -0.0096254900
Predicted change in energy = -0.0041165522
Scaling factor = 0.6901230236
Step size = 0.0749477546
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 442.406
Convergence check :
Max. step size = 0.0749477546
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0088606831
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0075304965
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0016466451
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 39
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 9.4 0.02716258 -8065.3490726761 -8.07E+03
2 Broy./Diag. 0.10E+00 11.8 0.00566025 -8066.1659966842 -8.17E-01
3 Broy./Diag. 0.10E+00 12.0 0.01626036 -8065.8179293576 3.48E-01
4 Broy./Diag. 0.10E+00 11.5 0.00145634 -8065.3356265985 4.82E-01
5 Broy./Diag. 0.10E+00 11.9 0.00269082 -8065.2953227489 4.03E-02
6 Broy./Diag. 0.10E+00 11.9 0.00091978 -8065.2834536419 1.19E-02
7 Broy./Diag. 0.10E+00 11.7 0.00117788 -8065.3343133056 -5.09E-02
8 Broy./Diag. 0.10E+00 12.1 0.00057462 -8065.3725483449 -3.82E-02
9 Broy./Diag. 0.10E+00 11.8 0.00035231 -8065.3733732022 -8.25E-04
10 Broy./Diag. 0.10E+00 11.5 0.00042131 -8065.3625772090 1.08E-02
11 Broy./Diag. 0.10E+00 12.3 0.00011008 -8065.3488643886 1.37E-02
12 Broy./Diag. 0.10E+00 11.6 0.00020427 -8065.3460940839 2.77E-03
13 Broy./Diag. 0.10E+00 12.1 0.00002198 -8065.3510555387 -4.96E-03
14 Broy./Diag. 0.10E+00 12.0 0.00011668 -8065.3519958115 -9.40E-04
15 Broy./Diag. 0.10E+00 11.7 0.00001053 -8065.3523148414 -3.19E-04
16 Broy./Diag. 0.10E+00 11.9 0.00006565 -8065.3528282948 -5.13E-04
17 Broy./Diag. 0.10E+00 12.0 0.00000653 -8065.3533910485 -5.63E-04
18 Broy./Diag. 0.10E+00 12.0 0.00001767 -8065.3532790562 1.12E-04
19 Broy./Diag. 0.10E+00 12.4 0.00001082 -8065.3529117638 3.67E-04
20 Broy./Diag. 0.10E+00 12.4 0.00001375 -8065.3521426729 7.69E-04
21 Broy./Diag. 0.10E+00 12.4 0.00000953 -8065.3520428722 9.98E-05
22 Broy./Diag. 0.10E+00 12.2 0.00000475 -8065.3530237532 -9.81E-04
23 Broy./Diag. 0.10E+00 12.5 0.00000941 -8065.3535149997 -4.91E-04
24 Broy./Diag. 0.10E+00 12.7 0.00000215 -8065.3535260918 -1.11E-05
25 Broy./Diag. 0.10E+00 12.1 0.00000671 -8065.3531838395 3.42E-04
26 Broy./Diag. 0.10E+00 13.2 0.00000118 -8065.3527512306 4.33E-04
27 Broy./Diag. 0.10E+00 12.7 0.00000438 -8065.3527513502 -1.20E-07
28 Broy./Diag. 0.10E+00 12.4 0.00000063 -8065.3529236148 -1.72E-04
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -2015.9997262147 0.0002737853
Core density on regular grids: 2015.9999819682 -0.0000180318
Total charge density on r-space grids: 0.0002557535
Total charge density g-space grids: 0.0002557535
Overlap energy of the core charge distribution: 0.00001353355811
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.66692390085518
Hartree energy: 1542.40765732868681
Exchange-correlation energy: -1375.29073482982494
Dispersion energy: -1.57682206014552
DFT+U energy: 11.32629134727041
Total energy: -8065.35292361478969
Integrated absolute spin density : 0.0001526599
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.384091 5.384091 0.231817 0.000000
2 O 2 3.239994 3.239994 -0.479989 0.000000
3 O 2 3.231438 3.231438 -0.462875 -0.000000
4 Cu 1 5.414610 5.414610 0.170779 -0.000000
5 Cu 1 5.412935 5.412934 0.174131 0.000000
6 Cu 1 5.413000 5.413000 0.174001 -0.000000
7 O 2 3.241625 3.241625 -0.483250 0.000000
8 Cu 1 5.292386 5.292385 0.415229 0.000000
9 Cu 1 5.386247 5.386247 0.227506 0.000000
10 Cu 1 5.397697 5.397697 0.204606 -0.000000
11 Cu 1 5.386796 5.386796 0.226408 0.000000
12 O 2 3.233655 3.233655 -0.467310 -0.000000
13 Cu 1 5.413004 5.413004 0.173992 0.000000
14 Cu 1 5.412650 5.412650 0.174700 -0.000000
15 O 2 3.241681 3.241682 -0.483363 -0.000000
16 Cu 1 5.413505 5.413505 0.172990 0.000000
17 Cu 1 5.412858 5.412858 0.174285 -0.000000
18 Cu 1 5.412792 5.412792 0.174416 0.000000
19 O 2 3.241814 3.241814 -0.483628 -0.000000
20 Cu 1 5.293383 5.293383 0.413234 0.000000
21 Cu 1 5.388602 5.388602 0.222796 0.000000
22 Cu 1 5.386488 5.386488 0.227025 0.000000
23 Cu 1 5.391239 5.391239 0.217522 -0.000000
24 O 2 3.233064 3.233064 -0.466128 -0.000000
25 Cu 1 5.373601 5.373601 0.252798 0.000000
26 O 2 3.238843 3.238844 -0.477687 -0.000000
27 O 2 3.233457 3.233457 -0.466914 -0.000000
28 Cu 1 5.291772 5.291772 0.416456 0.000000
29 Cu 1 5.387424 5.387424 0.225152 -0.000000
30 Cu 1 5.399854 5.399854 0.200291 -0.000000
31 Cu 1 5.391227 5.391227 0.217546 -0.000000
32 O 2 3.232636 3.232635 -0.465271 0.000000
33 Cu 1 5.380934 5.380934 0.238132 0.000000
34 O 2 3.240369 3.240369 -0.480738 -0.000000
35 O 2 3.228854 3.228854 -0.457708 0.000000
36 Cu 1 5.412788 5.412788 0.174424 -0.000000
37 O 2 3.229263 3.229263 -0.458526 0.000000
38 Cu 1 5.413804 5.413804 0.172392 -0.000000
39 Cu 1 5.413091 5.413090 0.173819 0.000000
40 Cu 1 5.413175 5.413175 0.173649 0.000000
41 O 2 3.241599 3.241599 -0.483197 -0.000000
42 Cu 1 5.291824 5.291824 0.416352 -0.000000
43 Cu 1 5.391902 5.391901 0.216197 0.000000
44 Cu 1 5.395899 5.395899 0.208203 0.000000
45 Cu 1 5.389444 5.389445 0.221111 -0.000000
46 O 2 3.231805 3.231805 -0.463609 0.000000
47 Cu 1 5.383451 5.383451 0.233099 -0.000000
48 O 2 3.240208 3.240208 -0.480416 -0.000000
49 Cu 1 5.413189 5.413189 0.173622 -0.000000
50 Cu 1 5.411720 5.411719 0.176561 0.000000
51 O 2 3.241726 3.241726 -0.483452 -0.000000
52 Cu 1 5.292699 5.292699 0.414602 -0.000000
53 Cu 1 5.386028 5.386028 0.227944 0.000001
54 Cu 1 5.389887 5.389887 0.220226 0.000000
55 Cu 1 5.389911 5.389910 0.220179 0.000001
56 O 2 3.233263 3.233263 -0.466526 -0.000001
57 Cu 1 5.377304 5.377304 0.245392 -0.000000
58 O 2 3.239615 3.239615 -0.479230 0.000000
59 O 2 3.234949 3.234950 -0.469899 -0.000000
60 Cu 1 5.414468 5.414468 0.171064 -0.000000
61 Cu 1 5.413852 5.413852 0.172296 -0.000000
62 Cu 1 5.412673 5.412674 0.174653 -0.000000
63 O 2 3.241634 3.241634 -0.483268 0.000000
64 Cu 1 5.387188 5.387187 0.225624 0.000001
65 O 2 3.240042 3.240042 -0.480083 -0.000000
66 O 2 3.231128 3.231128 -0.462256 -0.000000
67 Cu 1 5.412871 5.412871 0.174258 -0.000000
68 Cu 1 5.291817 5.291817 0.416367 0.000000
69 Cu 1 5.389581 5.389581 0.220838 0.000000
70 Cu 1 5.398684 5.398683 0.202632 0.000001
71 Cu 1 5.389469 5.389470 0.221061 -0.000000
72 O 2 3.232125 3.232125 -0.464251 -0.000000
73 Cu 1 5.387983 5.387983 0.224034 -0.000000
74 Cu 1 5.372429 5.372429 0.255141 0.000000
75 O 2 3.239439 3.239439 -0.478878 -0.000000
76 O 2 3.230586 3.230586 -0.461172 0.000000
77 Cu 1 5.382761 5.382761 0.234478 -0.000000
78 O 2 3.240076 3.240076 -0.480151 0.000000
79 O 2 3.234029 3.234028 -0.468057 0.000000
80 Cu 1 5.391727 5.391727 0.216546 0.000000
81 O 2 3.228360 3.228361 -0.456720 -0.000001
82 Cu 1 5.389388 5.389388 0.221224 0.000000
83 Cu 1 5.388040 5.388039 0.223921 0.000000
84 O 2 3.240744 3.240743 -0.481487 0.000000
85 Cu 1 5.292761 5.292761 0.414479 0.000000
86 Cu 1 5.395296 5.395296 0.209408 -0.000000
87 Cu 1 5.388204 5.388204 0.223591 0.000000
88 O 2 3.233139 3.233139 -0.466278 0.000000
89 Cu 1 5.414347 5.414347 0.171306 0.000000
90 Cu 1 5.412530 5.412530 0.174940 -0.000000
91 Cu 1 5.412384 5.412384 0.175232 0.000000
92 O 2 3.241711 3.241711 -0.483422 -0.000000
93 Cu 1 5.413374 5.413374 0.173253 -0.000000
94 Cu 1 5.412911 5.412911 0.174178 -0.000000
95 O 2 3.241713 3.241712 -0.483425 0.000000
96 Cu 1 5.413963 5.413963 0.172073 -0.000000
97 Cu 1 5.413905 5.413905 0.172191 0.000000
98 Cu 1 5.412961 5.412960 0.174079 0.000000
99 O 2 3.241581 3.241581 -0.483163 -0.000000
100 Cu 1 5.291944 5.291944 0.416112 -0.000000
101 Cu 1 5.391375 5.391375 0.217250 0.000000
102 Cu 1 5.390538 5.390538 0.218924 -0.000000
103 O 2 3.233398 3.233398 -0.466796 0.000000
104 Cu 1 5.412835 5.412834 0.174331 0.000000
105 Cu 1 5.291055 5.291055 0.417890 0.000000
106 Cu 1 5.401571 5.401572 0.196857 -0.000000
107 Cu 1 5.389964 5.389964 0.220071 -0.000000
108 O 2 3.232906 3.232905 -0.465811 0.000000
109 Cu 1 5.361003 5.361003 0.277994 -0.000000
110 Cu 1 5.401270 5.401268 0.197462 0.000001
111 Cu 1 5.360525 5.360525 0.278950 0.000000
112 O 2 3.226781 3.226782 -0.453563 -0.000001
113 Cu 1 5.389796 5.389796 0.220409 0.000000
114 Cu 1 5.409752 5.409753 0.180496 -0.000001
115 Cu 1 5.382051 5.382051 0.235897 0.000000
116 Cu 1 5.399117 5.399117 0.201766 -0.000000
117 O 2 3.246129 3.246129 -0.492258 -0.000000
118 Cu 1 5.317706 5.317705 0.364588 0.000001
119 O 2 3.235656 3.235657 -0.471312 -0.000001
120 Cu 1 5.370012 5.370012 0.259976 0.000000
121 Cu 1 5.342474 5.342474 0.315052 0.000000
122 O 2 3.230907 3.230907 -0.461813 0.000000
123 Cu 1 5.382879 5.382878 0.234243 0.000001
124 Cu 1 5.394292 5.394291 0.211417 0.000001
125 Cu 1 5.394285 5.394285 0.211430 0.000000
126 O 2 3.229060 3.229061 -0.458121 -0.000000
127 Cu 1 5.385329 5.385329 0.229342 -0.000000
128 Cu 1 5.394000 5.394000 0.212000 0.000000
129 Cu 1 5.402062 5.402062 0.195876 -0.000000
130 O 2 3.245441 3.245442 -0.490883 -0.000001
131 Cu 1 5.366382 5.366382 0.267236 -0.000000
132 Cu 1 5.372723 5.372722 0.254555 0.000001
133 Cu 1 5.383999 5.383999 0.232002 0.000000
134 O 2 3.222849 3.222849 -0.445697 -0.000000
135 Cu 1 5.399736 5.399736 0.200529 0.000000
136 Cu 1 5.401380 5.401380 0.197240 -0.000000
137 Cu 1 5.393237 5.393237 0.213525 -0.000000
138 Cu 1 5.402891 5.402891 0.194217 0.000000
139 O 2 3.249407 3.249408 -0.498815 -0.000001
140 Cu 1 5.302777 5.302777 0.394445 -0.000000
141 O 2 3.234538 3.234538 -0.469076 -0.000001
142 Cu 1 5.392555 5.392554 0.214890 0.000001
143 Cu 1 5.390136 5.390137 0.219727 -0.000000
144 Cu 1 5.372513 5.372512 0.254974 0.000001
145 Cu 1 5.392439 5.392440 0.215121 -0.000000
146 O 2 3.237188 3.237189 -0.474377 -0.000001
147 Cu 1 5.362602 5.362601 0.274797 0.000000
148 O 2 3.233008 3.233009 -0.466016 -0.000001
149 O 2 3.238829 3.238829 -0.477658 0.000000
150 Cu 1 5.355210 5.355210 0.289580 -0.000000
151 Cu 1 5.397581 5.397581 0.204839 0.000000
152 Cu 1 5.357062 5.357062 0.285877 0.000000
153 O 2 3.224726 3.224726 -0.449451 -0.000000
154 Cu 1 5.355370 5.355370 0.289261 0.000000
155 O 2 3.234712 3.234712 -0.469423 -0.000000
156 O 2 3.245578 3.245579 -0.491156 -0.000001
157 Cu 1 5.361078 5.361079 0.277843 -0.000000
158 Cu 1 5.397897 5.397896 0.204207 0.000000
159 Cu 1 5.380099 5.380099 0.239801 0.000000
160 Cu 1 5.385322 5.385323 0.229356 -0.000001
161 O 2 3.225191 3.225190 -0.450381 0.000000
162 Cu 1 5.380341 5.380341 0.239318 -0.000000
163 Cu 1 5.395931 5.395932 0.208137 -0.000000
164 Cu 1 5.397831 5.397831 0.204337 -0.000000
165 O 2 3.240605 3.240604 -0.481209 0.000000
166 Cu 1 5.348542 5.348542 0.302916 -0.000000
167 Cu 1 5.401992 5.401993 0.196015 -0.000001
168 Cu 1 5.361865 5.361866 0.276269 -0.000001
169 O 2 3.226522 3.226523 -0.453045 -0.000000
170 Cu 1 5.395265 5.395265 0.209470 -0.000000
171 Cu 1 5.397609 5.397609 0.204782 -0.000000
172 Cu 1 5.395515 5.395515 0.208970 0.000000
173 Cu 1 5.380306 5.380306 0.239388 -0.000000
174 O 2 3.249772 3.249772 -0.499544 0.000000
175 Cu 1 5.307325 5.307325 0.385350 0.000001
176 O 2 3.230305 3.230306 -0.460611 -0.000001
177 O 2 3.236164 3.236163 -0.472327 0.000001
178 Cu 1 5.335286 5.335285 0.329429 0.000000
179 O 2 3.234016 3.234016 -0.468031 0.000000
180 O 2 3.245963 3.245963 -0.491926 0.000000
181 Cu 1 5.383266 5.383265 0.233469 0.000000
182 O 2 3.229125 3.229125 -0.458250 -0.000000
183 Cu 1 5.394338 5.394338 0.211324 0.000000
184 Cu 1 5.390983 5.390983 0.218034 0.000000
185 Cu 1 5.367805 5.367805 0.264390 0.000000
186 Cu 1 5.394604 5.394604 0.210792 -0.000000
187 O 2 3.247727 3.247727 -0.495454 -0.000000
188 O 2 3.241757 3.241757 -0.483514 0.000001
189 Cu 1 5.372659 5.372659 0.254682 0.000000
190 Cu 1 5.306374 5.306374 0.387252 0.000000
191 O 2 3.236584 3.236585 -0.473169 -0.000001
192 Cu 1 5.371995 5.371996 0.256009 -0.000001
193 O 2 3.226939 3.226939 -0.453878 0.000001
194 Cu 1 5.385658 5.385659 0.228684 -0.000001
195 Cu 1 5.387465 5.387465 0.225070 0.000001
196 Cu 1 5.386509 5.386509 0.226982 -0.000000
197 O 2 3.249401 3.249401 -0.498802 -0.000000
198 Cu 1 5.392689 5.392689 0.214622 -0.000000
199 Cu 1 5.390297 5.390297 0.219406 -0.000000
200 Cu 1 5.373661 5.373661 0.252679 0.000000
201 Cu 1 5.402539 5.402540 0.194921 -0.000000
202 O 2 3.243320 3.243320 -0.486640 0.000001
203 Cu 1 5.348017 5.348017 0.303966 -0.000000
204 O 2 3.227607 3.227605 -0.455212 0.000001
205 O 2 3.235873 3.235873 -0.471746 0.000000
206 Cu 1 5.361181 5.361182 0.277637 -0.000001
207 O 2 3.222821 3.222821 -0.445642 -0.000001
208 Cu 1 5.388761 5.388761 0.222478 0.000001
209 Cu 1 5.385718 5.385718 0.228564 -0.000000
210 Cu 1 5.397105 5.397105 0.205789 0.000000
211 Cu 1 5.363474 5.363474 0.273053 -0.000000
212 Cu 1 5.374886 5.374885 0.250230 0.000001
213 Cu 1 5.366550 5.366549 0.266901 0.000000
214 O 2 3.245387 3.245386 -0.490773 0.000001
215 O 2 3.238520 3.238519 -0.477039 0.000001
216 O 2 3.247189 3.247189 -0.494378 0.000001
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.698 5.698 -0.000 -0.397
2 O 2 6.000 2.620 2.620 0.000 0.759
3 O 2 6.000 2.627 2.627 -0.000 0.745
4 Cu 1 11.000 5.714 5.714 -0.000 -0.429
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.427
7 O 2 6.000 2.735 2.735 0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.003
9 Cu 1 11.000 5.690 5.690 0.000 -0.380
10 Cu 1 11.000 5.686 5.686 -0.000 -0.373
11 Cu 1 11.000 5.691 5.691 0.000 -0.382
12 O 2 6.000 2.621 2.621 -0.000 0.759
13 Cu 1 11.000 5.714 5.714 0.000 -0.427
14 Cu 1 11.000 5.714 5.714 -0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 -0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.687 5.687 0.000 -0.374
22 Cu 1 11.000 5.689 5.689 0.000 -0.377
23 Cu 1 11.000 5.691 5.691 0.000 -0.381
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.690 5.690 0.000 -0.381
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.628 2.628 -0.000 0.745
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.691 5.691 -0.000 -0.383
30 Cu 1 11.000 5.686 5.686 0.000 -0.372
31 Cu 1 11.000 5.690 5.690 -0.000 -0.380
32 O 2 6.000 2.620 2.620 0.000 0.759
33 Cu 1 11.000 5.689 5.689 0.000 -0.377
34 O 2 6.000 2.620 2.620 -0.000 0.759
35 O 2 6.000 2.627 2.627 0.000 0.747
36 Cu 1 11.000 5.714 5.714 -0.000 -0.428
37 O 2 6.000 2.628 2.628 0.000 0.744
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.427
41 O 2 6.000 2.735 2.735 0.000 0.530
42 Cu 1 11.000 5.498 5.498 -0.000 0.004
43 Cu 1 11.000 5.690 5.690 0.000 -0.379
44 Cu 1 11.000 5.688 5.688 0.000 -0.375
45 Cu 1 11.000 5.692 5.692 0.000 -0.383
46 O 2 6.000 2.621 2.621 0.000 0.759
47 Cu 1 11.000 5.696 5.696 -0.000 -0.391
48 O 2 6.000 2.620 2.620 -0.000 0.759
49 Cu 1 11.000 5.714 5.714 0.000 -0.427
50 Cu 1 11.000 5.713 5.713 0.000 -0.427
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.499 5.499 -0.000 0.003
53 Cu 1 11.000 5.690 5.690 0.000 -0.379
54 Cu 1 11.000 5.688 5.688 0.000 -0.375
55 Cu 1 11.000 5.689 5.689 0.000 -0.379
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.692 5.692 0.000 -0.383
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.628 2.628 -0.000 0.743
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.530
64 Cu 1 11.000 5.694 5.694 0.000 -0.388
65 O 2 6.000 2.620 2.620 -0.000 0.759
66 O 2 6.000 2.626 2.626 -0.000 0.748
67 Cu 1 11.000 5.714 5.714 -0.000 -0.427
68 Cu 1 11.000 5.498 5.498 0.000 0.004
69 Cu 1 11.000 5.690 5.690 0.000 -0.380
70 Cu 1 11.000 5.686 5.686 0.000 -0.372
71 Cu 1 11.000 5.691 5.691 -0.000 -0.382
72 O 2 6.000 2.621 2.621 -0.000 0.759
73 Cu 1 11.000 5.691 5.691 0.000 -0.381
74 Cu 1 11.000 5.691 5.691 0.000 -0.382
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.628 2.628 -0.000 0.744
77 Cu 1 11.000 5.694 5.694 0.000 -0.388
78 O 2 6.000 2.620 2.620 0.000 0.759
79 O 2 6.000 2.627 2.627 -0.000 0.747
80 Cu 1 11.000 5.688 5.688 0.000 -0.377
81 O 2 6.000 2.627 2.627 -0.000 0.747
82 Cu 1 11.000 5.691 5.691 0.000 -0.383
83 Cu 1 11.000 5.694 5.694 0.000 -0.388
84 O 2 6.000 2.621 2.621 0.000 0.759
85 Cu 1 11.000 5.499 5.499 0.000 0.003
86 Cu 1 11.000 5.686 5.686 0.000 -0.372
87 Cu 1 11.000 5.691 5.691 0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.714 5.714 -0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 -0.000 -0.428
94 Cu 1 11.000 5.714 5.714 0.000 -0.427
95 O 2 6.000 2.735 2.735 0.000 0.530
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.498 5.498 -0.000 0.003
101 Cu 1 11.000 5.689 5.689 0.000 -0.378
102 Cu 1 11.000 5.690 5.690 -0.000 -0.381
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.498 5.498 0.000 0.005
106 Cu 1 11.000 5.688 5.688 0.000 -0.375
107 Cu 1 11.000 5.693 5.693 0.000 -0.385
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.654 5.654 -0.000 -0.308
110 Cu 1 11.000 5.670 5.670 0.000 -0.339
111 Cu 1 11.000 5.634 5.634 0.000 -0.268
112 O 2 6.000 2.650 2.650 -0.000 0.699
113 Cu 1 11.000 5.657 5.657 0.000 -0.314
114 Cu 1 11.000 5.686 5.686 0.000 -0.373
115 Cu 1 11.000 5.680 5.680 0.000 -0.359
116 Cu 1 11.000 5.681 5.681 0.000 -0.362
117 O 2 6.000 2.639 2.639 -0.000 0.722
118 Cu 1 11.000 5.579 5.579 0.000 -0.158
119 O 2 6.000 2.660 2.660 -0.000 0.681
120 Cu 1 11.000 5.687 5.687 0.000 -0.374
121 Cu 1 11.000 5.647 5.647 0.000 -0.293
122 O 2 6.000 2.682 2.682 0.000 0.637
123 Cu 1 11.000 5.649 5.649 0.000 -0.298
124 Cu 1 11.000 5.673 5.673 -0.000 -0.346
125 Cu 1 11.000 5.675 5.675 0.000 -0.351
126 O 2 6.000 2.652 2.652 -0.000 0.696
127 Cu 1 11.000 5.660 5.660 0.000 -0.320
128 Cu 1 11.000 5.660 5.660 0.000 -0.320
129 Cu 1 11.000 5.701 5.701 0.000 -0.403
130 O 2 6.000 2.659 2.659 -0.000 0.682
131 Cu 1 11.000 5.643 5.643 -0.000 -0.286
132 Cu 1 11.000 5.663 5.663 0.000 -0.326
133 Cu 1 11.000 5.661 5.661 0.000 -0.322
134 O 2 6.000 2.642 2.642 -0.000 0.716
135 Cu 1 11.000 5.660 5.660 0.000 -0.320
136 Cu 1 11.000 5.680 5.680 0.000 -0.360
137 Cu 1 11.000 5.685 5.685 -0.000 -0.370
138 Cu 1 11.000 5.691 5.691 0.000 -0.383
139 O 2 6.000 2.657 2.657 -0.000 0.687
140 Cu 1 11.000 5.549 5.549 -0.000 -0.098
141 O 2 6.000 2.639 2.639 -0.000 0.723
142 Cu 1 11.000 5.659 5.659 0.000 -0.318
143 Cu 1 11.000 5.661 5.661 0.000 -0.322
144 Cu 1 11.000 5.687 5.687 0.000 -0.374
145 Cu 1 11.000 5.671 5.671 0.000 -0.341
146 O 2 6.000 2.657 2.657 -0.000 0.686
147 Cu 1 11.000 5.681 5.681 0.000 -0.361
148 O 2 6.000 2.677 2.677 -0.000 0.646
149 O 2 6.000 2.763 2.763 0.000 0.475
150 Cu 1 11.000 5.644 5.644 -0.000 -0.288
151 Cu 1 11.000 5.668 5.668 -0.000 -0.336
152 Cu 1 11.000 5.636 5.636 0.000 -0.272
153 O 2 6.000 2.649 2.649 -0.000 0.703
154 Cu 1 11.000 5.672 5.672 0.000 -0.345
155 O 2 6.000 2.653 2.653 -0.000 0.694
156 O 2 6.000 2.745 2.745 -0.000 0.510
157 Cu 1 11.000 5.674 5.674 -0.000 -0.347
158 Cu 1 11.000 5.675 5.675 0.000 -0.350
159 Cu 1 11.000 5.664 5.664 0.000 -0.327
160 Cu 1 11.000 5.665 5.665 -0.000 -0.330
161 O 2 6.000 2.642 2.642 -0.000 0.715
162 Cu 1 11.000 5.661 5.661 0.000 -0.322
163 Cu 1 11.000 5.688 5.688 -0.000 -0.377
164 Cu 1 11.000 5.696 5.696 -0.000 -0.393
165 O 2 6.000 2.654 2.654 0.000 0.692
166 Cu 1 11.000 5.640 5.640 0.000 -0.280
167 Cu 1 11.000 5.679 5.679 0.000 -0.359
168 Cu 1 11.000 5.642 5.642 -0.000 -0.284
169 O 2 6.000 2.650 2.650 0.000 0.700
170 Cu 1 11.000 5.661 5.661 0.000 -0.321
171 Cu 1 11.000 5.679 5.679 -0.000 -0.358
172 Cu 1 11.000 5.688 5.688 0.000 -0.377
173 Cu 1 11.000 5.670 5.670 -0.000 -0.340
174 O 2 6.000 2.647 2.647 -0.000 0.706
175 Cu 1 11.000 5.563 5.563 0.000 -0.126
176 O 2 6.000 2.676 2.676 -0.000 0.648
177 O 2 6.000 2.741 2.741 0.000 0.518
178 Cu 1 11.000 5.616 5.616 -0.000 -0.232
179 O 2 6.000 2.640 2.640 0.000 0.721
180 O 2 6.000 2.734 2.734 -0.000 0.532
181 Cu 1 11.000 5.657 5.657 0.000 -0.315
182 O 2 6.000 2.647 2.647 -0.000 0.705
183 Cu 1 11.000 5.658 5.658 0.000 -0.317
184 Cu 1 11.000 5.660 5.660 0.000 -0.320
185 Cu 1 11.000 5.668 5.668 -0.000 -0.337
186 Cu 1 11.000 5.688 5.688 -0.000 -0.376
187 O 2 6.000 2.665 2.665 0.000 0.669
188 O 2 6.000 2.731 2.731 0.000 0.538
189 Cu 1 11.000 5.682 5.682 0.000 -0.364
190 Cu 1 11.000 5.571 5.571 0.000 -0.142
191 O 2 6.000 2.644 2.644 -0.000 0.712
192 Cu 1 11.000 5.659 5.659 -0.000 -0.318
193 O 2 6.000 2.641 2.641 0.000 0.717
194 Cu 1 11.000 5.658 5.658 0.000 -0.317
195 Cu 1 11.000 5.682 5.682 0.000 -0.364
196 Cu 1 11.000 5.669 5.669 0.000 -0.339
197 O 2 6.000 2.633 2.633 -0.000 0.735
198 Cu 1 11.000 5.662 5.662 -0.000 -0.325
199 Cu 1 11.000 5.664 5.664 -0.000 -0.329
200 Cu 1 11.000 5.690 5.690 0.000 -0.380
201 Cu 1 11.000 5.692 5.692 -0.000 -0.384
202 O 2 6.000 2.672 2.672 0.000 0.657
203 Cu 1 11.000 5.652 5.652 -0.000 -0.304
204 O 2 6.000 2.688 2.688 0.000 0.625
205 O 2 6.000 2.747 2.747 0.000 0.506
206 Cu 1 11.000 5.652 5.652 0.000 -0.303
207 O 2 6.000 2.643 2.643 -0.000 0.713
208 Cu 1 11.000 5.654 5.654 0.000 -0.307
209 Cu 1 11.000 5.661 5.661 -0.000 -0.321
210 Cu 1 11.000 5.676 5.676 -0.000 -0.352
211 Cu 1 11.000 5.646 5.646 0.000 -0.293
212 Cu 1 11.000 5.663 5.663 0.000 -0.326
213 Cu 1 11.000 5.648 5.648 0.000 -0.296
214 O 2 6.000 2.756 2.756 0.000 0.488
215 O 2 6.000 2.761 2.761 0.000 0.478
216 O 2 6.000 2.735 2.735 0.000 0.530
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.714
109 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.722
121 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.732
128 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.728
136 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.721
144 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.946 0.946 0.946 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.718
154 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.720
159 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.728
164 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.721
167 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.944 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.012 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.728
173 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.725
175 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.730
184 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.717
185 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.719
192 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.725
196 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.729
199 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.718
200 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.724
203 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.713
206 2 0.014 0.014 0.014 0.014 0.014 0.070
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.718
212 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.725
11 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.714
109 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.726
114 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.721
120 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.722
121 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.945 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.732
128 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.943 0.943 0.943 0.943 0.943 4.717
133 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.728
136 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.726
137 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.721
144 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.946 0.946 0.946 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.722
151 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.718
154 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.720
159 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.728
164 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.721
167 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.944 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.012 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.946 0.946 0.946 0.946 0.946 4.728
173 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.725
175 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.945 0.945 0.945 0.945 0.945 4.723
178 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.730
184 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.717
185 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.719
192 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.725
196 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.729
199 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.718
200 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.724
203 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.713
206 2 0.014 0.014 0.014 0.014 0.014 0.070
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.944 0.944 0.944 0.944 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.722
210 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.718
212 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.353002200954506
-------- Informations at step = 39 ------------
Optimization Method = BFGS
Total Energy = -8065.3530022010
Real energy change = 0.0041897878
Predicted change in energy = -0.0020476807
Scaling factor = 0.6901230236
Step size = 0.0349000557
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 356.101
Convergence check :
Max. step size = 0.0349000557
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0070312919
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0059891985
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0016004205
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 40
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 9.4 0.02277707 -8065.3275974473 -8.07E+03
2 Broy./Diag. 0.10E+00 11.8 0.00350452 -8065.2023074022 1.25E-01
3 Broy./Diag. 0.10E+00 11.5 0.01157774 -8065.2446745370 -4.24E-02
4 Broy./Diag. 0.10E+00 11.9 0.00100547 -8065.2874444169 -4.28E-02
5 Broy./Diag. 0.10E+00 11.6 0.00232571 -8065.3243179678 -3.69E-02
6 Broy./Diag. 0.10E+00 12.0 0.00060453 -8065.3527438314 -2.84E-02
7 Broy./Diag. 0.10E+00 11.6 0.00073853 -8065.3455176138 7.23E-03
8 Broy./Diag. 0.10E+00 11.6 0.00037710 -8065.3363636534 9.15E-03
9 Broy./Diag. 0.10E+00 11.9 0.00023500 -8065.3342352624 2.13E-03
10 Broy./Diag. 0.10E+00 12.1 0.00029204 -8065.3358845561 -1.65E-03
11 Broy./Diag. 0.10E+00 11.8 0.00007503 -8065.3404001355 -4.52E-03
12 Broy./Diag. 0.10E+00 12.6 0.00013171 -8065.3422362661 -1.84E-03
13 Broy./Diag. 0.10E+00 11.7 0.00001081 -8065.3435033368 -1.27E-03
14 Broy./Diag. 0.10E+00 12.0 0.00006509 -8065.3428495709 6.54E-04
15 Broy./Diag. 0.10E+00 12.1 0.00001000 -8065.3419706965 8.79E-04
16 Broy./Diag. 0.10E+00 12.1 0.00004496 -8065.3413699864 6.01E-04
17 Broy./Diag. 0.10E+00 12.4 0.00000589 -8065.3414972022 -1.27E-04
18 Broy./Diag. 0.10E+00 12.1 0.00001595 -8065.3422034846 -7.06E-04
19 Broy./Diag. 0.10E+00 12.0 0.00000875 -8065.3430258776 -8.22E-04
20 Broy./Diag. 0.10E+00 12.4 0.00000916 -8065.3430294722 -3.59E-06
21 Broy./Diag. 0.10E+00 12.4 0.00001022 -8065.3428951534 1.34E-04
22 Broy./Diag. 0.10E+00 12.9 0.00000490 -8065.3426632050 2.32E-04
23 Broy./Diag. 0.10E+00 12.2 0.00000662 -8065.3425506439 1.13E-04
24 Broy./Diag. 0.10E+00 12.5 0.00000159 -8065.3425345204 1.61E-05
25 Broy./Diag. 0.10E+00 12.3 0.00000395 -8065.3426453916 -1.11E-04
26 Broy./Diag. 0.10E+00 12.6 0.00000064 -8065.3427741396 -1.29E-04
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -2015.9997263794 0.0002736206
Core density on regular grids: 2015.9999819699 -0.0000180301
Total charge density on r-space grids: 0.0002555905
Total charge density g-space grids: 0.0002555905
Overlap energy of the core charge distribution: 0.00001373019512
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.73541651226151
Hartree energy: 1542.37640481949006
Exchange-correlation energy: -1375.32253230919923
Dispersion energy: -1.57836108704316
DFT+U energy: 11.33253702992534
Total energy: -8065.34277413955897
Integrated absolute spin density : 0.0001871031
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.385326 5.385325 0.229349 0.000000
2 O 2 3.240156 3.240156 -0.480312 0.000000
3 O 2 3.231228 3.231229 -0.462458 -0.000001
4 Cu 1 5.414544 5.414544 0.170911 -0.000000
5 Cu 1 5.412845 5.412846 0.174309 -0.000000
6 Cu 1 5.412965 5.412965 0.174070 -0.000000
7 O 2 3.241617 3.241617 -0.483234 0.000000
8 Cu 1 5.292433 5.292433 0.415134 -0.000000
9 Cu 1 5.386037 5.386037 0.227926 0.000000
10 Cu 1 5.397766 5.397765 0.204469 0.000000
11 Cu 1 5.386876 5.386876 0.226248 -0.000000
12 O 2 3.233535 3.233535 -0.467070 0.000000
13 Cu 1 5.413042 5.413042 0.173916 -0.000000
14 Cu 1 5.412755 5.412755 0.174490 -0.000000
15 O 2 3.241663 3.241663 -0.483326 0.000001
16 Cu 1 5.413531 5.413532 0.172937 -0.000000
17 Cu 1 5.412876 5.412875 0.174249 0.000000
18 Cu 1 5.412706 5.412706 0.174588 0.000000
19 O 2 3.241795 3.241795 -0.483589 -0.000000
20 Cu 1 5.293313 5.293313 0.413374 -0.000000
21 Cu 1 5.388734 5.388733 0.222533 0.000000
22 Cu 1 5.386791 5.386791 0.226418 0.000000
23 Cu 1 5.391304 5.391303 0.217393 0.000000
24 O 2 3.233046 3.233046 -0.466092 -0.000000
25 Cu 1 5.373704 5.373704 0.252592 -0.000001
26 O 2 3.238859 3.238858 -0.477717 0.000000
27 O 2 3.233298 3.233299 -0.466597 -0.000000
28 Cu 1 5.291716 5.291716 0.416567 -0.000000
29 Cu 1 5.387552 5.387552 0.224896 0.000001
30 Cu 1 5.400399 5.400399 0.199203 0.000000
31 Cu 1 5.391079 5.391079 0.217842 0.000001
32 O 2 3.232520 3.232520 -0.465040 -0.000000
33 Cu 1 5.381194 5.381194 0.237612 -0.000000
34 O 2 3.240302 3.240301 -0.480603 0.000000
35 O 2 3.228297 3.228297 -0.456594 -0.000001
36 Cu 1 5.412733 5.412733 0.174533 -0.000000
37 O 2 3.229165 3.229165 -0.458330 -0.000000
38 Cu 1 5.413827 5.413827 0.172346 -0.000000
39 Cu 1 5.412965 5.412965 0.174070 -0.000000
40 Cu 1 5.413170 5.413170 0.173660 -0.000000
41 O 2 3.241552 3.241552 -0.483103 0.000000
42 Cu 1 5.291894 5.291893 0.416213 0.000000
43 Cu 1 5.391856 5.391856 0.216288 0.000000
44 Cu 1 5.395778 5.395778 0.208444 0.000001
45 Cu 1 5.389117 5.389116 0.221767 0.000000
46 O 2 3.231740 3.231741 -0.463481 -0.000001
47 Cu 1 5.384414 5.384414 0.231172 0.000000
48 O 2 3.240256 3.240256 -0.480512 0.000000
49 Cu 1 5.413236 5.413236 0.173528 0.000000
50 Cu 1 5.411752 5.411751 0.176497 0.000000
51 O 2 3.241717 3.241717 -0.483434 -0.000000
52 Cu 1 5.292693 5.292693 0.414614 0.000001
53 Cu 1 5.385966 5.385966 0.228068 -0.000000
54 Cu 1 5.390530 5.390531 0.218939 -0.000000
55 Cu 1 5.390430 5.390430 0.219139 -0.000000
56 O 2 3.233078 3.233078 -0.466155 -0.000000
57 Cu 1 5.377283 5.377283 0.245435 0.000000
58 O 2 3.239500 3.239500 -0.479000 -0.000000
59 O 2 3.234606 3.234606 -0.469213 -0.000000
60 Cu 1 5.414391 5.414391 0.171217 -0.000000
61 Cu 1 5.413846 5.413846 0.172308 0.000000
62 Cu 1 5.412630 5.412630 0.174741 0.000000
63 O 2 3.241645 3.241645 -0.483289 -0.000000
64 Cu 1 5.388551 5.388552 0.222897 -0.000001
65 O 2 3.240234 3.240233 -0.480467 0.000000
66 O 2 3.231025 3.231025 -0.462050 -0.000000
67 Cu 1 5.412960 5.412960 0.174080 -0.000000
68 Cu 1 5.291763 5.291763 0.416473 -0.000000
69 Cu 1 5.389305 5.389305 0.221390 0.000000
70 Cu 1 5.399241 5.399242 0.201517 -0.000000
71 Cu 1 5.389725 5.389724 0.220551 0.000001
72 O 2 3.232136 3.232136 -0.464272 -0.000000
73 Cu 1 5.388072 5.388072 0.223856 0.000000
74 Cu 1 5.373645 5.373646 0.252709 -0.000000
75 O 2 3.239561 3.239561 -0.479121 0.000000
76 O 2 3.230177 3.230178 -0.460355 -0.000001
77 Cu 1 5.383122 5.383121 0.233758 0.000001
78 O 2 3.239989 3.239989 -0.479978 -0.000000
79 O 2 3.233610 3.233611 -0.467221 -0.000001
80 Cu 1 5.391855 5.391855 0.216290 0.000000
81 O 2 3.228546 3.228546 -0.457093 -0.000000
82 Cu 1 5.390086 5.390086 0.219828 0.000001
83 Cu 1 5.388758 5.388758 0.222483 0.000000
84 O 2 3.240766 3.240766 -0.481532 -0.000000
85 Cu 1 5.292750 5.292750 0.414499 -0.000000
86 Cu 1 5.395788 5.395788 0.208424 0.000000
87 Cu 1 5.388296 5.388296 0.223408 0.000000
88 O 2 3.233147 3.233147 -0.466293 -0.000000
89 Cu 1 5.414356 5.414357 0.171287 -0.000001
90 Cu 1 5.412484 5.412484 0.175032 -0.000000
91 Cu 1 5.412338 5.412339 0.175323 -0.000000
92 O 2 3.241680 3.241680 -0.483360 0.000001
93 Cu 1 5.413418 5.413418 0.173164 0.000000
94 Cu 1 5.412925 5.412925 0.174151 -0.000000
95 O 2 3.241709 3.241710 -0.483419 -0.000000
96 Cu 1 5.413954 5.413954 0.172093 -0.000000
97 Cu 1 5.413874 5.413874 0.172252 -0.000000
98 Cu 1 5.413011 5.413011 0.173978 -0.000000
99 O 2 3.241549 3.241549 -0.483098 0.000000
100 Cu 1 5.291926 5.291925 0.416149 0.000000
101 Cu 1 5.391734 5.391734 0.216533 0.000000
102 Cu 1 5.390116 5.390116 0.219768 0.000000
103 O 2 3.233332 3.233332 -0.466664 -0.000000
104 Cu 1 5.412944 5.412945 0.174112 -0.000001
105 Cu 1 5.290913 5.290913 0.418174 -0.000000
106 Cu 1 5.402754 5.402753 0.194493 0.000001
107 Cu 1 5.390189 5.390188 0.219623 0.000000
108 O 2 3.232487 3.232488 -0.464976 -0.000001
109 Cu 1 5.358022 5.358022 0.283956 0.000000
110 Cu 1 5.400805 5.400807 0.198388 -0.000001
111 Cu 1 5.361988 5.361989 0.276023 -0.000001
112 O 2 3.226059 3.226059 -0.452118 0.000000
113 Cu 1 5.390432 5.390432 0.219136 0.000000
114 Cu 1 5.408484 5.408483 0.183033 0.000000
115 Cu 1 5.381681 5.381682 0.236637 -0.000001
116 Cu 1 5.400533 5.400533 0.198934 -0.000001
117 O 2 3.244346 3.244346 -0.488692 0.000000
118 Cu 1 5.318876 5.318876 0.362248 -0.000000
119 O 2 3.234554 3.234554 -0.469108 0.000000
120 Cu 1 5.368072 5.368073 0.263855 -0.000000
121 Cu 1 5.344926 5.344926 0.310147 -0.000000
122 O 2 3.230676 3.230676 -0.461352 -0.000001
123 Cu 1 5.384668 5.384668 0.230664 -0.000000
124 Cu 1 5.394799 5.394799 0.210402 -0.000000
125 Cu 1 5.392795 5.392795 0.214410 -0.000000
126 O 2 3.229165 3.229164 -0.458328 0.000001
127 Cu 1 5.387003 5.387003 0.225994 0.000000
128 Cu 1 5.393073 5.393074 0.213854 -0.000001
129 Cu 1 5.401402 5.401401 0.197197 0.000000
130 O 2 3.245265 3.245263 -0.490528 0.000001
131 Cu 1 5.364864 5.364863 0.270273 0.000000
132 Cu 1 5.373391 5.373391 0.253217 -0.000000
133 Cu 1 5.382514 5.382515 0.234971 -0.000000
134 O 2 3.223243 3.223243 -0.446486 -0.000000
135 Cu 1 5.401646 5.401646 0.196708 0.000000
136 Cu 1 5.400367 5.400368 0.199265 -0.000000
137 Cu 1 5.390540 5.390540 0.218920 0.000000
138 Cu 1 5.401626 5.401628 0.196746 -0.000002
139 O 2 3.250088 3.250087 -0.500175 0.000001
140 Cu 1 5.303174 5.303174 0.393651 0.000000
141 O 2 3.232771 3.232771 -0.465542 -0.000000
142 Cu 1 5.393649 5.393650 0.212701 -0.000001
143 Cu 1 5.389756 5.389757 0.220487 -0.000001
144 Cu 1 5.372307 5.372307 0.255386 -0.000000
145 Cu 1 5.391578 5.391578 0.216844 -0.000001
146 O 2 3.238416 3.238414 -0.476830 0.000002
147 Cu 1 5.362231 5.362232 0.275537 -0.000000
148 O 2 3.233522 3.233521 -0.467044 0.000001
149 O 2 3.239233 3.239230 -0.478463 0.000003
150 Cu 1 5.354280 5.354280 0.291440 -0.000000
151 Cu 1 5.398772 5.398771 0.202457 0.000000
152 Cu 1 5.356081 5.356082 0.287837 -0.000000
153 O 2 3.224508 3.224508 -0.449015 -0.000000
154 Cu 1 5.356107 5.356107 0.287786 -0.000000
155 O 2 3.234785 3.234784 -0.469569 0.000000
156 O 2 3.245644 3.245642 -0.491286 0.000002
157 Cu 1 5.359311 5.359311 0.281378 0.000000
158 Cu 1 5.396100 5.396100 0.207799 0.000000
159 Cu 1 5.379747 5.379747 0.240506 0.000000
160 Cu 1 5.386517 5.386517 0.226966 0.000000
161 O 2 3.225949 3.225949 -0.451898 -0.000001
162 Cu 1 5.383078 5.383078 0.233844 0.000000
163 Cu 1 5.397210 5.397209 0.205581 0.000001
164 Cu 1 5.398424 5.398425 0.203151 -0.000001
165 O 2 3.240737 3.240737 -0.481475 0.000000
166 Cu 1 5.347952 5.347952 0.304096 -0.000000
167 Cu 1 5.401208 5.401208 0.197584 0.000001
168 Cu 1 5.362461 5.362460 0.275080 0.000001
169 O 2 3.225740 3.225740 -0.451481 0.000000
170 Cu 1 5.395667 5.395666 0.208667 0.000001
171 Cu 1 5.399650 5.399650 0.200701 -0.000000
172 Cu 1 5.395748 5.395749 0.208503 -0.000000
173 Cu 1 5.382038 5.382037 0.235925 0.000001
174 O 2 3.248538 3.248539 -0.497077 -0.000001
175 Cu 1 5.307834 5.307834 0.384332 -0.000001
176 O 2 3.229992 3.229992 -0.459984 0.000000
177 O 2 3.236343 3.236345 -0.472688 -0.000002
178 Cu 1 5.339136 5.339136 0.321729 -0.000000
179 O 2 3.233011 3.233012 -0.466023 -0.000001
180 O 2 3.245003 3.245005 -0.490008 -0.000002
181 Cu 1 5.383968 5.383968 0.232065 -0.000000
182 O 2 3.228257 3.228257 -0.456514 -0.000000
183 Cu 1 5.395258 5.395258 0.209485 -0.000000
184 Cu 1 5.391559 5.391560 0.216881 -0.000001
185 Cu 1 5.368182 5.368183 0.263635 -0.000001
186 Cu 1 5.393610 5.393610 0.212780 -0.000000
187 O 2 3.247677 3.247676 -0.495353 0.000001
188 O 2 3.241163 3.241161 -0.482323 0.000002
189 Cu 1 5.373179 5.373179 0.253642 -0.000000
190 Cu 1 5.307068 5.307068 0.385864 -0.000000
191 O 2 3.236847 3.236847 -0.473694 0.000000
192 Cu 1 5.368507 5.368506 0.262987 0.000001
193 O 2 3.227322 3.227323 -0.454644 -0.000001
194 Cu 1 5.386156 5.386155 0.227688 0.000001
195 Cu 1 5.387374 5.387375 0.225251 -0.000001
196 Cu 1 5.383888 5.383888 0.232224 -0.000001
197 O 2 3.249536 3.249536 -0.499072 -0.000000
198 Cu 1 5.393165 5.393164 0.213671 0.000000
199 Cu 1 5.387581 5.387580 0.224839 0.000001
200 Cu 1 5.373429 5.373429 0.253143 0.000000
201 Cu 1 5.404013 5.404012 0.191975 0.000000
202 O 2 3.242407 3.242408 -0.484815 -0.000001
203 Cu 1 5.353434 5.353434 0.293132 0.000001
204 O 2 3.227553 3.227553 -0.455106 -0.000001
205 O 2 3.237130 3.237128 -0.474258 0.000002
206 Cu 1 5.358337 5.358337 0.283326 0.000000
207 O 2 3.222161 3.222161 -0.444322 0.000000
208 Cu 1 5.389023 5.389024 0.221953 -0.000000
209 Cu 1 5.385269 5.385268 0.229463 0.000000
210 Cu 1 5.397901 5.397900 0.204199 0.000001
211 Cu 1 5.361019 5.361018 0.277962 0.000001
212 Cu 1 5.375618 5.375618 0.248765 0.000000
213 Cu 1 5.363466 5.363466 0.273069 0.000000
214 O 2 3.244904 3.244904 -0.489808 -0.000000
215 O 2 3.239672 3.239672 -0.479344 0.000001
216 O 2 3.245887 3.245887 -0.491775 0.000000
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.700 5.700 0.000 -0.400
2 O 2 6.000 2.620 2.620 0.000 0.759
3 O 2 6.000 2.627 2.627 -0.000 0.746
4 Cu 1 11.000 5.714 5.714 0.000 -0.429
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.427
7 O 2 6.000 2.735 2.735 0.000 0.530
8 Cu 1 11.000 5.498 5.498 -0.000 0.003
9 Cu 1 11.000 5.690 5.690 0.000 -0.380
10 Cu 1 11.000 5.686 5.686 0.000 -0.373
11 Cu 1 11.000 5.691 5.691 -0.000 -0.382
12 O 2 6.000 2.621 2.621 0.000 0.759
13 Cu 1 11.000 5.714 5.714 -0.000 -0.427
14 Cu 1 11.000 5.714 5.714 -0.000 -0.427
15 O 2 6.000 2.735 2.735 0.000 0.530
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.714 5.714 0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 -0.000 0.530
20 Cu 1 11.000 5.499 5.499 -0.000 0.002
21 Cu 1 11.000 5.687 5.687 0.000 -0.374
22 Cu 1 11.000 5.689 5.689 0.000 -0.377
23 Cu 1 11.000 5.691 5.691 0.000 -0.381
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.690 5.690 -0.000 -0.381
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.628 2.628 -0.000 0.744
28 Cu 1 11.000 5.498 5.498 -0.000 0.004
29 Cu 1 11.000 5.691 5.691 0.000 -0.383
30 Cu 1 11.000 5.686 5.686 -0.000 -0.373
31 Cu 1 11.000 5.690 5.690 0.000 -0.380
32 O 2 6.000 2.620 2.620 -0.000 0.759
33 Cu 1 11.000 5.688 5.688 -0.000 -0.377
34 O 2 6.000 2.620 2.620 0.000 0.759
35 O 2 6.000 2.626 2.626 -0.000 0.747
36 Cu 1 11.000 5.714 5.714 0.000 -0.428
37 O 2 6.000 2.628 2.628 -0.000 0.744
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.427
41 O 2 6.000 2.735 2.735 0.000 0.530
42 Cu 1 11.000 5.498 5.498 0.000 0.004
43 Cu 1 11.000 5.689 5.689 0.000 -0.379
44 Cu 1 11.000 5.687 5.687 0.000 -0.375
45 Cu 1 11.000 5.692 5.692 0.000 -0.383
46 O 2 6.000 2.621 2.621 -0.000 0.759
47 Cu 1 11.000 5.696 5.696 -0.000 -0.393
48 O 2 6.000 2.620 2.620 0.000 0.759
49 Cu 1 11.000 5.714 5.714 0.000 -0.427
50 Cu 1 11.000 5.713 5.713 -0.000 -0.427
51 O 2 6.000 2.735 2.735 0.000 0.530
52 Cu 1 11.000 5.499 5.499 0.000 0.003
53 Cu 1 11.000 5.690 5.690 -0.000 -0.379
54 Cu 1 11.000 5.687 5.687 -0.000 -0.374
55 Cu 1 11.000 5.689 5.689 -0.000 -0.378
56 O 2 6.000 2.621 2.621 -0.000 0.758
57 Cu 1 11.000 5.691 5.691 0.000 -0.383
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.628 2.628 0.000 0.744
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.696 5.696 -0.000 -0.393
65 O 2 6.000 2.620 2.620 0.000 0.759
66 O 2 6.000 2.626 2.626 -0.000 0.748
67 Cu 1 11.000 5.714 5.714 0.000 -0.428
68 Cu 1 11.000 5.498 5.498 -0.000 0.004
69 Cu 1 11.000 5.690 5.690 0.000 -0.381
70 Cu 1 11.000 5.686 5.686 -0.000 -0.373
71 Cu 1 11.000 5.691 5.691 0.000 -0.382
72 O 2 6.000 2.621 2.621 -0.000 0.759
73 Cu 1 11.000 5.691 5.691 0.000 -0.381
74 Cu 1 11.000 5.692 5.692 0.000 -0.384
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.628 2.628 -0.000 0.744
77 Cu 1 11.000 5.693 5.693 0.000 -0.387
78 O 2 6.000 2.620 2.620 -0.000 0.759
79 O 2 6.000 2.626 2.626 -0.000 0.749
80 Cu 1 11.000 5.689 5.689 0.000 -0.377
81 O 2 6.000 2.627 2.627 0.000 0.746
82 Cu 1 11.000 5.691 5.691 0.000 -0.383
83 Cu 1 11.000 5.694 5.694 -0.000 -0.389
84 O 2 6.000 2.621 2.621 0.000 0.759
85 Cu 1 11.000 5.499 5.499 -0.000 0.003
86 Cu 1 11.000 5.686 5.686 -0.000 -0.372
87 Cu 1 11.000 5.691 5.691 0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.714 5.714 -0.000 -0.427
91 Cu 1 11.000 5.713 5.713 -0.000 -0.427
92 O 2 6.000 2.735 2.735 0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.714 5.714 -0.000 -0.427
95 O 2 6.000 2.735 2.735 0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.689 5.689 -0.000 -0.378
102 Cu 1 11.000 5.691 5.691 0.000 -0.381
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.427
105 Cu 1 11.000 5.498 5.498 -0.000 0.005
106 Cu 1 11.000 5.687 5.687 0.000 -0.375
107 Cu 1 11.000 5.692 5.692 0.000 -0.385
108 O 2 6.000 2.621 2.621 -0.000 0.758
109 Cu 1 11.000 5.651 5.651 -0.000 -0.301
110 Cu 1 11.000 5.669 5.669 -0.000 -0.338
111 Cu 1 11.000 5.636 5.636 -0.000 -0.272
112 O 2 6.000 2.649 2.649 0.000 0.702
113 Cu 1 11.000 5.656 5.656 -0.000 -0.312
114 Cu 1 11.000 5.684 5.684 0.000 -0.368
115 Cu 1 11.000 5.680 5.680 -0.000 -0.359
116 Cu 1 11.000 5.683 5.683 -0.000 -0.366
117 O 2 6.000 2.634 2.634 -0.000 0.731
118 Cu 1 11.000 5.580 5.580 -0.000 -0.159
119 O 2 6.000 2.657 2.657 0.000 0.686
120 Cu 1 11.000 5.685 5.685 -0.000 -0.369
121 Cu 1 11.000 5.653 5.653 -0.000 -0.306
122 O 2 6.000 2.683 2.683 -0.000 0.635
123 Cu 1 11.000 5.651 5.651 0.000 -0.302
124 Cu 1 11.000 5.674 5.674 0.000 -0.347
125 Cu 1 11.000 5.672 5.672 0.000 -0.344
126 O 2 6.000 2.652 2.652 0.000 0.696
127 Cu 1 11.000 5.661 5.661 -0.000 -0.322
128 Cu 1 11.000 5.659 5.659 -0.000 -0.318
129 Cu 1 11.000 5.700 5.700 0.000 -0.400
130 O 2 6.000 2.660 2.660 0.000 0.680
131 Cu 1 11.000 5.640 5.640 -0.000 -0.281
132 Cu 1 11.000 5.664 5.664 -0.000 -0.328
133 Cu 1 11.000 5.658 5.658 -0.000 -0.317
134 O 2 6.000 2.644 2.644 -0.000 0.711
135 Cu 1 11.000 5.661 5.661 0.000 -0.322
136 Cu 1 11.000 5.681 5.681 0.000 -0.362
137 Cu 1 11.000 5.681 5.681 -0.000 -0.362
138 Cu 1 11.000 5.691 5.691 -0.000 -0.382
139 O 2 6.000 2.660 2.660 0.000 0.679
140 Cu 1 11.000 5.549 5.549 0.000 -0.098
141 O 2 6.000 2.631 2.631 -0.000 0.739
142 Cu 1 11.000 5.660 5.660 -0.000 -0.321
143 Cu 1 11.000 5.662 5.662 -0.000 -0.323
144 Cu 1 11.000 5.685 5.685 0.000 -0.371
145 Cu 1 11.000 5.670 5.670 -0.000 -0.339
146 O 2 6.000 2.661 2.661 0.000 0.678
147 Cu 1 11.000 5.680 5.680 -0.000 -0.360
148 O 2 6.000 2.681 2.681 0.000 0.639
149 O 2 6.000 2.765 2.765 0.000 0.469
150 Cu 1 11.000 5.644 5.644 0.000 -0.288
151 Cu 1 11.000 5.670 5.670 -0.000 -0.339
152 Cu 1 11.000 5.634 5.634 -0.000 -0.267
153 O 2 6.000 2.649 2.649 -0.000 0.702
154 Cu 1 11.000 5.673 5.673 0.000 -0.345
155 O 2 6.000 2.653 2.653 0.000 0.694
156 O 2 6.000 2.739 2.739 0.000 0.522
157 Cu 1 11.000 5.669 5.669 -0.000 -0.339
158 Cu 1 11.000 5.672 5.672 -0.000 -0.345
159 Cu 1 11.000 5.664 5.664 -0.000 -0.328
160 Cu 1 11.000 5.667 5.667 0.000 -0.335
161 O 2 6.000 2.644 2.644 -0.000 0.711
162 Cu 1 11.000 5.663 5.663 0.000 -0.326
163 Cu 1 11.000 5.690 5.690 0.000 -0.379
164 Cu 1 11.000 5.697 5.697 -0.000 -0.395
165 O 2 6.000 2.656 2.656 -0.000 0.687
166 Cu 1 11.000 5.638 5.638 -0.000 -0.276
167 Cu 1 11.000 5.677 5.677 0.000 -0.353
168 Cu 1 11.000 5.641 5.641 0.000 -0.281
169 O 2 6.000 2.650 2.650 0.000 0.701
170 Cu 1 11.000 5.660 5.660 0.000 -0.320
171 Cu 1 11.000 5.681 5.681 -0.000 -0.362
172 Cu 1 11.000 5.689 5.689 -0.000 -0.378
173 Cu 1 11.000 5.671 5.671 0.000 -0.343
174 O 2 6.000 2.644 2.644 -0.000 0.711
175 Cu 1 11.000 5.565 5.565 -0.000 -0.131
176 O 2 6.000 2.675 2.675 0.000 0.649
177 O 2 6.000 2.742 2.742 -0.000 0.515
178 Cu 1 11.000 5.624 5.624 -0.000 -0.249
179 O 2 6.000 2.639 2.639 -0.000 0.722
180 O 2 6.000 2.729 2.730 -0.000 0.541
181 Cu 1 11.000 5.659 5.659 -0.000 -0.319
182 O 2 6.000 2.645 2.645 -0.000 0.709
183 Cu 1 11.000 5.659 5.659 -0.000 -0.319
184 Cu 1 11.000 5.661 5.661 -0.000 -0.321
185 Cu 1 11.000 5.670 5.670 -0.000 -0.341
186 Cu 1 11.000 5.687 5.687 -0.000 -0.373
187 O 2 6.000 2.669 2.669 0.000 0.662
188 O 2 6.000 2.729 2.729 0.000 0.542
189 Cu 1 11.000 5.685 5.685 -0.000 -0.370
190 Cu 1 11.000 5.575 5.575 -0.000 -0.151
191 O 2 6.000 2.644 2.644 0.000 0.712
192 Cu 1 11.000 5.656 5.656 0.000 -0.312
193 O 2 6.000 2.644 2.644 -0.000 0.712
194 Cu 1 11.000 5.659 5.659 0.000 -0.318
195 Cu 1 11.000 5.685 5.685 -0.000 -0.370
196 Cu 1 11.000 5.666 5.666 -0.000 -0.333
197 O 2 6.000 2.632 2.632 -0.000 0.736
198 Cu 1 11.000 5.663 5.663 0.000 -0.326
199 Cu 1 11.000 5.660 5.660 0.000 -0.321
200 Cu 1 11.000 5.691 5.691 -0.000 -0.382
201 Cu 1 11.000 5.693 5.693 0.000 -0.387
202 O 2 6.000 2.672 2.672 -0.000 0.657
203 Cu 1 11.000 5.661 5.661 0.000 -0.321
204 O 2 6.000 2.691 2.691 -0.000 0.618
205 O 2 6.000 2.749 2.749 0.000 0.503
206 Cu 1 11.000 5.647 5.647 -0.000 -0.295
207 O 2 6.000 2.642 2.642 0.000 0.716
208 Cu 1 11.000 5.651 5.651 -0.000 -0.303
209 Cu 1 11.000 5.660 5.660 0.000 -0.320
210 Cu 1 11.000 5.676 5.676 -0.000 -0.352
211 Cu 1 11.000 5.644 5.644 -0.000 -0.289
212 Cu 1 11.000 5.665 5.665 0.000 -0.329
213 Cu 1 11.000 5.644 5.644 0.000 -0.288
214 O 2 6.000 2.753 2.753 -0.000 0.494
215 O 2 6.000 2.764 2.764 0.000 0.471
216 O 2 6.000 2.731 2.731 0.000 0.538
Total Charge 0.028
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.944 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.714
109 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.721
121 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.944 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.732
128 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.718
133 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.727
136 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.727
137 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.721
151 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.718
154 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.720
159 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.731
163 2 0.010 0.010 0.010 0.010 0.011 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.944 0.945 0.945 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.721
171 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.722
178 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.730
184 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.014 0.013 0.013 0.013 0.014 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.719
192 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.013 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.729
199 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.943 0.943 0.943 0.943 0.943 4.717
200 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.723
203 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.944 0.944 0.943 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.715
211 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.943 0.944 0.944 0.944 0.944 4.718
212 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.726
25 2 0.011 0.011 0.012 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.723
73 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.725
74 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.944 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.725
107 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.714
109 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.719
111 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.721
121 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.721
123 2 0.012 0.012 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.945 0.944 0.945 0.945 4.723
127 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.732
128 2 0.010 0.010 0.010 0.010 0.010 0.051
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.718
133 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.727
136 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.727
137 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.722
140 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.721
151 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.718
154 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.013 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.720
159 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.731
163 2 0.010 0.010 0.010 0.010 0.011 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.944 0.945 0.945 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.721
171 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.722
178 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.730
184 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.716
185 2 0.014 0.013 0.013 0.013 0.014 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.945 0.945 0.945 0.945 0.945 4.723
189 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.719
192 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.013 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.729
199 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.943 0.943 0.943 0.943 0.943 4.717
200 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.723
203 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.944 0.944 0.943 0.944 4.718
209 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.715
211 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.943 0.944 0.944 0.944 0.944 4.718
212 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.342587037919657
-------- Informations at step = 40 ------------
Optimization Method = BFGS
Total Energy = -8065.3425870379
Real energy change = 0.0104151630
Predicted change in energy = -0.0036639111
Scaling factor = 0.6901230236
Step size = 0.0697126261
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 331.609
Convergence check :
Max. step size = 0.0697126261
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0134544444
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0104821093
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0017708972
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 41
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 9.3 0.01554360 -8065.3239505918 -8.07E+03
2 Broy./Diag. 0.10E+00 11.9 0.00286078 -8064.9328311145 3.91E-01
3 Broy./Diag. 0.10E+00 11.7 0.00895967 -8065.1259905324 -1.93E-01
4 Broy./Diag. 0.10E+00 11.7 0.00092539 -8065.4007235492 -2.75E-01
5 Broy./Diag. 0.10E+00 12.1 0.00191820 -8065.3971978495 3.53E-03
6 Broy./Diag. 0.10E+00 11.7 0.00077190 -8065.3924553976 4.74E-03
7 Broy./Diag. 0.10E+00 12.0 0.00091799 -8065.3605147270 3.19E-02
8 Broy./Diag. 0.10E+00 12.3 0.00033380 -8065.3376381812 2.29E-02
9 Broy./Diag. 0.10E+00 12.3 0.00018636 -8065.3371330200 5.05E-04
10 Broy./Diag. 0.10E+00 12.0 0.00023706 -8065.3421520098 -5.02E-03
11 Broy./Diag. 0.10E+00 11.7 0.00006314 -8065.3468241510 -4.67E-03
12 Broy./Diag. 0.10E+00 12.1 0.00013027 -8065.3472660121 -4.42E-04
13 Broy./Diag. 0.10E+00 11.9 0.00001167 -8065.3419068458 5.36E-03
14 Broy./Diag. 0.10E+00 12.8 0.00008290 -8065.3417035876 2.03E-04
15 Broy./Diag. 0.10E+00 12.3 0.00000706 -8065.3415850473 1.19E-04
16 Broy./Diag. 0.10E+00 12.3 0.00004633 -8065.3411958155 3.89E-04
17 Broy./Diag. 0.10E+00 12.8 0.00000773 -8065.3396111902 1.58E-03
18 Broy./Diag. 0.10E+00 11.9 0.00002022 -8065.3392571981 3.54E-04
19 Broy./Diag. 0.10E+00 12.4 0.00001232 -8065.3388261931 4.31E-04
20 Broy./Diag. 0.10E+00 13.0 0.00001121 -8065.3391007471 -2.75E-04
21 Broy./Diag. 0.10E+00 12.5 0.00001032 -8065.3390030787 9.77E-05
22 Broy./Diag. 0.10E+00 12.5 0.00000445 -8065.3385939587 4.09E-04
23 Broy./Diag. 0.10E+00 12.6 0.00000800 -8065.3383015120 2.92E-04
24 Broy./Diag. 0.10E+00 12.2 0.00000132 -8065.3381155998 1.86E-04
25 Broy./Diag. 0.10E+00 12.5 0.00000627 -8065.3383075756 -1.92E-04
26 Broy./Diag. 0.10E+00 12.6 0.00000066 -8065.3386450059 -3.37E-04
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -2015.9997265361 0.0002734639
Core density on regular grids: 2015.9999819711 -0.0000180289
Total charge density on r-space grids: 0.0002554349
Total charge density g-space grids: 0.0002554349
Overlap energy of the core charge distribution: 0.00001382505588
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.78662376453212
Hartree energy: 1542.34606974787948
Exchange-correlation energy: -1375.34170220476017
Dispersion energy: -1.57896466748574
DFT+U energy: 11.33556736409725
Total energy: -8065.33864500587060
Integrated absolute spin density : 0.0001593296
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.385164 5.385164 0.229673 -0.000000
2 O 2 3.240138 3.240138 -0.480276 -0.000000
3 O 2 3.231238 3.231237 -0.462474 0.000001
4 Cu 1 5.414508 5.414508 0.170985 0.000000
5 Cu 1 5.412825 5.412824 0.174351 0.000000
6 Cu 1 5.412974 5.412974 0.174052 0.000000
7 O 2 3.241635 3.241635 -0.483270 0.000000
8 Cu 1 5.292463 5.292463 0.415074 0.000000
9 Cu 1 5.386061 5.386061 0.227879 -0.000000
10 Cu 1 5.397730 5.397731 0.204539 -0.000000
11 Cu 1 5.386916 5.386916 0.226169 0.000000
12 O 2 3.233428 3.233428 -0.466857 0.000000
13 Cu 1 5.413046 5.413046 0.173908 0.000000
14 Cu 1 5.412810 5.412810 0.174379 0.000000
15 O 2 3.241667 3.241667 -0.483334 -0.000000
16 Cu 1 5.413526 5.413525 0.172949 0.000000
17 Cu 1 5.412860 5.412860 0.174280 0.000000
18 Cu 1 5.412708 5.412708 0.174584 0.000000
19 O 2 3.241795 3.241795 -0.483590 -0.000000
20 Cu 1 5.293286 5.293286 0.413428 0.000000
21 Cu 1 5.388661 5.388661 0.222678 -0.000000
22 Cu 1 5.386757 5.386757 0.226486 -0.000000
23 Cu 1 5.391249 5.391249 0.217502 -0.000000
24 O 2 3.233102 3.233101 -0.466203 0.000000
25 Cu 1 5.373906 5.373905 0.252189 0.000000
26 O 2 3.238921 3.238921 -0.477842 -0.000000
27 O 2 3.233310 3.233310 -0.466620 0.000000
28 Cu 1 5.291720 5.291720 0.416559 -0.000000
29 Cu 1 5.387689 5.387690 0.224621 -0.000001
30 Cu 1 5.400486 5.400486 0.199027 -0.000000
31 Cu 1 5.391023 5.391024 0.217952 -0.000001
32 O 2 3.232442 3.232441 -0.464884 0.000001
33 Cu 1 5.381446 5.381446 0.237108 0.000000
34 O 2 3.240313 3.240313 -0.480626 -0.000000
35 O 2 3.228151 3.228150 -0.456301 0.000001
36 Cu 1 5.412690 5.412690 0.174620 0.000000
37 O 2 3.229259 3.229259 -0.458518 0.000000
38 Cu 1 5.413860 5.413859 0.172281 0.000000
39 Cu 1 5.412899 5.412899 0.174201 0.000000
40 Cu 1 5.413181 5.413181 0.173639 0.000000
41 O 2 3.241546 3.241546 -0.483093 -0.000000
42 Cu 1 5.291905 5.291906 0.416189 -0.000000
43 Cu 1 5.391922 5.391922 0.216156 -0.000000
44 Cu 1 5.395885 5.395885 0.208230 -0.000001
45 Cu 1 5.389062 5.389063 0.221875 -0.000000
46 O 2 3.231658 3.231658 -0.463316 0.000000
47 Cu 1 5.384540 5.384540 0.230919 0.000000
48 O 2 3.240255 3.240256 -0.480511 -0.000000
49 Cu 1 5.413248 5.413248 0.173504 0.000000
50 Cu 1 5.411747 5.411747 0.176506 0.000000
51 O 2 3.241718 3.241717 -0.483435 0.000000
52 Cu 1 5.292739 5.292739 0.414522 -0.000000
53 Cu 1 5.385861 5.385861 0.228278 -0.000000
54 Cu 1 5.390592 5.390592 0.218816 -0.000000
55 Cu 1 5.390671 5.390671 0.218658 -0.000000
56 O 2 3.233005 3.233005 -0.466009 0.000000
57 Cu 1 5.377448 5.377447 0.245105 0.000000
58 O 2 3.239483 3.239483 -0.478966 -0.000000
59 O 2 3.234524 3.234523 -0.469047 0.000000
60 Cu 1 5.414387 5.414387 0.171227 0.000000
61 Cu 1 5.413875 5.413875 0.172250 0.000000
62 Cu 1 5.412655 5.412655 0.174691 -0.000000
63 O 2 3.241637 3.241637 -0.483274 0.000000
64 Cu 1 5.388637 5.388636 0.222727 0.000001
65 O 2 3.240269 3.240269 -0.480538 -0.000001
66 O 2 3.231175 3.231174 -0.462349 0.000001
67 Cu 1 5.412975 5.412975 0.174050 0.000000
68 Cu 1 5.291747 5.291747 0.416506 0.000000
69 Cu 1 5.389348 5.389348 0.221304 -0.000000
70 Cu 1 5.399512 5.399512 0.200976 0.000000
71 Cu 1 5.389707 5.389708 0.220585 -0.000001
72 O 2 3.232113 3.232113 -0.464226 0.000000
73 Cu 1 5.387998 5.387998 0.224003 -0.000000
74 Cu 1 5.374344 5.374344 0.251312 0.000000
75 O 2 3.239618 3.239618 -0.479236 -0.000000
76 O 2 3.230170 3.230169 -0.460339 0.000001
77 Cu 1 5.383495 5.383495 0.233010 -0.000000
78 O 2 3.239978 3.239979 -0.479957 -0.000000
79 O 2 3.233589 3.233588 -0.467177 0.000001
80 Cu 1 5.392174 5.392174 0.215652 -0.000000
81 O 2 3.228707 3.228707 -0.457414 0.000000
82 Cu 1 5.390299 5.390300 0.219401 -0.000001
83 Cu 1 5.388759 5.388759 0.222482 0.000000
84 O 2 3.240745 3.240745 -0.481489 -0.000000
85 Cu 1 5.292743 5.292743 0.414515 0.000000
86 Cu 1 5.395926 5.395926 0.208148 -0.000000
87 Cu 1 5.388376 5.388376 0.223247 -0.000000
88 O 2 3.233138 3.233138 -0.466277 0.000000
89 Cu 1 5.414360 5.414359 0.171281 0.000001
90 Cu 1 5.412498 5.412498 0.175003 0.000000
91 Cu 1 5.412363 5.412363 0.175274 0.000000
92 O 2 3.241680 3.241681 -0.483361 -0.000001
93 Cu 1 5.413444 5.413443 0.173113 0.000000
94 Cu 1 5.412934 5.412934 0.174132 0.000000
95 O 2 3.241708 3.241708 -0.483416 -0.000000
96 Cu 1 5.413974 5.413974 0.172053 0.000000
97 Cu 1 5.413832 5.413831 0.172337 0.000000
98 Cu 1 5.413040 5.413039 0.173921 0.000000
99 O 2 3.241538 3.241538 -0.483076 0.000000
100 Cu 1 5.291895 5.291895 0.416210 -0.000000
101 Cu 1 5.391812 5.391812 0.216376 -0.000000
102 Cu 1 5.390047 5.390047 0.219907 -0.000000
103 O 2 3.233254 3.233253 -0.466507 0.000000
104 Cu 1 5.412972 5.412972 0.174056 0.000000
105 Cu 1 5.290894 5.290894 0.418212 0.000000
106 Cu 1 5.402959 5.402959 0.194082 -0.000001
107 Cu 1 5.390064 5.390065 0.219871 -0.000000
108 O 2 3.232353 3.232352 -0.464705 0.000001
109 Cu 1 5.356849 5.356849 0.286303 -0.000000
110 Cu 1 5.400901 5.400901 0.198198 0.000000
111 Cu 1 5.363453 5.363453 0.273093 0.000000
112 O 2 3.225673 3.225673 -0.451346 0.000000
113 Cu 1 5.390627 5.390627 0.218746 -0.000001
114 Cu 1 5.407602 5.407602 0.184796 0.000000
115 Cu 1 5.381437 5.381437 0.237127 -0.000000
116 Cu 1 5.400106 5.400105 0.199789 0.000001
117 O 2 3.243903 3.243902 -0.487805 0.000000
118 Cu 1 5.319141 5.319141 0.361718 -0.000000
119 O 2 3.234272 3.234271 -0.468542 0.000001
120 Cu 1 5.366838 5.366837 0.266325 0.000000
121 Cu 1 5.346309 5.346309 0.307381 0.000000
122 O 2 3.230677 3.230677 -0.461355 0.000000
123 Cu 1 5.385701 5.385701 0.228598 0.000000
124 Cu 1 5.394668 5.394668 0.210664 0.000000
125 Cu 1 5.392803 5.392803 0.214394 0.000000
126 O 2 3.229145 3.229146 -0.458291 -0.000000
127 Cu 1 5.387598 5.387597 0.224805 0.000000
128 Cu 1 5.393112 5.393112 0.213775 0.000000
129 Cu 1 5.400553 5.400553 0.198894 0.000000
130 O 2 3.244740 3.244741 -0.489480 -0.000001
131 Cu 1 5.364652 5.364653 0.270695 -0.000000
132 Cu 1 5.373589 5.373589 0.252823 0.000000
133 Cu 1 5.381021 5.381021 0.237957 0.000000
134 O 2 3.223762 3.223762 -0.447524 0.000000
135 Cu 1 5.402155 5.402156 0.195689 -0.000000
136 Cu 1 5.399931 5.399930 0.200140 0.000001
137 Cu 1 5.390062 5.390062 0.219877 0.000000
138 Cu 1 5.400606 5.400605 0.198789 0.000001
139 O 2 3.250076 3.250076 -0.500152 -0.000001
140 Cu 1 5.303452 5.303452 0.393096 -0.000000
141 O 2 3.232151 3.232150 -0.464301 0.000001
142 Cu 1 5.393561 5.393560 0.212879 0.000000
143 Cu 1 5.389720 5.389720 0.220560 0.000001
144 Cu 1 5.372021 5.372021 0.255958 0.000000
145 Cu 1 5.391954 5.391953 0.216093 0.000001
146 O 2 3.239209 3.239209 -0.478418 -0.000001
147 Cu 1 5.360972 5.360972 0.278055 0.000000
148 O 2 3.233546 3.233546 -0.467092 -0.000000
149 O 2 3.239211 3.239212 -0.478423 -0.000001
150 Cu 1 5.354477 5.354477 0.291046 0.000000
151 Cu 1 5.399251 5.399252 0.201497 -0.000000
152 Cu 1 5.356209 5.356209 0.287582 -0.000000
153 O 2 3.224322 3.224322 -0.448645 0.000000
154 Cu 1 5.355532 5.355533 0.288935 -0.000000
155 O 2 3.234717 3.234717 -0.469434 -0.000000
156 O 2 3.245670 3.245672 -0.491342 -0.000002
157 Cu 1 5.358792 5.358792 0.282416 -0.000000
158 Cu 1 5.395096 5.395097 0.209807 -0.000000
159 Cu 1 5.378775 5.378774 0.242451 0.000000
160 Cu 1 5.387876 5.387876 0.224247 0.000000
161 O 2 3.226480 3.226480 -0.452959 -0.000000
162 Cu 1 5.384174 5.384174 0.231651 0.000000
163 Cu 1 5.398467 5.398467 0.203066 -0.000000
164 Cu 1 5.398428 5.398428 0.203144 0.000001
165 O 2 3.240511 3.240511 -0.481022 -0.000000
166 Cu 1 5.348763 5.348764 0.302473 -0.000000
167 Cu 1 5.400493 5.400494 0.199013 -0.000000
168 Cu 1 5.362324 5.362325 0.275351 -0.000001
169 O 2 3.225265 3.225264 -0.450529 0.000000
170 Cu 1 5.396170 5.396170 0.207660 -0.000001
171 Cu 1 5.401779 5.401779 0.196442 -0.000000
172 Cu 1 5.395663 5.395663 0.208675 0.000000
173 Cu 1 5.382463 5.382462 0.235075 0.000000
174 O 2 3.248284 3.248284 -0.496568 0.000000
175 Cu 1 5.307743 5.307743 0.384515 0.000000
176 O 2 3.229236 3.229236 -0.458472 0.000000
177 O 2 3.236472 3.236473 -0.472945 -0.000000
178 Cu 1 5.340952 5.340952 0.318096 -0.000000
179 O 2 3.232840 3.232839 -0.465680 0.000001
180 O 2 3.244771 3.244771 -0.489542 0.000001
181 Cu 1 5.383179 5.383178 0.233643 0.000000
182 O 2 3.227881 3.227881 -0.455763 0.000000
183 Cu 1 5.395499 5.395499 0.209002 0.000000
184 Cu 1 5.391908 5.391907 0.216186 0.000001
185 Cu 1 5.367948 5.367947 0.264104 0.000001
186 Cu 1 5.393733 5.393732 0.212535 0.000001
187 O 2 3.247272 3.247273 -0.494544 -0.000001
188 O 2 3.241360 3.241361 -0.482721 -0.000001
189 Cu 1 5.373907 5.373907 0.252186 0.000000
190 Cu 1 5.306904 5.306904 0.386192 0.000000
191 O 2 3.236647 3.236647 -0.473295 -0.000000
192 Cu 1 5.367034 5.367034 0.265933 -0.000000
193 O 2 3.227616 3.227616 -0.455232 0.000000
194 Cu 1 5.386406 5.386406 0.227189 -0.000000
195 Cu 1 5.388194 5.388193 0.223613 0.000001
196 Cu 1 5.382602 5.382601 0.234798 0.000001
197 O 2 3.249879 3.249880 -0.499759 -0.000000
198 Cu 1 5.393128 5.393128 0.213744 0.000000
199 Cu 1 5.387307 5.387308 0.225385 -0.000001
200 Cu 1 5.373753 5.373753 0.252495 0.000000
201 Cu 1 5.403489 5.403489 0.193022 0.000000
202 O 2 3.241881 3.241881 -0.483762 -0.000000
203 Cu 1 5.355565 5.355565 0.288869 0.000000
204 O 2 3.227410 3.227410 -0.454820 0.000000
205 O 2 3.237669 3.237672 -0.475341 -0.000003
206 Cu 1 5.358023 5.358024 0.283953 -0.000001
207 O 2 3.221900 3.221899 -0.443799 0.000001
208 Cu 1 5.389421 5.389421 0.221158 -0.000001
209 Cu 1 5.385235 5.385235 0.229530 -0.000000
210 Cu 1 5.398107 5.398107 0.203786 -0.000000
211 Cu 1 5.359890 5.359891 0.280219 -0.000000
212 Cu 1 5.375195 5.375196 0.249609 -0.000000
213 Cu 1 5.362828 5.362829 0.274342 -0.000001
214 O 2 3.244723 3.244725 -0.489448 -0.000002
215 O 2 3.239981 3.239983 -0.479964 -0.000002
216 O 2 3.245407 3.245408 -0.490815 -0.000001
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.699 5.699 -0.000 -0.399
2 O 2 6.000 2.620 2.620 -0.000 0.759
3 O 2 6.000 2.627 2.627 0.000 0.746
4 Cu 1 11.000 5.714 5.714 -0.000 -0.429
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.003
9 Cu 1 11.000 5.690 5.690 0.000 -0.381
10 Cu 1 11.000 5.686 5.686 -0.000 -0.373
11 Cu 1 11.000 5.691 5.691 0.000 -0.381
12 O 2 6.000 2.621 2.621 0.000 0.759
13 Cu 1 11.000 5.714 5.714 0.000 -0.428
14 Cu 1 11.000 5.714 5.714 0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.714 5.714 0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 -0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.687 5.687 -0.000 -0.374
22 Cu 1 11.000 5.689 5.689 -0.000 -0.377
23 Cu 1 11.000 5.691 5.691 -0.000 -0.381
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.691 5.691 0.000 -0.382
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.628 2.628 0.000 0.744
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.691 5.691 -0.000 -0.382
30 Cu 1 11.000 5.686 5.686 -0.000 -0.373
31 Cu 1 11.000 5.690 5.690 -0.000 -0.380
32 O 2 6.000 2.621 2.621 0.000 0.759
33 Cu 1 11.000 5.689 5.689 0.000 -0.378
34 O 2 6.000 2.620 2.620 -0.000 0.759
35 O 2 6.000 2.626 2.626 0.000 0.747
36 Cu 1 11.000 5.714 5.714 0.000 -0.428
37 O 2 6.000 2.628 2.628 0.000 0.744
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.427
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.498 5.498 0.000 0.004
43 Cu 1 11.000 5.689 5.689 -0.000 -0.379
44 Cu 1 11.000 5.687 5.687 -0.000 -0.374
45 Cu 1 11.000 5.692 5.692 -0.000 -0.383
46 O 2 6.000 2.621 2.621 0.000 0.759
47 Cu 1 11.000 5.696 5.696 0.000 -0.393
48 O 2 6.000 2.620 2.620 -0.000 0.759
49 Cu 1 11.000 5.714 5.714 0.000 -0.427
50 Cu 1 11.000 5.713 5.713 0.000 -0.427
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.499 5.499 -0.000 0.003
53 Cu 1 11.000 5.689 5.689 0.000 -0.379
54 Cu 1 11.000 5.687 5.687 -0.000 -0.374
55 Cu 1 11.000 5.689 5.689 -0.000 -0.378
56 O 2 6.000 2.621 2.621 0.000 0.759
57 Cu 1 11.000 5.692 5.692 -0.000 -0.383
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.628 2.628 0.000 0.744
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.697 5.697 0.000 -0.393
65 O 2 6.000 2.620 2.620 -0.000 0.759
66 O 2 6.000 2.626 2.626 0.000 0.747
67 Cu 1 11.000 5.714 5.714 0.000 -0.428
68 Cu 1 11.000 5.498 5.498 0.000 0.004
69 Cu 1 11.000 5.690 5.690 -0.000 -0.381
70 Cu 1 11.000 5.686 5.686 -0.000 -0.373
71 Cu 1 11.000 5.691 5.691 -0.000 -0.382
72 O 2 6.000 2.621 2.621 0.000 0.759
73 Cu 1 11.000 5.691 5.691 -0.000 -0.381
74 Cu 1 11.000 5.693 5.693 -0.000 -0.386
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.628 2.628 0.000 0.744
77 Cu 1 11.000 5.694 5.694 0.000 -0.387
78 O 2 6.000 2.620 2.620 -0.000 0.759
79 O 2 6.000 2.625 2.625 0.000 0.749
80 Cu 1 11.000 5.689 5.689 0.000 -0.377
81 O 2 6.000 2.627 2.627 -0.000 0.745
82 Cu 1 11.000 5.691 5.691 -0.000 -0.383
83 Cu 1 11.000 5.694 5.694 0.000 -0.388
84 O 2 6.000 2.621 2.621 -0.000 0.759
85 Cu 1 11.000 5.499 5.499 0.000 0.003
86 Cu 1 11.000 5.686 5.686 0.000 -0.372
87 Cu 1 11.000 5.690 5.690 -0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.759
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.714 5.714 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.714 5.714 0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.498 5.498 -0.000 0.003
101 Cu 1 11.000 5.689 5.689 -0.000 -0.378
102 Cu 1 11.000 5.691 5.691 0.000 -0.381
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.498 5.498 0.000 0.005
106 Cu 1 11.000 5.687 5.687 -0.000 -0.375
107 Cu 1 11.000 5.692 5.692 -0.000 -0.385
108 O 2 6.000 2.621 2.621 0.000 0.758
109 Cu 1 11.000 5.649 5.649 0.000 -0.299
110 Cu 1 11.000 5.669 5.669 0.000 -0.339
111 Cu 1 11.000 5.638 5.638 0.000 -0.276
112 O 2 6.000 2.648 2.648 0.000 0.703
113 Cu 1 11.000 5.656 5.656 -0.000 -0.313
114 Cu 1 11.000 5.683 5.683 0.000 -0.365
115 Cu 1 11.000 5.680 5.680 -0.000 -0.359
116 Cu 1 11.000 5.683 5.683 -0.000 -0.365
117 O 2 6.000 2.633 2.633 0.000 0.734
118 Cu 1 11.000 5.580 5.580 0.000 -0.161
119 O 2 6.000 2.655 2.655 0.000 0.690
120 Cu 1 11.000 5.682 5.682 0.000 -0.365
121 Cu 1 11.000 5.656 5.656 0.000 -0.312
122 O 2 6.000 2.683 2.683 0.000 0.635
123 Cu 1 11.000 5.652 5.652 -0.000 -0.304
124 Cu 1 11.000 5.673 5.673 0.000 -0.346
125 Cu 1 11.000 5.672 5.672 0.000 -0.345
126 O 2 6.000 2.651 2.651 -0.000 0.697
127 Cu 1 11.000 5.661 5.661 -0.000 -0.322
128 Cu 1 11.000 5.659 5.659 0.000 -0.319
129 Cu 1 11.000 5.697 5.697 0.000 -0.395
130 O 2 6.000 2.659 2.659 -0.000 0.682
131 Cu 1 11.000 5.641 5.641 0.000 -0.282
132 Cu 1 11.000 5.664 5.664 -0.000 -0.328
133 Cu 1 11.000 5.657 5.657 0.000 -0.314
134 O 2 6.000 2.646 2.646 0.000 0.708
135 Cu 1 11.000 5.661 5.661 -0.000 -0.322
136 Cu 1 11.000 5.680 5.680 0.000 -0.359
137 Cu 1 11.000 5.680 5.680 0.000 -0.360
138 Cu 1 11.000 5.690 5.690 0.000 -0.379
139 O 2 6.000 2.661 2.661 -0.000 0.677
140 Cu 1 11.000 5.550 5.550 0.000 -0.100
141 O 2 6.000 2.628 2.628 0.000 0.744
142 Cu 1 11.000 5.661 5.661 0.000 -0.321
143 Cu 1 11.000 5.662 5.662 0.000 -0.324
144 Cu 1 11.000 5.685 5.685 -0.000 -0.369
145 Cu 1 11.000 5.671 5.671 0.000 -0.341
146 O 2 6.000 2.663 2.663 -0.000 0.674
147 Cu 1 11.000 5.677 5.677 0.000 -0.355
148 O 2 6.000 2.680 2.680 -0.000 0.639
149 O 2 6.000 2.765 2.765 -0.000 0.469
150 Cu 1 11.000 5.645 5.645 -0.000 -0.290
151 Cu 1 11.000 5.671 5.671 0.000 -0.342
152 Cu 1 11.000 5.634 5.634 -0.000 -0.268
153 O 2 6.000 2.649 2.649 0.000 0.703
154 Cu 1 11.000 5.671 5.671 -0.000 -0.343
155 O 2 6.000 2.653 2.653 0.000 0.694
156 O 2 6.000 2.736 2.736 -0.000 0.529
157 Cu 1 11.000 5.668 5.668 0.000 -0.336
158 Cu 1 11.000 5.671 5.671 0.000 -0.342
159 Cu 1 11.000 5.663 5.663 0.000 -0.325
160 Cu 1 11.000 5.670 5.670 0.000 -0.340
161 O 2 6.000 2.646 2.646 0.000 0.709
162 Cu 1 11.000 5.664 5.664 -0.000 -0.328
163 Cu 1 11.000 5.691 5.691 -0.000 -0.382
164 Cu 1 11.000 5.697 5.697 -0.000 -0.394
165 O 2 6.000 2.656 2.656 -0.000 0.687
166 Cu 1 11.000 5.639 5.639 0.000 -0.278
167 Cu 1 11.000 5.675 5.675 0.000 -0.350
168 Cu 1 11.000 5.640 5.640 -0.000 -0.279
169 O 2 6.000 2.649 2.649 0.000 0.702
170 Cu 1 11.000 5.661 5.661 -0.000 -0.321
171 Cu 1 11.000 5.682 5.682 -0.000 -0.365
172 Cu 1 11.000 5.690 5.690 0.000 -0.379
173 Cu 1 11.000 5.672 5.672 -0.000 -0.344
174 O 2 6.000 2.644 2.644 0.000 0.711
175 Cu 1 11.000 5.566 5.566 0.000 -0.132
176 O 2 6.000 2.673 2.673 0.000 0.654
177 O 2 6.000 2.742 2.742 -0.000 0.515
178 Cu 1 11.000 5.629 5.629 0.000 -0.258
179 O 2 6.000 2.641 2.641 0.000 0.719
180 O 2 6.000 2.728 2.728 0.000 0.543
181 Cu 1 11.000 5.659 5.659 -0.000 -0.318
182 O 2 6.000 2.644 2.644 0.000 0.711
183 Cu 1 11.000 5.660 5.660 0.000 -0.319
184 Cu 1 11.000 5.662 5.662 0.000 -0.324
185 Cu 1 11.000 5.671 5.671 0.000 -0.341
186 Cu 1 11.000 5.686 5.686 0.000 -0.373
187 O 2 6.000 2.669 2.669 -0.000 0.661
188 O 2 6.000 2.728 2.728 -0.000 0.543
189 Cu 1 11.000 5.687 5.687 -0.000 -0.374
190 Cu 1 11.000 5.577 5.577 0.000 -0.154
191 O 2 6.000 2.644 2.644 0.000 0.713
192 Cu 1 11.000 5.655 5.655 0.000 -0.311
193 O 2 6.000 2.646 2.646 0.000 0.709
194 Cu 1 11.000 5.660 5.660 -0.000 -0.319
195 Cu 1 11.000 5.688 5.688 0.000 -0.375
196 Cu 1 11.000 5.665 5.665 0.000 -0.331
197 O 2 6.000 2.632 2.632 -0.000 0.735
198 Cu 1 11.000 5.663 5.663 0.000 -0.325
199 Cu 1 11.000 5.660 5.660 -0.000 -0.320
200 Cu 1 11.000 5.692 5.692 -0.000 -0.384
201 Cu 1 11.000 5.692 5.692 -0.000 -0.384
202 O 2 6.000 2.672 2.672 -0.000 0.657
203 Cu 1 11.000 5.664 5.664 0.000 -0.328
204 O 2 6.000 2.691 2.691 -0.000 0.618
205 O 2 6.000 2.749 2.749 -0.000 0.502
206 Cu 1 11.000 5.647 5.647 0.000 -0.294
207 O 2 6.000 2.641 2.641 0.000 0.718
208 Cu 1 11.000 5.651 5.651 0.000 -0.303
209 Cu 1 11.000 5.661 5.661 0.000 -0.321
210 Cu 1 11.000 5.676 5.676 0.000 -0.352
211 Cu 1 11.000 5.644 5.644 -0.000 -0.288
212 Cu 1 11.000 5.663 5.663 -0.000 -0.327
213 Cu 1 11.000 5.643 5.643 -0.000 -0.286
214 O 2 6.000 2.751 2.751 -0.000 0.499
215 O 2 6.000 2.765 2.765 -0.000 0.471
216 O 2 6.000 2.729 2.729 -0.000 0.541
Total Charge 0.028
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.011 0.011 0.012 0.011 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.944 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.012 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.721
121 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.720
123 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.944 0.944 0.944 0.945 4.722
127 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.731
128 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.718
133 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.727
136 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.946 0.946 0.946 0.946 0.946 4.728
137 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.721
140 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.721
151 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.718
154 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.720
159 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.731
163 2 0.010 0.010 0.010 0.010 0.011 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.944 0.944 0.944 0.944 0.945 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.722
178 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.729
184 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.715
185 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.722
189 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.718
192 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.729
199 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.943 0.943 0.943 0.943 0.943 4.717
200 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.728
201 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.723
203 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.715
211 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.718
212 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.011 0.011 0.012 0.011 0.011 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.944 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.012 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.721
121 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.720
123 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.945 0.944 0.944 0.944 0.945 4.722
127 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.731
128 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.718
133 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.945 0.945 0.945 0.945 0.945 4.727
136 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.946 0.946 0.946 0.946 0.946 4.728
137 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.721
140 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.721
151 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.944 0.944 0.944 0.944 0.944 4.718
152 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.718
154 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.720
159 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.731
163 2 0.010 0.010 0.010 0.010 0.011 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.944 0.944 0.944 0.944 0.944 4.718
166 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.944 0.944 0.944 0.944 0.945 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.722
178 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.729
184 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.715
185 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.722
189 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.718
192 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.729
199 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.943 0.943 0.943 0.943 0.943 4.717
200 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.728
201 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.723
203 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.724
208 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.715
211 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.718
212 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.338659330647715
-------- Informations at step = 41 ------------
Optimization Method = BFGS
Total Energy = -8065.3386593306
Real energy change = 0.0039277073
Predicted change in energy = -0.0017207046
Scaling factor = 0.6901230236
Step size = 0.0332282096
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 334.995
Convergence check :
Max. step size = 0.0332282096
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0076522427
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0093668084
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0017208168
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 42
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 9.1 0.01387526 -8065.3290898987 -8.07E+03
2 Broy./Diag. 0.10E+00 11.6 0.00244158 -8065.9375238053 -6.08E-01
3 Broy./Diag. 0.10E+00 12.1 0.00760964 -8065.6476936903 2.90E-01
4 Broy./Diag. 0.10E+00 11.5 0.00098931 -8065.2369583905 4.11E-01
5 Broy./Diag. 0.10E+00 11.6 0.00160618 -8065.2362578799 7.01E-04
6 Broy./Diag. 0.10E+00 11.7 0.00080527 -8065.2504676493 -1.42E-02
7 Broy./Diag. 0.10E+00 11.7 0.00092823 -8065.3021319875 -5.17E-02
8 Broy./Diag. 0.10E+00 12.0 0.00041464 -8065.3372743253 -3.51E-02
9 Broy./Diag. 0.10E+00 11.8 0.00019725 -8065.3327252873 4.55E-03
10 Broy./Diag. 0.10E+00 12.3 0.00027378 -8065.3221003575 1.06E-02
11 Broy./Diag. 0.10E+00 12.1 0.00006797 -8065.3138229011 8.28E-03
12 Broy./Diag. 0.10E+00 11.9 0.00010361 -8065.3143615402 -5.39E-04
13 Broy./Diag. 0.10E+00 12.3 0.00001257 -8065.3226426724 -8.28E-03
14 Broy./Diag. 0.10E+00 12.1 0.00007694 -8065.3225601487 8.25E-05
15 Broy./Diag. 0.10E+00 12.4 0.00000719 -8065.3219986425 5.62E-04
16 Broy./Diag. 0.10E+00 12.7 0.00003856 -8065.3223640432 -3.65E-04
17 Broy./Diag. 0.10E+00 12.5 0.00000726 -8065.3240258450 -1.66E-03
18 Broy./Diag. 0.10E+00 12.5 0.00001449 -8065.3245882684 -5.62E-04
19 Broy./Diag. 0.10E+00 12.7 0.00000958 -8065.3251010679 -5.13E-04
20 Broy./Diag. 0.10E+00 12.0 0.00000735 -8065.3245813472 5.20E-04
21 Broy./Diag. 0.10E+00 12.3 0.00000890 -8065.3246254979 -4.42E-05
22 Broy./Diag. 0.10E+00 12.7 0.00000481 -8065.3252030155 -5.78E-04
23 Broy./Diag. 0.10E+00 12.5 0.00000919 -8065.3255214506 -3.18E-04
24 Broy./Diag. 0.10E+00 12.5 0.00000162 -8065.3256251803 -1.04E-04
25 Broy./Diag. 0.10E+00 13.5 0.00000726 -8065.3253538798 2.71E-04
26 Broy./Diag. 0.10E+00 13.1 0.00000095 -8065.3249318422 4.22E-04
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -2015.9997263235 0.0002736765
Core density on regular grids: 2015.9999819725 -0.0000180275
Total charge density on r-space grids: 0.0002556490
Total charge density g-space grids: 0.0002556490
Overlap energy of the core charge distribution: 0.00001397401720
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.88963830511466
Hartree energy: 1542.29268691040102
Exchange-correlation energy: -1375.38333042745489
Dispersion energy: -1.58076558487457
DFT+U energy: 11.34307781575133
Total energy: -8065.32493184223495
Integrated absolute spin density : 0.0002832318
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.384565 5.384565 0.230870 0.000000
2 O 2 3.239988 3.239988 -0.479976 0.000000
3 O 2 3.231201 3.231202 -0.462403 -0.000001
4 Cu 1 5.414493 5.414493 0.171013 -0.000000
5 Cu 1 5.412835 5.412836 0.174329 -0.000001
6 Cu 1 5.413037 5.413038 0.173925 -0.000000
7 O 2 3.241627 3.241627 -0.483255 0.000000
8 Cu 1 5.292506 5.292506 0.414988 -0.000000
9 Cu 1 5.386246 5.386246 0.227508 -0.000000
10 Cu 1 5.397829 5.397828 0.204343 0.000001
11 Cu 1 5.387147 5.387147 0.225707 -0.000000
12 O 2 3.233153 3.233153 -0.466306 -0.000000
13 Cu 1 5.413045 5.413046 0.173909 -0.000000
14 Cu 1 5.412909 5.412909 0.174182 -0.000001
15 O 2 3.241660 3.241660 -0.483320 0.000001
16 Cu 1 5.413518 5.413518 0.172964 -0.000000
17 Cu 1 5.412817 5.412818 0.174365 -0.000000
18 Cu 1 5.412752 5.412752 0.174495 -0.000000
19 O 2 3.241801 3.241801 -0.483602 0.000000
20 Cu 1 5.293252 5.293251 0.413497 0.000000
21 Cu 1 5.388597 5.388596 0.222807 0.000001
22 Cu 1 5.386549 5.386549 0.226902 0.000001
23 Cu 1 5.391362 5.391362 0.217277 0.000000
24 O 2 3.233183 3.233183 -0.466366 -0.000001
25 Cu 1 5.374471 5.374472 0.251058 -0.000001
26 O 2 3.239052 3.239052 -0.478104 0.000000
27 O 2 3.233176 3.233176 -0.466351 0.000000
28 Cu 1 5.291723 5.291723 0.416553 0.000000
29 Cu 1 5.388397 5.388396 0.223208 0.000001
30 Cu 1 5.400924 5.400924 0.198151 0.000000
31 Cu 1 5.391116 5.391115 0.217769 0.000001
32 O 2 3.232161 3.232162 -0.464323 -0.000001
33 Cu 1 5.382333 5.382333 0.235333 -0.000000
34 O 2 3.240344 3.240344 -0.480688 0.000000
35 O 2 3.227778 3.227779 -0.455556 -0.000001
36 Cu 1 5.412692 5.412692 0.174616 -0.000000
37 O 2 3.229394 3.229395 -0.458789 -0.000001
38 Cu 1 5.413906 5.413907 0.172187 -0.000000
39 Cu 1 5.412787 5.412788 0.174425 -0.000001
40 Cu 1 5.413210 5.413210 0.173580 -0.000001
41 O 2 3.241554 3.241553 -0.483107 0.000000
42 Cu 1 5.291937 5.291937 0.416126 -0.000000
43 Cu 1 5.392300 5.392300 0.215400 0.000001
44 Cu 1 5.396310 5.396309 0.207381 0.000001
45 Cu 1 5.389224 5.389224 0.221552 -0.000000
46 O 2 3.231393 3.231393 -0.462786 -0.000001
47 Cu 1 5.384670 5.384670 0.230660 -0.000000
48 O 2 3.240186 3.240186 -0.480372 0.000000
49 Cu 1 5.413299 5.413299 0.173402 -0.000000
50 Cu 1 5.411743 5.411743 0.176514 -0.000000
51 O 2 3.241735 3.241735 -0.483470 0.000001
52 Cu 1 5.292849 5.292849 0.414302 -0.000000
53 Cu 1 5.385591 5.385591 0.228817 0.000000
54 Cu 1 5.390781 5.390780 0.218439 0.000001
55 Cu 1 5.391177 5.391177 0.217646 0.000000
56 O 2 3.232856 3.232856 -0.465712 -0.000000
57 Cu 1 5.378053 5.378054 0.243894 -0.000001
58 O 2 3.239463 3.239462 -0.478926 0.000001
59 O 2 3.234413 3.234413 -0.468827 -0.000000
60 Cu 1 5.414384 5.414384 0.171231 0.000000
61 Cu 1 5.413950 5.413950 0.172101 -0.000000
62 Cu 1 5.412772 5.412772 0.174456 0.000000
63 O 2 3.241624 3.241624 -0.483248 -0.000001
64 Cu 1 5.388796 5.388798 0.222405 -0.000002
65 O 2 3.240267 3.240266 -0.480533 0.000001
66 O 2 3.231469 3.231469 -0.462937 -0.000000
67 Cu 1 5.412997 5.412998 0.174005 -0.000000
68 Cu 1 5.291765 5.291764 0.416471 0.000000
69 Cu 1 5.389816 5.389816 0.220368 0.000000
70 Cu 1 5.400423 5.400422 0.199155 0.000000
71 Cu 1 5.389787 5.389786 0.220427 0.000001
72 O 2 3.231949 3.231950 -0.463899 -0.000001
73 Cu 1 5.388039 5.388040 0.223921 -0.000000
74 Cu 1 5.375860 5.375861 0.248278 -0.000001
75 O 2 3.239706 3.239705 -0.479411 0.000001
76 O 2 3.230209 3.230210 -0.460419 -0.000001
77 Cu 1 5.384392 5.384393 0.231215 -0.000001
78 O 2 3.239952 3.239952 -0.479904 0.000001
79 O 2 3.233649 3.233648 -0.467297 0.000000
80 Cu 1 5.393183 5.393183 0.213634 0.000000
81 O 2 3.228863 3.228863 -0.457727 0.000000
82 Cu 1 5.390797 5.390796 0.218407 0.000001
83 Cu 1 5.388752 5.388752 0.222496 -0.000000
84 O 2 3.240616 3.240616 -0.481231 0.000000
85 Cu 1 5.292744 5.292744 0.414512 -0.000000
86 Cu 1 5.396328 5.396327 0.207345 0.000001
87 Cu 1 5.388890 5.388890 0.222220 0.000000
88 O 2 3.233038 3.233039 -0.466077 -0.000000
89 Cu 1 5.414400 5.414401 0.171199 -0.000001
90 Cu 1 5.412557 5.412558 0.174885 -0.000000
91 Cu 1 5.412454 5.412455 0.175091 -0.000001
92 O 2 3.241680 3.241678 -0.483358 0.000001
93 Cu 1 5.413503 5.413503 0.172994 -0.000001
94 Cu 1 5.412978 5.412978 0.174044 -0.000000
95 O 2 3.241699 3.241699 -0.483398 0.000000
96 Cu 1 5.414089 5.414089 0.171822 -0.000000
97 Cu 1 5.413759 5.413759 0.172481 -0.000000
98 Cu 1 5.413127 5.413127 0.173746 -0.000000
99 O 2 3.241518 3.241518 -0.483035 -0.000000
100 Cu 1 5.291819 5.291819 0.416362 0.000001
101 Cu 1 5.391942 5.391941 0.216117 0.000001
102 Cu 1 5.390101 5.390101 0.219798 0.000000
103 O 2 3.233040 3.233041 -0.466081 -0.000001
104 Cu 1 5.412985 5.412986 0.174030 -0.000001
105 Cu 1 5.290866 5.290867 0.418267 -0.000000
106 Cu 1 5.403552 5.403551 0.192897 0.000001
107 Cu 1 5.389809 5.389808 0.220383 0.000000
108 O 2 3.232026 3.232027 -0.464054 -0.000001
109 Cu 1 5.353901 5.353900 0.292199 0.000000
110 Cu 1 5.401621 5.401621 0.196758 -0.000000
111 Cu 1 5.366445 5.366446 0.267110 -0.000001
112 O 2 3.225321 3.225320 -0.450641 0.000000
113 Cu 1 5.391047 5.391047 0.217906 0.000001
114 Cu 1 5.406174 5.406174 0.187652 -0.000000
115 Cu 1 5.380634 5.380634 0.238731 -0.000000
116 Cu 1 5.397981 5.397981 0.204038 -0.000001
117 O 2 3.243504 3.243504 -0.487008 0.000000
118 Cu 1 5.320628 5.320628 0.358743 0.000000
119 O 2 3.233705 3.233706 -0.467411 -0.000001
120 Cu 1 5.363749 5.363749 0.272502 -0.000000
121 Cu 1 5.351198 5.351198 0.297604 0.000000
122 O 2 3.231019 3.231018 -0.462037 0.000000
123 Cu 1 5.388342 5.388342 0.223317 -0.000000
124 Cu 1 5.394189 5.394189 0.211622 0.000000
125 Cu 1 5.393916 5.393916 0.212168 -0.000001
126 O 2 3.229028 3.229028 -0.458057 0.000000
127 Cu 1 5.388451 5.388451 0.223098 -0.000000
128 Cu 1 5.394025 5.394026 0.211949 -0.000001
129 Cu 1 5.398506 5.398507 0.202988 -0.000001
130 O 2 3.243155 3.243154 -0.486309 0.000000
131 Cu 1 5.363847 5.363847 0.272305 -0.000000
132 Cu 1 5.373289 5.373288 0.253423 0.000000
133 Cu 1 5.376700 5.376700 0.246601 -0.000000
134 O 2 3.224764 3.224764 -0.449528 -0.000000
135 Cu 1 5.402869 5.402869 0.194262 0.000001
136 Cu 1 5.397750 5.397751 0.204499 -0.000001
137 Cu 1 5.389147 5.389148 0.221704 -0.000001
138 Cu 1 5.398657 5.398658 0.202684 -0.000001
139 O 2 3.249777 3.249776 -0.499553 0.000001
140 Cu 1 5.304733 5.304732 0.390535 0.000001
141 O 2 3.231166 3.231167 -0.462333 -0.000000
142 Cu 1 5.393570 5.393570 0.212860 -0.000000
143 Cu 1 5.389492 5.389492 0.221017 -0.000000
144 Cu 1 5.370939 5.370940 0.258121 -0.000000
145 Cu 1 5.393151 5.393152 0.213697 -0.000001
146 O 2 3.240366 3.240365 -0.480730 0.000001
147 Cu 1 5.360517 5.360517 0.278966 0.000000
148 O 2 3.233488 3.233487 -0.466975 0.000000
149 O 2 3.238894 3.238894 -0.477788 -0.000001
150 Cu 1 5.354492 5.354492 0.291016 -0.000001
151 Cu 1 5.399638 5.399639 0.200723 -0.000001
152 Cu 1 5.356595 5.356595 0.286810 0.000000
153 O 2 3.223517 3.223517 -0.447034 0.000000
154 Cu 1 5.354644 5.354644 0.290712 -0.000000
155 O 2 3.233993 3.233992 -0.467984 0.000001
156 O 2 3.245612 3.245613 -0.491225 -0.000001
157 Cu 1 5.357727 5.357727 0.284546 -0.000001
158 Cu 1 5.393442 5.393442 0.213115 0.000000
159 Cu 1 5.376399 5.376400 0.247201 -0.000001
160 Cu 1 5.390805 5.390806 0.218390 -0.000001
161 O 2 3.227321 3.227320 -0.454640 0.000001
162 Cu 1 5.385676 5.385676 0.228648 -0.000000
163 Cu 1 5.401416 5.401417 0.197167 -0.000000
164 Cu 1 5.398088 5.398089 0.203823 -0.000001
165 O 2 3.239740 3.239739 -0.479478 0.000001
166 Cu 1 5.350261 5.350260 0.299479 0.000000
167 Cu 1 5.399901 5.399902 0.200197 -0.000001
168 Cu 1 5.360894 5.360892 0.278214 0.000002
169 O 2 3.224597 3.224597 -0.449194 0.000000
170 Cu 1 5.397312 5.397312 0.205375 0.000000
171 Cu 1 5.406063 5.406063 0.187874 0.000000
172 Cu 1 5.395674 5.395674 0.208652 -0.000001
173 Cu 1 5.381848 5.381849 0.236304 -0.000001
174 O 2 3.248174 3.248173 -0.496348 0.000001
175 Cu 1 5.307677 5.307677 0.384647 -0.000000
176 O 2 3.227419 3.227419 -0.454837 -0.000000
177 O 2 3.236903 3.236900 -0.473803 0.000002
178 Cu 1 5.346360 5.346359 0.307282 0.000001
179 O 2 3.232669 3.232669 -0.465337 0.000000
180 O 2 3.244306 3.244307 -0.488613 -0.000001
181 Cu 1 5.380945 5.380946 0.238109 -0.000001
182 O 2 3.227205 3.227205 -0.454410 0.000000
183 Cu 1 5.395683 5.395683 0.208635 -0.000000
184 Cu 1 5.393107 5.393109 0.213783 -0.000002
185 Cu 1 5.366897 5.366897 0.266206 -0.000000
186 Cu 1 5.394306 5.394308 0.211387 -0.000002
187 O 2 3.245931 3.245930 -0.491860 0.000001
188 O 2 3.242532 3.242530 -0.485062 0.000002
189 Cu 1 5.374604 5.374604 0.250792 -0.000001
190 Cu 1 5.307269 5.307269 0.385463 -0.000000
191 O 2 3.236254 3.236253 -0.472507 0.000001
192 Cu 1 5.364012 5.364012 0.271976 0.000000
193 O 2 3.227914 3.227913 -0.455827 0.000000
194 Cu 1 5.386183 5.386184 0.227632 -0.000001
195 Cu 1 5.389461 5.389463 0.221077 -0.000002
196 Cu 1 5.379367 5.379369 0.241264 -0.000002
197 O 2 3.250054 3.250052 -0.500106 0.000002
198 Cu 1 5.393128 5.393129 0.213744 -0.000001
199 Cu 1 5.387089 5.387089 0.225822 0.000001
200 Cu 1 5.374651 5.374651 0.250698 -0.000000
201 Cu 1 5.401375 5.401375 0.197249 -0.000000
202 O 2 3.240917 3.240916 -0.481832 0.000001
203 Cu 1 5.360686 5.360686 0.278628 -0.000000
204 O 2 3.226988 3.226987 -0.453975 0.000000
205 O 2 3.238229 3.238224 -0.476452 0.000005
206 Cu 1 5.357128 5.357127 0.285745 0.000000
207 O 2 3.221490 3.221491 -0.442981 -0.000001
208 Cu 1 5.390713 5.390712 0.218575 0.000001
209 Cu 1 5.384871 5.384871 0.230258 -0.000001
210 Cu 1 5.398407 5.398407 0.203186 -0.000000
211 Cu 1 5.357128 5.357128 0.285745 0.000000
212 Cu 1 5.373630 5.373630 0.252740 0.000001
213 Cu 1 5.361657 5.361655 0.276688 0.000001
214 O 2 3.244343 3.244343 -0.488686 0.000000
215 O 2 3.240661 3.240658 -0.481319 0.000003
216 O 2 3.244381 3.244379 -0.488760 0.000002
# Total charge and spin 1008.000000 1008.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.697 5.697 -0.000 -0.394
2 O 2 6.000 2.620 2.620 0.000 0.759
3 O 2 6.000 2.627 2.627 -0.000 0.746
4 Cu 1 11.000 5.714 5.714 -0.000 -0.428
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.427
7 O 2 6.000 2.735 2.735 0.000 0.530
8 Cu 1 11.000 5.498 5.498 -0.000 0.003
9 Cu 1 11.000 5.690 5.690 -0.000 -0.381
10 Cu 1 11.000 5.686 5.686 -0.000 -0.373
11 Cu 1 11.000 5.691 5.691 -0.000 -0.381
12 O 2 6.000 2.621 2.621 -0.000 0.759
13 Cu 1 11.000 5.714 5.714 -0.000 -0.428
14 Cu 1 11.000 5.714 5.714 -0.000 -0.428
15 O 2 6.000 2.735 2.735 0.000 0.530
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.713 5.713 -0.000 -0.427
18 Cu 1 11.000 5.714 5.714 -0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 -0.000 0.002
21 Cu 1 11.000 5.687 5.687 0.000 -0.374
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.691 5.691 -0.000 -0.382
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.692 5.692 -0.000 -0.384
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.628 2.628 0.000 0.743
28 Cu 1 11.000 5.498 5.498 -0.000 0.004
29 Cu 1 11.000 5.691 5.691 0.000 -0.382
30 Cu 1 11.000 5.687 5.687 -0.000 -0.373
31 Cu 1 11.000 5.690 5.690 -0.000 -0.381
32 O 2 6.000 2.620 2.620 -0.000 0.759
33 Cu 1 11.000 5.690 5.690 -0.000 -0.379
34 O 2 6.000 2.620 2.620 0.000 0.759
35 O 2 6.000 2.627 2.627 -0.000 0.747
36 Cu 1 11.000 5.714 5.714 -0.000 -0.427
37 O 2 6.000 2.629 2.629 -0.000 0.742
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.428
41 O 2 6.000 2.735 2.735 0.000 0.530
42 Cu 1 11.000 5.498 5.498 -0.000 0.004
43 Cu 1 11.000 5.689 5.689 -0.000 -0.378
44 Cu 1 11.000 5.687 5.687 -0.000 -0.374
45 Cu 1 11.000 5.692 5.692 -0.000 -0.383
46 O 2 6.000 2.621 2.621 -0.000 0.759
47 Cu 1 11.000 5.695 5.695 -0.000 -0.390
48 O 2 6.000 2.620 2.620 0.000 0.759
49 Cu 1 11.000 5.714 5.714 -0.000 -0.427
50 Cu 1 11.000 5.713 5.713 -0.000 -0.427
51 O 2 6.000 2.735 2.735 0.000 0.530
52 Cu 1 11.000 5.499 5.499 -0.000 0.003
53 Cu 1 11.000 5.689 5.689 -0.000 -0.379
54 Cu 1 11.000 5.687 5.687 -0.000 -0.373
55 Cu 1 11.000 5.689 5.689 -0.000 -0.378
56 O 2 6.000 2.621 2.621 -0.000 0.759
57 Cu 1 11.000 5.693 5.693 -0.000 -0.386
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.628 2.628 0.000 0.744
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.530
64 Cu 1 11.000 5.697 5.697 -0.000 -0.393
65 O 2 6.000 2.620 2.620 0.000 0.759
66 O 2 6.000 2.627 2.627 0.000 0.746
67 Cu 1 11.000 5.714 5.714 -0.000 -0.428
68 Cu 1 11.000 5.498 5.498 0.000 0.004
69 Cu 1 11.000 5.690 5.690 -0.000 -0.381
70 Cu 1 11.000 5.686 5.686 0.000 -0.373
71 Cu 1 11.000 5.691 5.691 -0.000 -0.382
72 O 2 6.000 2.621 2.621 -0.000 0.759
73 Cu 1 11.000 5.691 5.691 -0.000 -0.382
74 Cu 1 11.000 5.694 5.694 -0.000 -0.389
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.629 2.629 -0.000 0.743
77 Cu 1 11.000 5.694 5.694 -0.000 -0.387
78 O 2 6.000 2.620 2.620 0.000 0.759
79 O 2 6.000 2.626 2.626 0.000 0.749
80 Cu 1 11.000 5.689 5.689 -0.000 -0.378
81 O 2 6.000 2.628 2.628 0.000 0.744
82 Cu 1 11.000 5.692 5.692 -0.000 -0.383
83 Cu 1 11.000 5.693 5.693 -0.000 -0.386
84 O 2 6.000 2.621 2.621 -0.000 0.759
85 Cu 1 11.000 5.499 5.499 -0.000 0.003
86 Cu 1 11.000 5.686 5.686 0.000 -0.372
87 Cu 1 11.000 5.690 5.690 -0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.714 5.714 -0.000 -0.427
91 Cu 1 11.000 5.713 5.713 -0.000 -0.427
92 O 2 6.000 2.735 2.735 0.000 0.530
93 Cu 1 11.000 5.714 5.714 -0.000 -0.428
94 Cu 1 11.000 5.714 5.714 -0.000 -0.427
95 O 2 6.000 2.735 2.735 0.000 0.530
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.689 5.689 0.000 -0.378
102 Cu 1 11.000 5.691 5.691 -0.000 -0.381
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.427
105 Cu 1 11.000 5.498 5.498 -0.000 0.005
106 Cu 1 11.000 5.687 5.687 0.000 -0.374
107 Cu 1 11.000 5.692 5.692 -0.000 -0.385
108 O 2 6.000 2.621 2.621 -0.000 0.759
109 Cu 1 11.000 5.646 5.646 -0.000 -0.293
110 Cu 1 11.000 5.670 5.670 -0.000 -0.340
111 Cu 1 11.000 5.643 5.643 -0.000 -0.286
112 O 2 6.000 2.648 2.648 0.000 0.704
113 Cu 1 11.000 5.656 5.656 0.000 -0.313
114 Cu 1 11.000 5.681 5.681 -0.000 -0.362
115 Cu 1 11.000 5.679 5.679 0.000 -0.358
116 Cu 1 11.000 5.681 5.681 0.000 -0.361
117 O 2 6.000 2.631 2.631 0.000 0.739
118 Cu 1 11.000 5.583 5.583 -0.000 -0.167
119 O 2 6.000 2.652 2.652 0.000 0.696
120 Cu 1 11.000 5.676 5.676 0.000 -0.353
121 Cu 1 11.000 5.666 5.666 -0.000 -0.333
122 O 2 6.000 2.684 2.684 0.000 0.632
123 Cu 1 11.000 5.655 5.655 0.000 -0.309
124 Cu 1 11.000 5.671 5.671 -0.000 -0.342
125 Cu 1 11.000 5.674 5.674 -0.000 -0.349
126 O 2 6.000 2.650 2.650 -0.000 0.700
127 Cu 1 11.000 5.661 5.661 -0.000 -0.322
128 Cu 1 11.000 5.662 5.662 -0.000 -0.325
129 Cu 1 11.000 5.691 5.691 -0.000 -0.382
130 O 2 6.000 2.658 2.658 0.000 0.685
131 Cu 1 11.000 5.641 5.641 -0.000 -0.283
132 Cu 1 11.000 5.663 5.663 -0.000 -0.325
133 Cu 1 11.000 5.653 5.653 -0.000 -0.305
134 O 2 6.000 2.650 2.650 0.000 0.700
135 Cu 1 11.000 5.660 5.660 0.000 -0.321
136 Cu 1 11.000 5.675 5.675 -0.000 -0.350
137 Cu 1 11.000 5.679 5.679 -0.000 -0.358
138 Cu 1 11.000 5.687 5.687 -0.000 -0.373
139 O 2 6.000 2.663 2.663 0.000 0.674
140 Cu 1 11.000 5.551 5.551 0.000 -0.102
141 O 2 6.000 2.625 2.625 0.000 0.751
142 Cu 1 11.000 5.661 5.661 -0.000 -0.323
143 Cu 1 11.000 5.663 5.663 -0.000 -0.326
144 Cu 1 11.000 5.681 5.681 0.000 -0.362
145 Cu 1 11.000 5.673 5.673 -0.000 -0.346
146 O 2 6.000 2.668 2.668 0.000 0.664
147 Cu 1 11.000 5.676 5.676 -0.000 -0.353
148 O 2 6.000 2.681 2.681 0.000 0.639
149 O 2 6.000 2.764 2.764 -0.000 0.473
150 Cu 1 11.000 5.647 5.647 -0.000 -0.293
151 Cu 1 11.000 5.672 5.672 -0.000 -0.345
152 Cu 1 11.000 5.634 5.634 -0.000 -0.269
153 O 2 6.000 2.647 2.647 0.000 0.706
154 Cu 1 11.000 5.669 5.669 -0.000 -0.339
155 O 2 6.000 2.650 2.650 0.000 0.699
156 O 2 6.000 2.729 2.729 -0.000 0.542
157 Cu 1 11.000 5.667 5.667 -0.000 -0.334
158 Cu 1 11.000 5.668 5.668 -0.000 -0.335
159 Cu 1 11.000 5.658 5.658 -0.000 -0.317
160 Cu 1 11.000 5.675 5.675 -0.000 -0.351
161 O 2 6.000 2.648 2.648 0.000 0.703
162 Cu 1 11.000 5.665 5.665 -0.000 -0.330
163 Cu 1 11.000 5.695 5.695 0.000 -0.390
164 Cu 1 11.000 5.694 5.694 0.000 -0.389
165 O 2 6.000 2.656 2.656 0.000 0.688
166 Cu 1 11.000 5.641 5.641 -0.000 -0.282
167 Cu 1 11.000 5.672 5.672 -0.000 -0.345
168 Cu 1 11.000 5.636 5.636 0.000 -0.273
169 O 2 6.000 2.649 2.649 0.000 0.703
170 Cu 1 11.000 5.662 5.662 -0.000 -0.324
171 Cu 1 11.000 5.686 5.686 0.000 -0.371
172 Cu 1 11.000 5.690 5.690 -0.000 -0.381
173 Cu 1 11.000 5.672 5.672 -0.000 -0.343
174 O 2 6.000 2.645 2.645 0.000 0.710
175 Cu 1 11.000 5.567 5.567 -0.000 -0.134
176 O 2 6.000 2.669 2.669 0.000 0.663
177 O 2 6.000 2.742 2.742 0.000 0.515
178 Cu 1 11.000 5.643 5.643 -0.000 -0.285
179 O 2 6.000 2.643 2.643 0.000 0.713
180 O 2 6.000 2.726 2.726 -0.000 0.548
181 Cu 1 11.000 5.657 5.657 -0.000 -0.314
182 O 2 6.000 2.643 2.643 0.000 0.714
183 Cu 1 11.000 5.660 5.660 -0.000 -0.319
184 Cu 1 11.000 5.666 5.666 -0.000 -0.332
185 Cu 1 11.000 5.670 5.670 -0.000 -0.340
186 Cu 1 11.000 5.686 5.686 -0.000 -0.372
187 O 2 6.000 2.670 2.670 0.000 0.661
188 O 2 6.000 2.729 2.729 0.000 0.541
189 Cu 1 11.000 5.692 5.692 -0.000 -0.383
190 Cu 1 11.000 5.580 5.580 -0.000 -0.159
191 O 2 6.000 2.643 2.643 0.000 0.714
192 Cu 1 11.000 5.653 5.653 -0.000 -0.307
193 O 2 6.000 2.648 2.648 0.000 0.703
194 Cu 1 11.000 5.659 5.659 -0.000 -0.318
195 Cu 1 11.000 5.692 5.692 -0.000 -0.383
196 Cu 1 11.000 5.662 5.662 -0.000 -0.325
197 O 2 6.000 2.633 2.633 0.000 0.734
198 Cu 1 11.000 5.662 5.662 -0.000 -0.324
199 Cu 1 11.000 5.660 5.660 -0.000 -0.320
200 Cu 1 11.000 5.695 5.695 -0.000 -0.390
201 Cu 1 11.000 5.688 5.688 0.000 -0.376
202 O 2 6.000 2.673 2.673 0.000 0.654
203 Cu 1 11.000 5.673 5.673 -0.000 -0.345
204 O 2 6.000 2.692 2.692 0.000 0.617
205 O 2 6.000 2.748 2.748 0.000 0.504
206 Cu 1 11.000 5.647 5.647 -0.000 -0.294
207 O 2 6.000 2.642 2.642 -0.000 0.717
208 Cu 1 11.000 5.653 5.653 -0.000 -0.305
209 Cu 1 11.000 5.662 5.662 -0.000 -0.323
210 Cu 1 11.000 5.675 5.675 -0.000 -0.350
211 Cu 1 11.000 5.643 5.643 -0.000 -0.286
212 Cu 1 11.000 5.660 5.660 -0.000 -0.319
213 Cu 1 11.000 5.642 5.642 -0.000 -0.283
214 O 2 6.000 2.745 2.745 -0.000 0.511
215 O 2 6.000 2.764 2.764 0.000 0.473
216 O 2 6.000 2.727 2.727 0.000 0.546
Total Charge 0.028
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.723
116 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.719
121 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.719
123 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.944 0.944 0.944 0.944 0.944 4.722
127 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.730
128 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.945 4.728
136 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.946 0.946 0.946 0.946 0.946 4.728
137 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.720
140 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.719
144 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.721
151 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.944 0.943 0.943 0.944 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.719
154 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.721
159 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.944 0.944 0.944 0.944 0.944 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.726
173 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.944 0.944 0.944 0.944 0.944 4.722
175 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.720
178 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.729
184 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.715
185 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.721
189 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.718
192 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.729
199 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.943 0.943 0.943 0.943 0.943 4.716
200 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.728
201 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.721
203 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.715
211 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.718
212 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.719
115 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.723
116 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.719
121 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.719
123 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.944 0.944 0.944 0.944 0.944 4.722
127 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.730
128 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.945 4.728
136 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.946 0.946 0.946 0.946 0.946 4.728
137 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.720
140 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.719
144 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.721
151 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.944 0.943 0.943 0.944 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.719
154 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.721
159 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.944 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.944 0.944 0.944 0.944 0.944 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.726
173 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.944 0.944 0.944 0.944 0.944 4.722
175 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.720
178 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.729
184 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.715
185 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.721
189 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.718
192 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.729
199 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.943 0.943 0.943 0.943 0.943 4.716
200 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.728
201 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.721
203 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.715
211 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.718
212 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.324987412571318
-------- Informations at step = 42 ------------
Optimization Method = BFGS
Total Energy = -8065.3249874126
Real energy change = 0.0136719181
Predicted change in energy = -0.0035656665
Scaling factor = 0.6901230236
Step size = 0.0697017173
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 335.068
Convergence check :
Max. step size = 0.0697017173
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0159173238
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0102317970
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0018161691
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 43
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 9.5 0.02330089 -8065.2805222399 -8.07E+03
2 Broy./Diag. 0.10E+00 12.0 0.00352175 -8064.5509117169 7.30E-01
3 Broy./Diag. 0.10E+00 11.8 0.01205924 -8064.8923592205 -3.41E-01
4 Broy./Diag. 0.10E+00 11.7 0.00156707 -8065.3399564509 -4.48E-01
5 Broy./Diag. 0.10E+00 12.6 0.00227531 -8065.4004050252 -6.04E-02
6 Broy./Diag. 0.10E+00 11.9 0.00071050 -8065.4355271581 -3.51E-02
7 Broy./Diag. 0.10E+00 12.7 0.00096445 -8065.3571467809 7.84E-02
8 Broy./Diag. 0.10E+00 12.0 0.00039355 -8065.3038808798 5.33E-02
9 Broy./Diag. 0.10E+00 12.0 0.00031691 -8065.3180548641 -1.42E-02
10 Broy./Diag. 0.10E+00 12.5 0.00035600 -8065.3344793550 -1.64E-02
11 Broy./Diag. 0.10E+00 12.3 0.00012721 -8065.3421921005 -7.71E-03
12 Broy./Diag. 0.10E+00 12.5 0.00017664 -8065.3436974655 -1.51E-03
13 Broy./Diag. 0.10E+00 12.0 0.00002726 -8065.3374979889 6.20E-03
14 Broy./Diag. 0.10E+00 12.5 0.00013781 -8065.3362267153 1.27E-03
15 Broy./Diag. 0.10E+00 12.3 0.00001440 -8065.3361664757 6.02E-05
16 Broy./Diag. 0.10E+00 12.1 0.00007889 -8065.3353116772 8.55E-04
17 Broy./Diag. 0.10E+00 12.1 0.00000657 -8065.3334471599 1.86E-03
18 Broy./Diag. 0.10E+00 12.1 0.00003504 -8065.3340639066 -6.17E-04
19 Broy./Diag. 0.10E+00 12.2 0.00001048 -8065.3348640604 -8.00E-04
20 Broy./Diag. 0.10E+00 13.1 0.00001326 -8065.3351414926 -2.77E-04
21 Broy./Diag. 0.10E+00 12.8 0.00001112 -8065.3348621991 2.79E-04
22 Broy./Diag. 0.10E+00 13.2 0.00000807 -8065.3340138038 8.48E-04
23 Broy./Diag. 0.10E+00 12.2 0.00000891 -8065.3335830252 4.31E-04
24 Broy./Diag. 0.10E+00 12.5 0.00000268 -8065.3337022322 -1.19E-04
25 Broy./Diag. 0.10E+00 13.1 0.00000930 -8065.3340928369 -3.91E-04
26 Broy./Diag. 0.10E+00 13.1 0.00000193 -8065.3346413013 -5.48E-04
27 Broy./Diag. 0.10E+00 13.4 0.00000585 -8065.3346364822 4.82E-06
28 Broy./Diag. 0.10E+00 12.8 0.00000137 -8065.3344088920 2.28E-04
29 Broy./Diag. 0.10E+00 12.8 0.00000286 -8065.3342465459 1.62E-04
30 Broy./Diag. 0.10E+00 12.7 0.00000093 -8065.3341442964 1.02E-04
*** SCF run converged in 30 steps ***
Electronic density on regular grids: -2015.9997263133 0.0002736867
Core density on regular grids: 2015.9999819739 -0.0000180261
Total charge density on r-space grids: 0.0002556606
Total charge density g-space grids: 0.0002556606
Overlap energy of the core charge distribution: 0.00001374338940
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.84481247272561
Hartree energy: 1542.31598451284913
Exchange-correlation energy: -1375.36824112408999
Dispersion energy: -1.58039423845598
DFT+U energy: 11.33993317232824
Total energy: -8065.33414429644290
Integrated absolute spin density : 0.0002864139
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.383919 5.383919 0.232162 -0.000000
2 O 2 3.239855 3.239856 -0.479711 -0.000000
3 O 2 3.231297 3.231297 -0.462595 -0.000000
4 Cu 1 5.414528 5.414528 0.170944 0.000000
5 Cu 1 5.412847 5.412846 0.174307 0.000000
6 Cu 1 5.413074 5.413074 0.173853 -0.000000
7 O 2 3.241623 3.241623 -0.483246 -0.000000
8 Cu 1 5.292469 5.292469 0.415062 0.000000
9 Cu 1 5.386331 5.386331 0.227338 -0.000001
10 Cu 1 5.397970 5.397969 0.204061 0.000001
11 Cu 1 5.387270 5.387271 0.225459 -0.000001
12 O 2 3.233134 3.233134 -0.466268 -0.000000
13 Cu 1 5.413029 5.413028 0.173943 0.000001
14 Cu 1 5.412879 5.412879 0.174242 0.000000
15 O 2 3.241668 3.241669 -0.483337 -0.000001
16 Cu 1 5.413523 5.413523 0.172954 -0.000000
17 Cu 1 5.412800 5.412800 0.174399 -0.000000
18 Cu 1 5.412766 5.412766 0.174469 0.000000
19 O 2 3.241814 3.241814 -0.483628 0.000001
20 Cu 1 5.293265 5.293265 0.413470 0.000000
21 Cu 1 5.388472 5.388472 0.223056 0.000000
22 Cu 1 5.386344 5.386344 0.227312 -0.000000
23 Cu 1 5.391365 5.391365 0.217271 -0.000000
24 O 2 3.233194 3.233195 -0.466389 -0.000000
25 Cu 1 5.374482 5.374481 0.251037 0.000001
26 O 2 3.239100 3.239100 -0.478200 -0.000000
27 O 2 3.233255 3.233254 -0.466509 0.000001
28 Cu 1 5.291718 5.291718 0.416564 -0.000000
29 Cu 1 5.388603 5.388603 0.222793 -0.000000
30 Cu 1 5.400990 5.400990 0.198021 0.000000
31 Cu 1 5.391145 5.391145 0.217709 -0.000000
32 O 2 3.232112 3.232112 -0.464224 0.000000
33 Cu 1 5.382403 5.382403 0.235194 -0.000000
34 O 2 3.240287 3.240287 -0.480574 0.000000
35 O 2 3.227880 3.227879 -0.455759 0.000000
36 Cu 1 5.412699 5.412699 0.174602 0.000000
37 O 2 3.229426 3.229426 -0.458852 -0.000000
38 Cu 1 5.413938 5.413938 0.172123 -0.000000
39 Cu 1 5.412836 5.412836 0.174328 0.000000
40 Cu 1 5.413197 5.413197 0.173607 -0.000000
41 O 2 3.241553 3.241553 -0.483106 0.000000
42 Cu 1 5.291904 5.291903 0.416193 0.000000
43 Cu 1 5.392338 5.392339 0.215323 -0.000001
44 Cu 1 5.396431 5.396432 0.207137 -0.000000
45 Cu 1 5.389507 5.389509 0.220984 -0.000001
46 O 2 3.231372 3.231372 -0.462744 0.000000
47 Cu 1 5.384310 5.384310 0.231380 -0.000001
48 O 2 3.240135 3.240135 -0.480270 -0.000000
49 Cu 1 5.413289 5.413289 0.173422 -0.000000
50 Cu 1 5.411752 5.411752 0.176496 -0.000001
51 O 2 3.241732 3.241730 -0.483462 0.000001
52 Cu 1 5.292844 5.292844 0.414312 -0.000000
53 Cu 1 5.385466 5.385466 0.229069 0.000000
54 Cu 1 5.390742 5.390743 0.218515 -0.000001
55 Cu 1 5.391058 5.391058 0.217884 -0.000000
56 O 2 3.232910 3.232909 -0.465819 0.000001
57 Cu 1 5.378100 5.378100 0.243800 -0.000000
58 O 2 3.239503 3.239503 -0.479006 -0.000000
59 O 2 3.234646 3.234645 -0.469290 0.000001
60 Cu 1 5.414401 5.414401 0.171198 -0.000000
61 Cu 1 5.413949 5.413949 0.172102 -0.000001
62 Cu 1 5.412821 5.412821 0.174358 -0.000000
63 O 2 3.241615 3.241614 -0.483229 0.000001
64 Cu 1 5.388345 5.388347 0.223308 -0.000002
65 O 2 3.240223 3.240223 -0.480446 -0.000001
66 O 2 3.231692 3.231692 -0.463384 0.000001
67 Cu 1 5.413020 5.413020 0.173960 0.000000
68 Cu 1 5.291721 5.291721 0.416558 0.000000
69 Cu 1 5.390013 5.390013 0.219974 -0.000000
70 Cu 1 5.400542 5.400542 0.198916 -0.000000
71 Cu 1 5.389862 5.389863 0.220275 -0.000001
72 O 2 3.231871 3.231871 -0.463743 0.000000
73 Cu 1 5.388035 5.388035 0.223930 -0.000001
74 Cu 1 5.375971 5.375972 0.248057 -0.000000
75 O 2 3.239704 3.239704 -0.479408 -0.000000
76 O 2 3.230442 3.230441 -0.460884 0.000001
77 Cu 1 5.384327 5.384328 0.231345 -0.000002
78 O 2 3.239949 3.239949 -0.479899 0.000000
79 O 2 3.233734 3.233733 -0.467467 0.000001
80 Cu 1 5.393289 5.393289 0.213422 -0.000000
81 O 2 3.228835 3.228834 -0.457670 0.000001
82 Cu 1 5.390544 5.390545 0.218911 -0.000001
83 Cu 1 5.388202 5.388202 0.223596 -0.000000
84 O 2 3.240521 3.240521 -0.481042 -0.000001
85 Cu 1 5.292713 5.292712 0.414575 0.000001
86 Cu 1 5.396584 5.396584 0.206831 0.000000
87 Cu 1 5.389064 5.389065 0.221871 -0.000001
88 O 2 3.232960 3.232959 -0.465919 0.000000
89 Cu 1 5.414367 5.414366 0.171267 0.000001
90 Cu 1 5.412609 5.412608 0.174783 0.000001
91 Cu 1 5.412505 5.412505 0.174990 0.000000
92 O 2 3.241683 3.241684 -0.483366 -0.000001
93 Cu 1 5.413504 5.413504 0.172992 0.000000
94 Cu 1 5.412973 5.412973 0.174055 0.000000
95 O 2 3.241693 3.241694 -0.483387 -0.000001
96 Cu 1 5.414117 5.414116 0.171767 0.000000
97 Cu 1 5.413746 5.413746 0.172508 0.000000
98 Cu 1 5.413127 5.413127 0.173745 -0.000000
99 O 2 3.241526 3.241526 -0.483053 -0.000000
100 Cu 1 5.291822 5.291821 0.416357 0.000000
101 Cu 1 5.391754 5.391754 0.216492 0.000000
102 Cu 1 5.390251 5.390251 0.219498 -0.000001
103 O 2 3.233011 3.233011 -0.466022 -0.000001
104 Cu 1 5.412991 5.412991 0.174019 0.000000
105 Cu 1 5.290905 5.290905 0.418189 -0.000000
106 Cu 1 5.403516 5.403516 0.192968 0.000000
107 Cu 1 5.389669 5.389669 0.220662 -0.000001
108 O 2 3.232056 3.232056 -0.464112 0.000000
109 Cu 1 5.353681 5.353680 0.292639 0.000001
110 Cu 1 5.401574 5.401573 0.196853 0.000000
111 Cu 1 5.366601 5.366602 0.266796 -0.000001
112 O 2 3.225799 3.225798 -0.451597 0.000001
113 Cu 1 5.391161 5.391160 0.217679 0.000001
114 Cu 1 5.406633 5.406633 0.186734 0.000000
115 Cu 1 5.380250 5.380250 0.239500 0.000000
116 Cu 1 5.397571 5.397569 0.204860 0.000002
117 O 2 3.244277 3.244278 -0.488554 -0.000001
118 Cu 1 5.320838 5.320839 0.358323 -0.000001
119 O 2 3.233990 3.233990 -0.467980 0.000001
120 Cu 1 5.364015 5.364013 0.271973 0.000002
121 Cu 1 5.351006 5.351007 0.297986 -0.000001
122 O 2 3.230940 3.230940 -0.461880 -0.000000
123 Cu 1 5.388681 5.388681 0.222639 -0.000000
124 Cu 1 5.393988 5.393987 0.212026 0.000001
125 Cu 1 5.395525 5.395526 0.208949 -0.000001
126 O 2 3.228743 3.228744 -0.457487 -0.000001
127 Cu 1 5.387742 5.387742 0.224516 -0.000000
128 Cu 1 5.395274 5.395275 0.209451 -0.000000
129 Cu 1 5.397613 5.397612 0.204776 0.000001
130 O 2 3.242887 3.242887 -0.485774 -0.000000
131 Cu 1 5.363529 5.363529 0.272942 -0.000000
132 Cu 1 5.372908 5.372909 0.254183 -0.000000
133 Cu 1 5.375513 5.375514 0.248973 -0.000000
134 O 2 3.225286 3.225287 -0.450573 -0.000000
135 Cu 1 5.402308 5.402308 0.195384 0.000000
136 Cu 1 5.396855 5.396854 0.206290 0.000001
137 Cu 1 5.389751 5.389751 0.220498 0.000000
138 Cu 1 5.398988 5.398987 0.202025 0.000000
139 O 2 3.249755 3.249756 -0.499511 -0.000001
140 Cu 1 5.305284 5.305284 0.389432 0.000001
141 O 2 3.231982 3.231981 -0.463963 0.000000
142 Cu 1 5.393841 5.393841 0.212319 -0.000000
143 Cu 1 5.389979 5.389980 0.220040 -0.000001
144 Cu 1 5.369740 5.369738 0.260522 0.000002
145 Cu 1 5.394654 5.394653 0.210693 0.000000
146 O 2 3.240574 3.240574 -0.481148 0.000001
147 Cu 1 5.361163 5.361163 0.277674 0.000000
148 O 2 3.233280 3.233280 -0.466560 0.000000
149 O 2 3.238921 3.238922 -0.477843 -0.000000
150 Cu 1 5.354410 5.354410 0.291180 -0.000000
151 Cu 1 5.398820 5.398820 0.202361 -0.000000
152 Cu 1 5.357583 5.357582 0.284835 0.000001
153 O 2 3.223421 3.223420 -0.446840 0.000001
154 Cu 1 5.352512 5.352511 0.294977 0.000000
155 O 2 3.233632 3.233632 -0.467264 0.000001
156 O 2 3.245772 3.245775 -0.491547 -0.000003
157 Cu 1 5.358196 5.358195 0.283609 0.000000
158 Cu 1 5.393572 5.393572 0.212856 0.000000
159 Cu 1 5.376156 5.376155 0.247689 0.000001
160 Cu 1 5.391080 5.391080 0.217841 0.000000
161 O 2 3.227311 3.227311 -0.454622 -0.000000
162 Cu 1 5.384549 5.384550 0.230901 -0.000001
163 Cu 1 5.401464 5.401465 0.197071 -0.000001
164 Cu 1 5.397943 5.397943 0.204114 -0.000000
165 O 2 3.239895 3.239894 -0.479789 0.000001
166 Cu 1 5.350790 5.350790 0.298420 -0.000000
167 Cu 1 5.400293 5.400294 0.199413 -0.000000
168 Cu 1 5.360601 5.360600 0.278799 0.000001
169 O 2 3.224775 3.224773 -0.449547 0.000002
170 Cu 1 5.397006 5.397007 0.205986 -0.000001
171 Cu 1 5.406018 5.406018 0.187964 0.000000
172 Cu 1 5.396156 5.396157 0.207687 -0.000001
173 Cu 1 5.380672 5.380671 0.238657 0.000001
174 O 2 3.248533 3.248533 -0.497066 0.000001
175 Cu 1 5.307384 5.307383 0.385232 0.000001
176 O 2 3.226935 3.226934 -0.453869 0.000001
177 O 2 3.236927 3.236927 -0.473854 0.000000
178 Cu 1 5.346307 5.346309 0.307384 -0.000002
179 O 2 3.233009 3.233008 -0.466018 0.000001
180 O 2 3.244658 3.244661 -0.489319 -0.000002
181 Cu 1 5.379546 5.379546 0.240908 0.000000
182 O 2 3.227423 3.227423 -0.454847 0.000000
183 Cu 1 5.395086 5.395085 0.209829 0.000001
184 Cu 1 5.393934 5.393935 0.212131 -0.000001
185 Cu 1 5.366776 5.366776 0.266448 -0.000000
186 Cu 1 5.395257 5.395256 0.209487 0.000001
187 O 2 3.245171 3.245171 -0.490341 -0.000000
188 O 2 3.243425 3.243426 -0.486851 -0.000001
189 Cu 1 5.374189 5.374190 0.251621 -0.000002
190 Cu 1 5.307972 5.307973 0.384055 -0.000001
191 O 2 3.236017 3.236016 -0.472034 0.000001
192 Cu 1 5.364994 5.364993 0.270013 0.000002
193 O 2 3.227945 3.227944 -0.455889 0.000001
194 Cu 1 5.386080 5.386079 0.227841 0.000001
195 Cu 1 5.388999 5.389000 0.222001 -0.000001
196 Cu 1 5.380728 5.380725 0.238547 0.000002
197 O 2 3.250106 3.250104 -0.500209 0.000002
198 Cu 1 5.393328 5.393328 0.213345 -0.000000
199 Cu 1 5.388009 5.388008 0.223983 0.000001
200 Cu 1 5.373899 5.373900 0.252201 -0.000001
201 Cu 1 5.400546 5.400545 0.198908 0.000001
202 O 2 3.241246 3.241246 -0.482492 0.000000
203 Cu 1 5.357804 5.357807 0.284389 -0.000002
204 O 2 3.226358 3.226358 -0.452716 0.000000
205 O 2 3.237830 3.237829 -0.475658 0.000001
206 Cu 1 5.357158 5.357157 0.285685 0.000001
207 O 2 3.221904 3.221904 -0.443809 0.000000
208 Cu 1 5.390903 5.390902 0.218195 0.000001
209 Cu 1 5.384594 5.384594 0.230812 -0.000000
210 Cu 1 5.397722 5.397721 0.204557 0.000000
211 Cu 1 5.358154 5.358153 0.283693 0.000000
212 Cu 1 5.373146 5.373145 0.253709 0.000000
213 Cu 1 5.362212 5.362212 0.275576 -0.000000
214 O 2 3.244412 3.244413 -0.488825 -0.000000
215 O 2 3.240383 3.240385 -0.480768 -0.000002
216 O 2 3.245396 3.245397 -0.490793 -0.000001
# Total charge and spin 1008.000000 1008.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.696 5.696 -0.000 -0.392
2 O 2 6.000 2.620 2.620 -0.000 0.759
3 O 2 6.000 2.627 2.627 -0.000 0.745
4 Cu 1 11.000 5.714 5.714 0.000 -0.428
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.003
9 Cu 1 11.000 5.690 5.690 -0.000 -0.381
10 Cu 1 11.000 5.686 5.686 -0.000 -0.373
11 Cu 1 11.000 5.691 5.691 -0.000 -0.381
12 O 2 6.000 2.621 2.621 -0.000 0.759
13 Cu 1 11.000 5.714 5.714 0.000 -0.428
14 Cu 1 11.000 5.714 5.714 0.000 -0.428
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.713 5.713 -0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.687 5.687 -0.000 -0.374
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.691 5.691 -0.000 -0.382
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.692 5.692 0.000 -0.384
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.629 2.629 0.000 0.743
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.691 5.691 -0.000 -0.382
30 Cu 1 11.000 5.687 5.687 -0.000 -0.374
31 Cu 1 11.000 5.690 5.690 -0.000 -0.381
32 O 2 6.000 2.620 2.620 0.000 0.759
33 Cu 1 11.000 5.690 5.690 -0.000 -0.379
34 O 2 6.000 2.620 2.620 0.000 0.759
35 O 2 6.000 2.627 2.627 0.000 0.747
36 Cu 1 11.000 5.714 5.714 0.000 -0.427
37 O 2 6.000 2.629 2.629 0.000 0.742
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.428
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.498 5.498 0.000 0.004
43 Cu 1 11.000 5.689 5.689 -0.000 -0.379
44 Cu 1 11.000 5.687 5.687 -0.000 -0.374
45 Cu 1 11.000 5.692 5.692 -0.000 -0.383
46 O 2 6.000 2.621 2.621 0.000 0.759
47 Cu 1 11.000 5.695 5.695 -0.000 -0.389
48 O 2 6.000 2.620 2.620 -0.000 0.759
49 Cu 1 11.000 5.714 5.714 -0.000 -0.427
50 Cu 1 11.000 5.713 5.713 -0.000 -0.427
51 O 2 6.000 2.735 2.735 0.000 0.530
52 Cu 1 11.000 5.499 5.499 -0.000 0.003
53 Cu 1 11.000 5.690 5.690 -0.000 -0.379
54 Cu 1 11.000 5.687 5.687 -0.000 -0.374
55 Cu 1 11.000 5.689 5.689 -0.000 -0.378
56 O 2 6.000 2.621 2.621 0.000 0.759
57 Cu 1 11.000 5.693 5.693 -0.000 -0.386
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.629 2.629 0.000 0.743
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.530
64 Cu 1 11.000 5.696 5.696 -0.000 -0.392
65 O 2 6.000 2.620 2.620 -0.000 0.759
66 O 2 6.000 2.627 2.627 0.000 0.745
67 Cu 1 11.000 5.714 5.714 0.000 -0.427
68 Cu 1 11.000 5.498 5.498 0.000 0.004
69 Cu 1 11.000 5.690 5.690 -0.000 -0.381
70 Cu 1 11.000 5.686 5.686 -0.000 -0.373
71 Cu 1 11.000 5.691 5.691 -0.000 -0.382
72 O 2 6.000 2.621 2.621 0.000 0.759
73 Cu 1 11.000 5.691 5.691 -0.000 -0.382
74 Cu 1 11.000 5.694 5.694 -0.000 -0.389
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.629 2.629 0.000 0.742
77 Cu 1 11.000 5.694 5.694 -0.000 -0.387
78 O 2 6.000 2.620 2.620 0.000 0.759
79 O 2 6.000 2.626 2.626 0.000 0.748
80 Cu 1 11.000 5.689 5.689 -0.000 -0.378
81 O 2 6.000 2.628 2.628 0.000 0.744
82 Cu 1 11.000 5.692 5.692 -0.000 -0.383
83 Cu 1 11.000 5.692 5.692 -0.000 -0.384
84 O 2 6.000 2.621 2.621 -0.000 0.759
85 Cu 1 11.000 5.499 5.499 0.000 0.003
86 Cu 1 11.000 5.686 5.686 -0.000 -0.372
87 Cu 1 11.000 5.690 5.690 -0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.759
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.714 5.714 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.714 5.714 0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.689 5.689 -0.000 -0.378
102 Cu 1 11.000 5.691 5.691 -0.000 -0.381
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.427
105 Cu 1 11.000 5.498 5.498 0.000 0.005
106 Cu 1 11.000 5.687 5.687 0.000 -0.374
107 Cu 1 11.000 5.692 5.692 -0.000 -0.385
108 O 2 6.000 2.621 2.621 0.000 0.759
109 Cu 1 11.000 5.645 5.645 0.000 -0.291
110 Cu 1 11.000 5.670 5.670 0.000 -0.340
111 Cu 1 11.000 5.643 5.643 0.000 -0.287
112 O 2 6.000 2.649 2.649 0.000 0.702
113 Cu 1 11.000 5.657 5.657 0.000 -0.313
114 Cu 1 11.000 5.682 5.682 0.000 -0.365
115 Cu 1 11.000 5.679 5.679 0.000 -0.358
116 Cu 1 11.000 5.680 5.680 0.000 -0.359
117 O 2 6.000 2.631 2.631 -0.000 0.737
118 Cu 1 11.000 5.585 5.585 -0.000 -0.170
119 O 2 6.000 2.652 2.652 0.000 0.696
120 Cu 1 11.000 5.676 5.676 0.000 -0.353
121 Cu 1 11.000 5.666 5.666 -0.000 -0.331
122 O 2 6.000 2.684 2.684 0.000 0.632
123 Cu 1 11.000 5.655 5.655 0.000 -0.310
124 Cu 1 11.000 5.670 5.670 0.000 -0.340
125 Cu 1 11.000 5.677 5.677 -0.000 -0.354
126 O 2 6.000 2.649 2.649 -0.000 0.702
127 Cu 1 11.000 5.660 5.660 -0.000 -0.320
128 Cu 1 11.000 5.665 5.665 0.000 -0.330
129 Cu 1 11.000 5.689 5.689 0.000 -0.378
130 O 2 6.000 2.657 2.657 0.000 0.687
131 Cu 1 11.000 5.641 5.641 0.000 -0.282
132 Cu 1 11.000 5.662 5.662 -0.000 -0.324
133 Cu 1 11.000 5.652 5.652 -0.000 -0.303
134 O 2 6.000 2.652 2.652 -0.000 0.697
135 Cu 1 11.000 5.660 5.660 -0.000 -0.320
136 Cu 1 11.000 5.674 5.674 0.000 -0.347
137 Cu 1 11.000 5.681 5.681 -0.000 -0.362
138 Cu 1 11.000 5.687 5.687 0.000 -0.374
139 O 2 6.000 2.662 2.662 -0.000 0.677
140 Cu 1 11.000 5.552 5.552 0.000 -0.103
141 O 2 6.000 2.628 2.628 0.000 0.743
142 Cu 1 11.000 5.661 5.661 -0.000 -0.323
143 Cu 1 11.000 5.664 5.664 -0.000 -0.328
144 Cu 1 11.000 5.679 5.679 0.000 -0.359
145 Cu 1 11.000 5.675 5.675 -0.000 -0.351
146 O 2 6.000 2.668 2.668 0.000 0.663
147 Cu 1 11.000 5.677 5.677 -0.000 -0.355
148 O 2 6.000 2.680 2.680 0.000 0.639
149 O 2 6.000 2.763 2.763 -0.000 0.475
150 Cu 1 11.000 5.645 5.645 -0.000 -0.291
151 Cu 1 11.000 5.672 5.672 -0.000 -0.343
152 Cu 1 11.000 5.636 5.636 -0.000 -0.272
153 O 2 6.000 2.647 2.647 0.000 0.706
154 Cu 1 11.000 5.665 5.665 -0.000 -0.330
155 O 2 6.000 2.650 2.650 0.000 0.700
156 O 2 6.000 2.731 2.731 -0.000 0.538
157 Cu 1 11.000 5.669 5.669 -0.000 -0.337
158 Cu 1 11.000 5.668 5.668 -0.000 -0.336
159 Cu 1 11.000 5.657 5.657 -0.000 -0.314
160 Cu 1 11.000 5.676 5.676 -0.000 -0.352
161 O 2 6.000 2.648 2.648 -0.000 0.704
162 Cu 1 11.000 5.664 5.664 0.000 -0.328
163 Cu 1 11.000 5.695 5.695 0.000 -0.390
164 Cu 1 11.000 5.694 5.694 0.000 -0.387
165 O 2 6.000 2.654 2.654 0.000 0.691
166 Cu 1 11.000 5.642 5.642 -0.000 -0.283
167 Cu 1 11.000 5.673 5.673 -0.000 -0.345
168 Cu 1 11.000 5.636 5.636 -0.000 -0.272
169 O 2 6.000 2.649 2.649 0.000 0.702
170 Cu 1 11.000 5.662 5.662 -0.000 -0.324
171 Cu 1 11.000 5.686 5.686 0.000 -0.372
172 Cu 1 11.000 5.691 5.691 -0.000 -0.382
173 Cu 1 11.000 5.670 5.670 0.000 -0.341
174 O 2 6.000 2.645 2.645 0.000 0.710
175 Cu 1 11.000 5.567 5.567 -0.000 -0.133
176 O 2 6.000 2.668 2.668 0.000 0.665
177 O 2 6.000 2.742 2.742 0.000 0.516
178 Cu 1 11.000 5.643 5.643 -0.000 -0.286
179 O 2 6.000 2.644 2.644 0.000 0.712
180 O 2 6.000 2.726 2.726 -0.000 0.547
181 Cu 1 11.000 5.655 5.655 -0.000 -0.309
182 O 2 6.000 2.643 2.643 0.000 0.713
183 Cu 1 11.000 5.659 5.659 -0.000 -0.319
184 Cu 1 11.000 5.668 5.668 -0.000 -0.336
185 Cu 1 11.000 5.670 5.670 -0.000 -0.341
186 Cu 1 11.000 5.687 5.687 0.000 -0.374
187 O 2 6.000 2.666 2.666 0.000 0.669
188 O 2 6.000 2.733 2.733 -0.000 0.535
189 Cu 1 11.000 5.691 5.691 -0.000 -0.383
190 Cu 1 11.000 5.579 5.579 -0.000 -0.159
191 O 2 6.000 2.644 2.644 0.000 0.713
192 Cu 1 11.000 5.654 5.654 -0.000 -0.308
193 O 2 6.000 2.648 2.648 0.000 0.704
194 Cu 1 11.000 5.659 5.659 -0.000 -0.317
195 Cu 1 11.000 5.690 5.690 -0.000 -0.381
196 Cu 1 11.000 5.664 5.664 0.000 -0.328
197 O 2 6.000 2.634 2.634 0.000 0.732
198 Cu 1 11.000 5.661 5.661 -0.000 -0.323
199 Cu 1 11.000 5.662 5.662 0.000 -0.323
200 Cu 1 11.000 5.692 5.692 -0.000 -0.385
201 Cu 1 11.000 5.687 5.687 0.000 -0.373
202 O 2 6.000 2.673 2.673 0.000 0.655
203 Cu 1 11.000 5.668 5.668 -0.000 -0.336
204 O 2 6.000 2.690 2.690 0.000 0.621
205 O 2 6.000 2.747 2.747 0.000 0.507
206 Cu 1 11.000 5.647 5.647 -0.000 -0.293
207 O 2 6.000 2.643 2.643 0.000 0.714
208 Cu 1 11.000 5.654 5.654 0.000 -0.308
209 Cu 1 11.000 5.661 5.661 0.000 -0.323
210 Cu 1 11.000 5.675 5.675 -0.000 -0.350
211 Cu 1 11.000 5.644 5.644 -0.000 -0.288
212 Cu 1 11.000 5.659 5.659 -0.000 -0.318
213 Cu 1 11.000 5.642 5.642 -0.000 -0.285
214 O 2 6.000 2.744 2.744 -0.000 0.511
215 O 2 6.000 2.762 2.762 -0.000 0.476
216 O 2 6.000 2.730 2.730 -0.000 0.540
Total Charge 0.028
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.012 0.012 0.013 0.012 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.944 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.718
115 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.719
121 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.720
123 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.944 0.944 0.944 0.944 0.944 4.722
127 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.730
128 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.728
136 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.946 0.946 0.946 0.945 4.727
137 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.721
140 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.719
144 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.721
151 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.719
154 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.721
159 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.944 0.944 0.944 0.944 0.944 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.726
173 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.720
178 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.729
184 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.715
185 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.721
189 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.718
192 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.943 0.943 0.943 0.943 0.943 4.717
200 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.715
211 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.718
212 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.723
33 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.723
64 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.724
82 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.012 0.012 0.013 0.012 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.722
106 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.944 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.718
115 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.719
121 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.720
123 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.720
125 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.944 0.944 0.944 0.944 0.944 4.722
127 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.730
128 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.728
136 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.946 0.946 0.946 0.945 4.727
137 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.721
140 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.719
144 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.721
151 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.719
154 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.720
157 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.721
159 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.944 0.944 0.944 0.944 0.944 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.726
173 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.720
178 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.729
184 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.715
185 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.721
189 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.718
192 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.943 0.943 0.943 0.943 0.943 4.717
200 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.715
211 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.718
212 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.944 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.334435397831840
-------- Informations at step = 43 ------------
Optimization Method = BFGS
Total Energy = -8065.3344353978
Real energy change = -0.0094479853
Predicted change in energy = -0.0017127634
Scaling factor = 0.6901230236
Step size = 0.0284834766
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 390.844
Convergence check :
Max. step size = 0.0284834766
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0049673188
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0070909594
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0014746893
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 44
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 9.4 0.02195021 -8065.3391165013 -8.07E+03
2 Broy./Diag. 0.10E+00 11.6 0.00284243 -8066.0347047244 -6.96E-01
3 Broy./Diag. 0.10E+00 12.0 0.01044609 -8065.7193516859 3.15E-01
4 Broy./Diag. 0.10E+00 12.0 0.00121139 -8065.2931936162 4.26E-01
5 Broy./Diag. 0.10E+00 12.1 0.00197235 -8065.2626986766 3.05E-02
6 Broy./Diag. 0.10E+00 11.9 0.00055045 -8065.2491410892 1.36E-02
7 Broy./Diag. 0.10E+00 11.9 0.00078048 -8065.3208640108 -7.17E-02
8 Broy./Diag. 0.10E+00 11.9 0.00037328 -8065.3702789734 -4.94E-02
9 Broy./Diag. 0.10E+00 12.1 0.00024796 -8065.3524790735 1.78E-02
10 Broy./Diag. 0.10E+00 12.0 0.00032486 -8065.3349634053 1.75E-02
11 Broy./Diag. 0.10E+00 12.7 0.00011820 -8065.3291220786 5.84E-03
12 Broy./Diag. 0.10E+00 12.1 0.00016451 -8065.3292973578 -1.75E-04
13 Broy./Diag. 0.10E+00 12.4 0.00002483 -8065.3359102438 -6.61E-03
14 Broy./Diag. 0.10E+00 12.5 0.00011416 -8065.3365152061 -6.05E-04
15 Broy./Diag. 0.10E+00 12.2 0.00001125 -8065.3352302544 1.28E-03
16 Broy./Diag. 0.10E+00 12.9 0.00005551 -8065.3356593702 -4.29E-04
17 Broy./Diag. 0.10E+00 12.8 0.00000502 -8065.3371895743 -1.53E-03
18 Broy./Diag. 0.10E+00 13.0 0.00001993 -8065.3370654285 1.24E-04
19 Broy./Diag. 0.10E+00 12.4 0.00001013 -8065.3367596294 3.06E-04
20 Broy./Diag. 0.10E+00 12.5 0.00001021 -8065.3362457268 5.14E-04
21 Broy./Diag. 0.10E+00 12.7 0.00000837 -8065.3363155453 -6.98E-05
22 Broy./Diag. 0.10E+00 12.7 0.00000597 -8065.3370753971 -7.60E-04
23 Broy./Diag. 0.10E+00 12.9 0.00000748 -8065.3374348921 -3.59E-04
24 Broy./Diag. 0.10E+00 12.9 0.00000264 -8065.3373878545 4.70E-05
25 Broy./Diag. 0.10E+00 13.0 0.00000668 -8065.3370434619 3.44E-04
26 Broy./Diag. 0.10E+00 13.0 0.00000146 -8065.3365552057 4.88E-04
27 Broy./Diag. 0.10E+00 13.5 0.00000416 -8065.3365826489 -2.74E-05
28 Broy./Diag. 0.10E+00 13.0 0.00000076 -8065.3368055796 -2.23E-04
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -2015.9997261257 0.0002738743
Core density on regular grids: 2015.9999819707 -0.0000180293
Total charge density on r-space grids: 0.0002558450
Total charge density g-space grids: 0.0002558450
Overlap energy of the core charge distribution: 0.00001348505304
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.83297749240637
Hartree energy: 1542.32553647590635
Exchange-correlation energy: -1375.36785098062410
Dispersion energy: -1.58096961992493
DFT+U energy: 11.33974040274130
Total energy: -8065.33680557963271
Integrated absolute spin density : 0.0001368335
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.383100 5.383100 0.233800 0.000000
2 O 2 3.239705 3.239705 -0.479410 0.000000
3 O 2 3.231400 3.231401 -0.462801 -0.000000
4 Cu 1 5.414609 5.414609 0.170782 -0.000000
5 Cu 1 5.412877 5.412877 0.174246 -0.000000
6 Cu 1 5.413122 5.413122 0.173756 0.000000
7 O 2 3.241614 3.241614 -0.483228 0.000000
8 Cu 1 5.292428 5.292428 0.415145 0.000000
9 Cu 1 5.386686 5.386685 0.226629 0.000000
10 Cu 1 5.398081 5.398081 0.203838 -0.000000
11 Cu 1 5.387441 5.387441 0.225118 0.000000
12 O 2 3.233047 3.233047 -0.466095 0.000000
13 Cu 1 5.413001 5.413001 0.173998 -0.000000
14 Cu 1 5.412852 5.412852 0.174296 -0.000000
15 O 2 3.241672 3.241672 -0.483344 0.000000
16 Cu 1 5.413567 5.413567 0.172866 0.000000
17 Cu 1 5.412758 5.412758 0.174484 0.000000
18 Cu 1 5.412816 5.412816 0.174368 0.000000
19 O 2 3.241824 3.241824 -0.483648 -0.000000
20 Cu 1 5.293342 5.293342 0.413315 0.000000
21 Cu 1 5.388273 5.388273 0.223454 0.000000
22 Cu 1 5.386011 5.386011 0.227978 0.000000
23 Cu 1 5.391462 5.391462 0.217076 0.000000
24 O 2 3.233242 3.233242 -0.466483 -0.000000
25 Cu 1 5.374377 5.374377 0.251247 -0.000000
26 O 2 3.239159 3.239159 -0.478318 -0.000000
27 O 2 3.233126 3.233126 -0.466252 -0.000001
28 Cu 1 5.291697 5.291697 0.416607 0.000000
29 Cu 1 5.388982 5.388982 0.222036 0.000000
30 Cu 1 5.401260 5.401261 0.197479 -0.000000
31 Cu 1 5.391288 5.391288 0.217424 0.000000
32 O 2 3.232005 3.232005 -0.464010 -0.000000
33 Cu 1 5.382398 5.382398 0.235204 0.000000
34 O 2 3.240235 3.240235 -0.480471 -0.000000
35 O 2 3.227855 3.227855 -0.455710 -0.000000
36 Cu 1 5.412719 5.412719 0.174562 -0.000000
37 O 2 3.229375 3.229375 -0.458750 -0.000000
38 Cu 1 5.413943 5.413943 0.172114 -0.000000
39 Cu 1 5.412897 5.412897 0.174206 -0.000000
40 Cu 1 5.413197 5.413197 0.173606 -0.000000
41 O 2 3.241570 3.241570 -0.483139 0.000000
42 Cu 1 5.291895 5.291896 0.416209 -0.000000
43 Cu 1 5.392516 5.392516 0.214967 0.000000
44 Cu 1 5.396851 5.396851 0.206298 0.000000
45 Cu 1 5.389845 5.389845 0.220310 0.000000
46 O 2 3.231241 3.231242 -0.462483 -0.000000
47 Cu 1 5.384268 5.384267 0.231465 0.000000
48 O 2 3.240102 3.240102 -0.480205 0.000000
49 Cu 1 5.413319 5.413319 0.173362 0.000000
50 Cu 1 5.411737 5.411737 0.176525 0.000000
51 O 2 3.241733 3.241733 -0.483466 -0.000000
52 Cu 1 5.292884 5.292884 0.414233 0.000000
53 Cu 1 5.385271 5.385271 0.229459 -0.000000
54 Cu 1 5.390743 5.390743 0.218514 0.000000
55 Cu 1 5.390971 5.390970 0.218059 0.000000
56 O 2 3.232957 3.232957 -0.465914 -0.000000
57 Cu 1 5.378118 5.378118 0.243764 -0.000000
58 O 2 3.239547 3.239547 -0.479095 0.000000
59 O 2 3.234955 3.234956 -0.469911 -0.000000
60 Cu 1 5.414438 5.414438 0.171124 0.000000
61 Cu 1 5.413970 5.413970 0.172060 0.000000
62 Cu 1 5.412903 5.412903 0.174194 0.000000
63 O 2 3.241614 3.241614 -0.483228 -0.000001
64 Cu 1 5.387639 5.387639 0.224722 0.000000
65 O 2 3.240139 3.240139 -0.480278 0.000000
66 O 2 3.232012 3.232012 -0.464025 -0.000000
67 Cu 1 5.413029 5.413029 0.173942 -0.000000
68 Cu 1 5.291739 5.291739 0.416522 0.000000
69 Cu 1 5.390301 5.390301 0.219397 0.000000
70 Cu 1 5.400763 5.400763 0.198474 0.000000
71 Cu 1 5.389739 5.389739 0.220521 0.000000
72 O 2 3.231794 3.231794 -0.463588 -0.000000
73 Cu 1 5.388045 5.388045 0.223911 0.000000
74 Cu 1 5.376662 5.376662 0.246676 -0.000000
75 O 2 3.239748 3.239747 -0.479495 0.000000
76 O 2 3.230644 3.230645 -0.461289 -0.000001
77 Cu 1 5.384697 5.384697 0.230606 0.000000
78 O 2 3.240005 3.240005 -0.480009 0.000000
79 O 2 3.233955 3.233955 -0.467910 -0.000000
80 Cu 1 5.393596 5.393596 0.212808 0.000000
81 O 2 3.228743 3.228744 -0.457487 -0.000000
82 Cu 1 5.390357 5.390356 0.219287 0.000001
83 Cu 1 5.387787 5.387787 0.224426 0.000000
84 O 2 3.240400 3.240399 -0.480799 0.000000
85 Cu 1 5.292697 5.292697 0.414606 -0.000000
86 Cu 1 5.396919 5.396919 0.206162 0.000000
87 Cu 1 5.389339 5.389338 0.221323 0.000001
88 O 2 3.232876 3.232877 -0.465753 -0.000000
89 Cu 1 5.414344 5.414344 0.171312 -0.000000
90 Cu 1 5.412687 5.412687 0.174625 -0.000000
91 Cu 1 5.412580 5.412580 0.174841 -0.000000
92 O 2 3.241685 3.241685 -0.483371 0.000000
93 Cu 1 5.413525 5.413525 0.172950 -0.000000
94 Cu 1 5.413018 5.413018 0.173964 -0.000000
95 O 2 3.241673 3.241673 -0.483346 0.000000
96 Cu 1 5.414186 5.414186 0.171628 -0.000000
97 Cu 1 5.413730 5.413730 0.172539 0.000000
98 Cu 1 5.413151 5.413151 0.173698 -0.000000
99 O 2 3.241535 3.241535 -0.483070 0.000000
100 Cu 1 5.291827 5.291827 0.416347 0.000000
101 Cu 1 5.391713 5.391713 0.216574 0.000000
102 Cu 1 5.390478 5.390477 0.219045 0.000000
103 O 2 3.232917 3.232917 -0.465834 -0.000000
104 Cu 1 5.412995 5.412995 0.174011 -0.000000
105 Cu 1 5.290973 5.290973 0.418053 -0.000000
106 Cu 1 5.403686 5.403686 0.192627 0.000000
107 Cu 1 5.389438 5.389437 0.221125 0.000000
108 O 2 3.232001 3.232002 -0.464003 -0.000000
109 Cu 1 5.353148 5.353149 0.293703 -0.000001
110 Cu 1 5.402180 5.402180 0.195640 0.000000
111 Cu 1 5.366709 5.366708 0.266583 0.000000
112 O 2 3.226497 3.226497 -0.452993 -0.000000
113 Cu 1 5.391185 5.391185 0.217630 -0.000000
114 Cu 1 5.407312 5.407312 0.185375 -0.000000
115 Cu 1 5.379518 5.379518 0.240964 -0.000000
116 Cu 1 5.394724 5.394725 0.210551 -0.000001
117 O 2 3.245340 3.245340 -0.490680 0.000000
118 Cu 1 5.322074 5.322074 0.355852 0.000001
119 O 2 3.234127 3.234128 -0.468255 -0.000001
120 Cu 1 5.363759 5.363759 0.272482 -0.000001
121 Cu 1 5.353587 5.353586 0.292827 0.000000
122 O 2 3.230925 3.230925 -0.461850 0.000000
123 Cu 1 5.389500 5.389500 0.221000 0.000000
124 Cu 1 5.394235 5.394234 0.211531 0.000000
125 Cu 1 5.398946 5.398946 0.202108 0.000000
126 O 2 3.227878 3.227878 -0.455755 -0.000000
127 Cu 1 5.386941 5.386941 0.226118 0.000000
128 Cu 1 5.397273 5.397273 0.205454 0.000000
129 Cu 1 5.396592 5.396592 0.206816 -0.000000
130 O 2 3.242151 3.242151 -0.484302 0.000000
131 Cu 1 5.363217 5.363217 0.273567 0.000000
132 Cu 1 5.372616 5.372615 0.254769 0.000001
133 Cu 1 5.373831 5.373831 0.252338 0.000000
134 O 2 3.225596 3.225596 -0.451192 -0.000000
135 Cu 1 5.401473 5.401472 0.197055 0.000000
136 Cu 1 5.393598 5.393599 0.212804 -0.000001
137 Cu 1 5.390565 5.390565 0.218870 -0.000000
138 Cu 1 5.399134 5.399135 0.201731 -0.000000
139 O 2 3.249665 3.249665 -0.499330 0.000000
140 Cu 1 5.306771 5.306772 0.386457 -0.000000
141 O 2 3.233095 3.233095 -0.466190 -0.000001
142 Cu 1 5.394093 5.394093 0.211814 0.000000
143 Cu 1 5.390101 5.390101 0.219798 0.000000
144 Cu 1 5.367602 5.367602 0.264796 -0.000000
145 Cu 1 5.395744 5.395745 0.208511 -0.000001
146 O 2 3.240612 3.240612 -0.481225 -0.000000
147 Cu 1 5.362474 5.362474 0.275051 0.000000
148 O 2 3.232760 3.232760 -0.465520 -0.000001
149 O 2 3.239151 3.239149 -0.478301 0.000002
150 Cu 1 5.354260 5.354260 0.291480 0.000000
151 Cu 1 5.398460 5.398460 0.203079 -0.000000
152 Cu 1 5.358322 5.358322 0.283355 0.000000
153 O 2 3.222879 3.222880 -0.445760 -0.000001
154 Cu 1 5.352494 5.352494 0.295012 -0.000000
155 O 2 3.233242 3.233243 -0.466485 -0.000001
156 O 2 3.245673 3.245673 -0.491346 0.000001
157 Cu 1 5.358476 5.358476 0.283048 -0.000000
158 Cu 1 5.394185 5.394184 0.211631 0.000000
159 Cu 1 5.375725 5.375726 0.248549 -0.000000
160 Cu 1 5.391539 5.391540 0.216921 -0.000001
161 O 2 3.227083 3.227083 -0.454166 0.000000
162 Cu 1 5.382111 5.382111 0.235778 0.000000
163 Cu 1 5.401068 5.401068 0.197863 0.000000
164 Cu 1 5.398259 5.398259 0.203482 -0.000000
165 O 2 3.239594 3.239594 -0.479188 0.000000
166 Cu 1 5.351628 5.351628 0.296744 0.000001
167 Cu 1 5.401851 5.401851 0.196297 -0.000000
168 Cu 1 5.360283 5.360283 0.279434 0.000000
169 O 2 3.224803 3.224804 -0.449608 -0.000001
170 Cu 1 5.396347 5.396347 0.207306 0.000000
171 Cu 1 5.405736 5.405736 0.188528 -0.000000
172 Cu 1 5.397056 5.397056 0.205888 0.000000
173 Cu 1 5.378811 5.378811 0.242379 -0.000000
174 O 2 3.249021 3.249021 -0.498043 -0.000000
175 Cu 1 5.307106 5.307106 0.385788 -0.000000
176 O 2 3.226317 3.226319 -0.452636 -0.000001
177 O 2 3.237083 3.237083 -0.474166 -0.000000
178 Cu 1 5.349134 5.349133 0.301733 0.000001
179 O 2 3.233685 3.233685 -0.467369 -0.000000
180 O 2 3.245165 3.245165 -0.490330 0.000000
181 Cu 1 5.376926 5.376926 0.246148 -0.000000
182 O 2 3.227509 3.227509 -0.455017 -0.000000
183 Cu 1 5.393918 5.393919 0.212163 -0.000001
184 Cu 1 5.394796 5.394796 0.210408 0.000000
185 Cu 1 5.365206 5.365207 0.269587 -0.000000
186 Cu 1 5.397525 5.397526 0.204949 -0.000001
187 O 2 3.243489 3.243489 -0.486978 0.000000
188 O 2 3.244038 3.244037 -0.488076 0.000001
189 Cu 1 5.372671 5.372671 0.254657 0.000000
190 Cu 1 5.309783 5.309782 0.380435 0.000000
191 O 2 3.235724 3.235724 -0.471448 -0.000000
192 Cu 1 5.365741 5.365742 0.268517 -0.000000
193 O 2 3.227610 3.227610 -0.455220 -0.000000
194 Cu 1 5.385326 5.385326 0.229348 -0.000001
195 Cu 1 5.387865 5.387865 0.224270 0.000000
196 Cu 1 5.381133 5.381134 0.237732 -0.000001
197 O 2 3.250108 3.250109 -0.500217 -0.000001
198 Cu 1 5.392978 5.392979 0.214043 -0.000001
199 Cu 1 5.389581 5.389581 0.220838 0.000000
200 Cu 1 5.373628 5.373627 0.252746 0.000001
201 Cu 1 5.398583 5.398584 0.202834 -0.000001
202 O 2 3.241349 3.241349 -0.482698 -0.000000
203 Cu 1 5.356426 5.356425 0.287149 0.000001
204 O 2 3.225903 3.225903 -0.451805 0.000000
205 O 2 3.237054 3.237053 -0.474107 0.000000
206 Cu 1 5.357056 5.357056 0.285888 -0.000000
207 O 2 3.222206 3.222207 -0.444413 -0.000001
208 Cu 1 5.392079 5.392078 0.215843 0.000000
209 Cu 1 5.383549 5.383550 0.232901 -0.000000
210 Cu 1 5.397463 5.397463 0.205074 -0.000000
211 Cu 1 5.357757 5.357758 0.284485 -0.000000
212 Cu 1 5.372755 5.372755 0.254490 0.000001
213 Cu 1 5.362628 5.362627 0.274745 0.000001
214 O 2 3.244675 3.244673 -0.489348 0.000002
215 O 2 3.240256 3.240255 -0.480510 0.000001
216 O 2 3.245949 3.245948 -0.491897 0.000001
# Total charge and spin 1008.000000 1008.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.695 5.695 0.000 -0.390
2 O 2 6.000 2.620 2.620 0.000 0.760
3 O 2 6.000 2.628 2.628 -0.000 0.745
4 Cu 1 11.000 5.714 5.714 -0.000 -0.428
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.427
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 -0.000 0.003
9 Cu 1 11.000 5.690 5.690 0.000 -0.381
10 Cu 1 11.000 5.686 5.686 0.000 -0.373
11 Cu 1 11.000 5.691 5.691 0.000 -0.382
12 O 2 6.000 2.621 2.621 0.000 0.759
13 Cu 1 11.000 5.714 5.714 -0.000 -0.428
14 Cu 1 11.000 5.714 5.714 -0.000 -0.428
15 O 2 6.000 2.735 2.735 0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.713 5.713 0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 -0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.687 5.687 0.000 -0.374
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.691 5.691 0.000 -0.382
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.692 5.692 -0.000 -0.384
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.629 2.629 -0.000 0.742
28 Cu 1 11.000 5.498 5.498 -0.000 0.004
29 Cu 1 11.000 5.691 5.691 0.000 -0.382
30 Cu 1 11.000 5.687 5.687 0.000 -0.374
31 Cu 1 11.000 5.690 5.690 0.000 -0.381
32 O 2 6.000 2.620 2.620 -0.000 0.759
33 Cu 1 11.000 5.689 5.689 0.000 -0.378
34 O 2 6.000 2.620 2.620 -0.000 0.759
35 O 2 6.000 2.627 2.627 -0.000 0.746
36 Cu 1 11.000 5.714 5.714 -0.000 -0.427
37 O 2 6.000 2.629 2.629 -0.000 0.742
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.428
41 O 2 6.000 2.735 2.735 0.000 0.530
42 Cu 1 11.000 5.498 5.498 -0.000 0.004
43 Cu 1 11.000 5.690 5.690 0.000 -0.379
44 Cu 1 11.000 5.687 5.687 0.000 -0.374
45 Cu 1 11.000 5.692 5.692 0.000 -0.384
46 O 2 6.000 2.621 2.621 -0.000 0.759
47 Cu 1 11.000 5.694 5.694 0.000 -0.388
48 O 2 6.000 2.620 2.620 0.000 0.759
49 Cu 1 11.000 5.714 5.714 0.000 -0.427
50 Cu 1 11.000 5.713 5.713 0.000 -0.427
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.499 5.499 0.000 0.003
53 Cu 1 11.000 5.690 5.690 0.000 -0.380
54 Cu 1 11.000 5.687 5.687 0.000 -0.374
55 Cu 1 11.000 5.689 5.689 0.000 -0.378
56 O 2 6.000 2.621 2.621 -0.000 0.759
57 Cu 1 11.000 5.693 5.693 -0.000 -0.387
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.629 2.629 -0.000 0.741
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.695 5.695 0.000 -0.390
65 O 2 6.000 2.620 2.620 0.000 0.759
66 O 2 6.000 2.628 2.628 -0.000 0.744
67 Cu 1 11.000 5.714 5.714 -0.000 -0.427
68 Cu 1 11.000 5.498 5.498 0.000 0.004
69 Cu 1 11.000 5.690 5.690 0.000 -0.381
70 Cu 1 11.000 5.686 5.686 0.000 -0.373
71 Cu 1 11.000 5.691 5.691 0.000 -0.382
72 O 2 6.000 2.621 2.621 -0.000 0.759
73 Cu 1 11.000 5.691 5.691 0.000 -0.382
74 Cu 1 11.000 5.695 5.695 0.000 -0.391
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.629 2.629 -0.000 0.741
77 Cu 1 11.000 5.694 5.694 0.000 -0.388
78 O 2 6.000 2.620 2.620 -0.000 0.759
79 O 2 6.000 2.627 2.627 -0.000 0.745
80 Cu 1 11.000 5.689 5.689 0.000 -0.377
81 O 2 6.000 2.628 2.628 -0.000 0.743
82 Cu 1 11.000 5.692 5.692 0.000 -0.383
83 Cu 1 11.000 5.691 5.691 0.000 -0.382
84 O 2 6.000 2.621 2.621 0.000 0.759
85 Cu 1 11.000 5.498 5.498 -0.000 0.003
86 Cu 1 11.000 5.686 5.686 0.000 -0.372
87 Cu 1 11.000 5.690 5.690 0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.714 5.714 -0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.714 5.714 0.000 -0.427
95 O 2 6.000 2.735 2.735 0.000 0.530
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.689 5.689 0.000 -0.377
102 Cu 1 11.000 5.691 5.691 0.000 -0.382
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.498 5.498 -0.000 0.005
106 Cu 1 11.000 5.687 5.687 0.000 -0.373
107 Cu 1 11.000 5.692 5.692 0.000 -0.384
108 O 2 6.000 2.621 2.621 -0.000 0.759
109 Cu 1 11.000 5.644 5.644 -0.000 -0.289
110 Cu 1 11.000 5.670 5.670 -0.000 -0.340
111 Cu 1 11.000 5.644 5.644 -0.000 -0.288
112 O 2 6.000 2.651 2.651 -0.000 0.697
113 Cu 1 11.000 5.656 5.656 0.000 -0.313
114 Cu 1 11.000 5.685 5.685 0.000 -0.369
115 Cu 1 11.000 5.679 5.679 -0.000 -0.357
116 Cu 1 11.000 5.675 5.675 -0.000 -0.350
117 O 2 6.000 2.633 2.633 0.000 0.734
118 Cu 1 11.000 5.589 5.589 -0.000 -0.178
119 O 2 6.000 2.650 2.650 -0.000 0.700
120 Cu 1 11.000 5.676 5.676 -0.000 -0.351
121 Cu 1 11.000 5.669 5.669 0.000 -0.339
122 O 2 6.000 2.684 2.684 0.000 0.633
123 Cu 1 11.000 5.656 5.656 -0.000 -0.311
124 Cu 1 11.000 5.669 5.669 0.000 -0.337
125 Cu 1 11.000 5.682 5.682 0.000 -0.364
126 O 2 6.000 2.646 2.646 0.000 0.708
127 Cu 1 11.000 5.659 5.659 0.000 -0.317
128 Cu 1 11.000 5.669 5.669 -0.000 -0.338
129 Cu 1 11.000 5.686 5.686 0.000 -0.372
130 O 2 6.000 2.657 2.657 -0.000 0.686
131 Cu 1 11.000 5.642 5.642 -0.000 -0.284
132 Cu 1 11.000 5.661 5.661 0.000 -0.321
133 Cu 1 11.000 5.650 5.650 0.000 -0.301
134 O 2 6.000 2.654 2.654 -0.000 0.693
135 Cu 1 11.000 5.659 5.659 0.000 -0.319
136 Cu 1 11.000 5.668 5.668 -0.000 -0.337
137 Cu 1 11.000 5.683 5.683 0.000 -0.366
138 Cu 1 11.000 5.687 5.687 -0.000 -0.374
139 O 2 6.000 2.661 2.661 -0.000 0.678
140 Cu 1 11.000 5.552 5.552 -0.000 -0.104
141 O 2 6.000 2.633 2.633 -0.000 0.735
142 Cu 1 11.000 5.661 5.661 0.000 -0.323
143 Cu 1 11.000 5.665 5.665 0.000 -0.329
144 Cu 1 11.000 5.676 5.676 0.000 -0.352
145 Cu 1 11.000 5.676 5.676 0.000 -0.353
146 O 2 6.000 2.669 2.669 -0.000 0.661
147 Cu 1 11.000 5.679 5.679 0.000 -0.358
148 O 2 6.000 2.680 2.680 -0.000 0.641
149 O 2 6.000 2.762 2.762 0.000 0.475
150 Cu 1 11.000 5.644 5.644 0.000 -0.288
151 Cu 1 11.000 5.671 5.671 -0.000 -0.343
152 Cu 1 11.000 5.637 5.637 0.000 -0.274
153 O 2 6.000 2.646 2.646 -0.000 0.708
154 Cu 1 11.000 5.664 5.664 -0.000 -0.329
155 O 2 6.000 2.649 2.649 -0.000 0.703
156 O 2 6.000 2.732 2.732 0.000 0.536
157 Cu 1 11.000 5.671 5.671 0.000 -0.342
158 Cu 1 11.000 5.669 5.669 0.000 -0.337
159 Cu 1 11.000 5.656 5.656 0.000 -0.311
160 Cu 1 11.000 5.676 5.676 -0.000 -0.353
161 O 2 6.000 2.647 2.647 0.000 0.705
162 Cu 1 11.000 5.662 5.662 -0.000 -0.324
163 Cu 1 11.000 5.694 5.694 0.000 -0.389
164 Cu 1 11.000 5.694 5.694 -0.000 -0.387
165 O 2 6.000 2.653 2.653 0.000 0.694
166 Cu 1 11.000 5.642 5.642 0.000 -0.285
167 Cu 1 11.000 5.675 5.675 0.000 -0.349
168 Cu 1 11.000 5.635 5.635 0.000 -0.271
169 O 2 6.000 2.649 2.649 -0.000 0.702
170 Cu 1 11.000 5.661 5.661 0.000 -0.322
171 Cu 1 11.000 5.687 5.687 -0.000 -0.374
172 Cu 1 11.000 5.692 5.692 0.000 -0.384
173 Cu 1 11.000 5.668 5.668 0.000 -0.337
174 O 2 6.000 2.646 2.646 -0.000 0.709
175 Cu 1 11.000 5.565 5.565 0.000 -0.129
176 O 2 6.000 2.667 2.667 -0.000 0.667
177 O 2 6.000 2.742 2.742 -0.000 0.515
178 Cu 1 11.000 5.649 5.649 0.000 -0.298
179 O 2 6.000 2.646 2.646 -0.000 0.708
180 O 2 6.000 2.728 2.728 0.000 0.543
181 Cu 1 11.000 5.651 5.651 0.000 -0.302
182 O 2 6.000 2.644 2.644 -0.000 0.712
183 Cu 1 11.000 5.658 5.658 0.000 -0.317
184 Cu 1 11.000 5.670 5.670 -0.000 -0.341
185 Cu 1 11.000 5.669 5.669 -0.000 -0.338
186 Cu 1 11.000 5.689 5.689 -0.000 -0.379
187 O 2 6.000 2.662 2.662 0.000 0.677
188 O 2 6.000 2.734 2.734 0.000 0.531
189 Cu 1 11.000 5.690 5.690 0.000 -0.380
190 Cu 1 11.000 5.580 5.580 0.000 -0.160
191 O 2 6.000 2.644 2.644 -0.000 0.713
192 Cu 1 11.000 5.655 5.655 0.000 -0.309
193 O 2 6.000 2.648 2.648 -0.000 0.704
194 Cu 1 11.000 5.658 5.658 0.000 -0.315
195 Cu 1 11.000 5.688 5.688 0.000 -0.376
196 Cu 1 11.000 5.665 5.665 -0.000 -0.330
197 O 2 6.000 2.636 2.636 -0.000 0.729
198 Cu 1 11.000 5.660 5.660 0.000 -0.321
199 Cu 1 11.000 5.665 5.665 -0.000 -0.330
200 Cu 1 11.000 5.690 5.690 0.000 -0.380
201 Cu 1 11.000 5.683 5.683 -0.000 -0.366
202 O 2 6.000 2.674 2.674 -0.000 0.653
203 Cu 1 11.000 5.666 5.666 0.000 -0.331
204 O 2 6.000 2.687 2.687 -0.000 0.625
205 O 2 6.000 2.744 2.744 0.000 0.513
206 Cu 1 11.000 5.647 5.647 0.000 -0.294
207 O 2 6.000 2.645 2.645 -0.000 0.709
208 Cu 1 11.000 5.657 5.657 0.000 -0.314
209 Cu 1 11.000 5.660 5.660 -0.000 -0.320
210 Cu 1 11.000 5.675 5.675 0.000 -0.349
211 Cu 1 11.000 5.644 5.644 0.000 -0.288
212 Cu 1 11.000 5.658 5.658 0.000 -0.316
213 Cu 1 11.000 5.643 5.643 0.000 -0.286
214 O 2 6.000 2.742 2.742 0.000 0.516
215 O 2 6.000 2.761 2.761 0.000 0.478
216 O 2 6.000 2.732 2.732 0.000 0.535
Total Charge 0.028
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.012 0.012 0.013 0.012 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.721
106 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.943 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.718
115 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.719
121 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.719
123 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.944 0.944 0.944 0.944 0.944 4.722
127 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.730
128 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.013 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.729
136 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.727
137 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.010 0.010 0.010 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.721
140 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.721
151 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.720
154 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.721
159 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.944 0.945 0.945 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.720
178 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.728
184 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.715
185 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.721
189 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.718
192 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.718
200 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.945 0.945 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.715
211 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.722
80 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.012 0.012 0.013 0.012 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.721
106 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.943 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.718
115 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.724
116 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.722
118 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.719
121 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.719
123 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.944 0.944 0.944 0.944 0.944 4.722
127 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.730
128 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.716
131 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.721
135 2 0.012 0.012 0.013 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.729
136 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.727
137 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.730
138 2 0.011 0.010 0.010 0.010 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.721
140 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.945 0.945 0.945 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.721
151 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.720
154 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.721
159 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.722
167 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.944 0.945 0.945 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.720
178 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.728
184 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.715
185 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.730
186 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.721
189 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.718
192 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.945 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.718
200 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.945 0.945 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.945 0.945 0.945 0.945 0.945 4.723
208 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.715
211 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.944 0.944 0.944 0.944 4.718
213 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.336791835630720
-------- Informations at step = 44 ------------
Optimization Method = BFGS
Total Energy = -8065.3367918356
Real energy change = -0.0023564378
Predicted change in energy = -0.0023633794
Scaling factor = 0.6901230236
Step size = 0.0496603841
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 366.186
Convergence check :
Max. step size = 0.0496603841
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0076127856
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0065694924
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0013485846
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 45
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 9.4 0.00942438 -8065.3194912971 -8.07E+03
2 Broy./Diag. 0.10E+00 11.8 0.00108084 -8064.9609623324 3.59E-01
3 Broy./Diag. 0.10E+00 12.1 0.00396732 -8065.1224266624 -1.61E-01
4 Broy./Diag. 0.10E+00 12.1 0.00056340 -8065.3312653646 -2.09E-01
5 Broy./Diag. 0.10E+00 11.9 0.00081018 -8065.3502403525 -1.90E-02
6 Broy./Diag. 0.10E+00 11.9 0.00031261 -8065.3654982022 -1.53E-02
7 Broy./Diag. 0.10E+00 12.1 0.00040046 -8065.3359260048 2.96E-02
8 Broy./Diag. 0.10E+00 13.0 0.00017270 -8065.3156659249 2.03E-02
9 Broy./Diag. 0.10E+00 12.0 0.00012407 -8065.3230340165 -7.37E-03
10 Broy./Diag. 0.10E+00 12.1 0.00014692 -8065.3307982150 -7.76E-03
11 Broy./Diag. 0.10E+00 12.9 0.00005102 -8065.3342124295 -3.41E-03
12 Broy./Diag. 0.10E+00 12.2 0.00006214 -8065.3347233625 -5.11E-04
13 Broy./Diag. 0.10E+00 12.8 0.00001031 -8065.3326284065 2.09E-03
14 Broy./Diag. 0.10E+00 12.0 0.00003874 -8065.3325673869 6.10E-05
15 Broy./Diag. 0.10E+00 11.9 0.00000403 -8065.3332993302 -7.32E-04
16 Broy./Diag. 0.10E+00 12.6 0.00002549 -8065.3330128865 2.86E-04
17 Broy./Diag. 0.10E+00 12.3 0.00000285 -8065.3325409761 4.72E-04
18 Broy./Diag. 0.10E+00 12.2 0.00001116 -8065.3327479099 -2.07E-04
19 Broy./Diag. 0.10E+00 13.0 0.00000412 -8065.3331596463 -4.12E-04
20 Broy./Diag. 0.10E+00 12.0 0.00000541 -8065.3334462632 -2.87E-04
21 Broy./Diag. 0.10E+00 12.4 0.00000449 -8065.3335045099 -5.82E-05
22 Broy./Diag. 0.10E+00 12.5 0.00000252 -8065.3331973352 3.07E-04
23 Broy./Diag. 0.10E+00 13.5 0.00000349 -8065.3330427471 1.55E-04
24 Broy./Diag. 0.10E+00 12.6 0.00000079 -8065.3330512531 -8.51E-06
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -2015.9997262129 0.0002737871
Core density on regular grids: 2015.9999819662 -0.0000180338
Total charge density on r-space grids: 0.0002557533
Total charge density g-space grids: 0.0002557533
Overlap energy of the core charge distribution: 0.00001344003447
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.84240244824832
Hartree energy: 1542.32746831189866
Exchange-correlation energy: -1375.37661428216575
Dispersion energy: -1.58189074662263
DFT+U energy: 11.34182241067858
Total energy: -8065.33305125311745
Integrated absolute spin density : 0.0001796639
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.382815 5.382815 0.234371 -0.000000
2 O 2 3.239618 3.239619 -0.479237 -0.000000
3 O 2 3.231352 3.231352 -0.462704 0.000000
4 Cu 1 5.414688 5.414687 0.170625 0.000000
5 Cu 1 5.412847 5.412847 0.174306 0.000000
6 Cu 1 5.413138 5.413137 0.173725 0.000000
7 O 2 3.241601 3.241602 -0.483203 -0.000001
8 Cu 1 5.292397 5.292397 0.415206 -0.000000
9 Cu 1 5.386963 5.386963 0.226075 0.000000
10 Cu 1 5.398187 5.398188 0.203625 -0.000001
11 Cu 1 5.387551 5.387551 0.224897 -0.000000
12 O 2 3.232955 3.232954 -0.465909 0.000000
13 Cu 1 5.412978 5.412978 0.174044 -0.000000
14 Cu 1 5.412824 5.412824 0.174352 0.000000
15 O 2 3.241673 3.241673 -0.483345 0.000000
16 Cu 1 5.413604 5.413604 0.172792 -0.000000
17 Cu 1 5.412726 5.412726 0.174548 -0.000000
18 Cu 1 5.412861 5.412861 0.174277 -0.000000
19 O 2 3.241817 3.241816 -0.483633 0.000000
20 Cu 1 5.293408 5.293408 0.413184 -0.000000
21 Cu 1 5.388145 5.388146 0.223709 -0.000001
22 Cu 1 5.385833 5.385834 0.228333 -0.000000
23 Cu 1 5.391544 5.391544 0.216912 -0.000000
24 O 2 3.233282 3.233281 -0.466562 0.000001
25 Cu 1 5.374398 5.374398 0.251204 -0.000001
26 O 2 3.239205 3.239204 -0.478409 0.000001
27 O 2 3.232732 3.232732 -0.465464 -0.000000
28 Cu 1 5.291640 5.291639 0.416721 0.000000
29 Cu 1 5.389420 5.389420 0.221160 -0.000000
30 Cu 1 5.401707 5.401707 0.196586 -0.000000
31 Cu 1 5.391391 5.391391 0.217218 0.000001
32 O 2 3.231879 3.231879 -0.463758 -0.000000
33 Cu 1 5.382270 5.382270 0.235459 -0.000000
34 O 2 3.240195 3.240195 -0.480390 0.000000
35 O 2 3.227683 3.227683 -0.455367 0.000000
36 Cu 1 5.412729 5.412729 0.174542 0.000000
37 O 2 3.229250 3.229250 -0.458500 -0.000000
38 Cu 1 5.413895 5.413895 0.172210 0.000000
39 Cu 1 5.412942 5.412942 0.174117 0.000000
40 Cu 1 5.413201 5.413200 0.173599 0.000001
41 O 2 3.241583 3.241584 -0.483168 -0.000001
42 Cu 1 5.291929 5.291928 0.416143 0.000001
43 Cu 1 5.392536 5.392536 0.214928 0.000000
44 Cu 1 5.397239 5.397238 0.205523 0.000000
45 Cu 1 5.389949 5.389947 0.220104 0.000001
46 O 2 3.231135 3.231136 -0.462272 -0.000001
47 Cu 1 5.384782 5.384783 0.230435 -0.000001
48 O 2 3.240124 3.240124 -0.480248 -0.000000
49 Cu 1 5.413355 5.413355 0.173291 0.000000
50 Cu 1 5.411732 5.411732 0.176536 0.000000
51 O 2 3.241728 3.241728 -0.483456 -0.000000
52 Cu 1 5.292887 5.292887 0.414226 0.000000
53 Cu 1 5.385142 5.385142 0.229716 -0.000000
54 Cu 1 5.390985 5.390986 0.218029 -0.000000
55 Cu 1 5.390957 5.390957 0.218086 0.000000
56 O 2 3.232976 3.232977 -0.465953 -0.000000
57 Cu 1 5.378078 5.378077 0.243845 0.000001
58 O 2 3.239558 3.239558 -0.479116 -0.000000
59 O 2 3.235062 3.235062 -0.470124 -0.000000
60 Cu 1 5.414460 5.414459 0.171081 0.000000
61 Cu 1 5.413969 5.413969 0.172063 0.000000
62 Cu 1 5.412931 5.412930 0.174139 0.000000
63 O 2 3.241608 3.241608 -0.483216 -0.000000
64 Cu 1 5.387117 5.387116 0.225767 0.000001
65 O 2 3.240084 3.240084 -0.480168 -0.000000
66 O 2 3.232052 3.232052 -0.464103 0.000000
67 Cu 1 5.413021 5.413021 0.173959 0.000000
68 Cu 1 5.291761 5.291761 0.416478 -0.000000
69 Cu 1 5.390465 5.390465 0.219069 -0.000000
70 Cu 1 5.400986 5.400987 0.198027 -0.000000
71 Cu 1 5.389581 5.389581 0.220838 0.000000
72 O 2 3.231784 3.231784 -0.463567 0.000000
73 Cu 1 5.388179 5.388179 0.223642 -0.000000
74 Cu 1 5.377580 5.377579 0.244842 0.000001
75 O 2 3.239821 3.239822 -0.479644 -0.000001
76 O 2 3.230559 3.230558 -0.461117 0.000000
77 Cu 1 5.385191 5.385191 0.229618 0.000000
78 O 2 3.240050 3.240051 -0.480101 -0.000000
79 O 2 3.234065 3.234065 -0.468130 -0.000000
80 Cu 1 5.393811 5.393810 0.212379 0.000000
81 O 2 3.228675 3.228676 -0.457351 -0.000000
82 Cu 1 5.390344 5.390344 0.219312 0.000000
83 Cu 1 5.387769 5.387769 0.224462 -0.000000
84 O 2 3.240336 3.240336 -0.480672 -0.000000
85 Cu 1 5.292674 5.292674 0.414651 -0.000000
86 Cu 1 5.397306 5.397307 0.205387 -0.000001
87 Cu 1 5.389562 5.389562 0.220876 0.000000
88 O 2 3.232796 3.232796 -0.465593 0.000000
89 Cu 1 5.414301 5.414300 0.171399 0.000000
90 Cu 1 5.412737 5.412737 0.174527 0.000000
91 Cu 1 5.412621 5.412621 0.174759 0.000000
92 O 2 3.241687 3.241687 -0.483373 -0.000000
93 Cu 1 5.413535 5.413535 0.172931 0.000000
94 Cu 1 5.413075 5.413075 0.173850 -0.000000
95 O 2 3.241656 3.241656 -0.483311 -0.000000
96 Cu 1 5.414234 5.414234 0.171532 0.000000
97 Cu 1 5.413701 5.413701 0.172598 -0.000000
98 Cu 1 5.413178 5.413178 0.173645 -0.000000
99 O 2 3.241537 3.241537 -0.483074 0.000000
100 Cu 1 5.291843 5.291843 0.416315 -0.000000
101 Cu 1 5.391962 5.391962 0.216076 -0.000000
102 Cu 1 5.390546 5.390545 0.218909 0.000000
103 O 2 3.232798 3.232798 -0.465597 0.000000
104 Cu 1 5.412999 5.412999 0.174002 -0.000000
105 Cu 1 5.291006 5.291005 0.417989 0.000000
106 Cu 1 5.404151 5.404151 0.191698 -0.000000
107 Cu 1 5.389236 5.389236 0.221528 0.000000
108 O 2 3.231861 3.231861 -0.463722 -0.000000
109 Cu 1 5.352730 5.352730 0.294541 0.000000
110 Cu 1 5.402622 5.402622 0.194756 -0.000001
111 Cu 1 5.366260 5.366259 0.267482 0.000001
112 O 2 3.227127 3.227127 -0.454254 -0.000000
113 Cu 1 5.391408 5.391409 0.217183 -0.000000
114 Cu 1 5.407762 5.407763 0.184475 -0.000000
115 Cu 1 5.379068 5.379068 0.241864 0.000000
116 Cu 1 5.392017 5.392018 0.215965 -0.000001
117 O 2 3.245971 3.245970 -0.491941 0.000000
118 Cu 1 5.323455 5.323454 0.353091 0.000001
119 O 2 3.234116 3.234116 -0.468232 0.000000
120 Cu 1 5.363290 5.363291 0.273419 -0.000001
121 Cu 1 5.356427 5.356425 0.287149 0.000002
122 O 2 3.230790 3.230790 -0.461580 0.000000
123 Cu 1 5.390183 5.390183 0.219634 0.000000
124 Cu 1 5.394797 5.394799 0.210404 -0.000001
125 Cu 1 5.401660 5.401659 0.196682 0.000001
126 O 2 3.226935 3.226935 -0.453870 -0.000000
127 Cu 1 5.387047 5.387047 0.225906 -0.000000
128 Cu 1 5.399019 5.399018 0.201963 0.000001
129 Cu 1 5.396081 5.396081 0.207838 -0.000000
130 O 2 3.241642 3.241643 -0.483285 -0.000001
131 Cu 1 5.363019 5.363018 0.273963 0.000000
132 Cu 1 5.372846 5.372848 0.254306 -0.000002
133 Cu 1 5.372191 5.372192 0.255617 -0.000000
134 O 2 3.225405 3.225405 -0.450810 0.000000
135 Cu 1 5.400768 5.400769 0.198463 -0.000001
136 Cu 1 5.390372 5.390373 0.219255 -0.000001
137 Cu 1 5.390555 5.390555 0.218890 -0.000000
138 Cu 1 5.398946 5.398945 0.202109 0.000001
139 O 2 3.249750 3.249750 -0.499500 -0.000000
140 Cu 1 5.308528 5.308527 0.382945 0.000000
141 O 2 3.234114 3.234114 -0.468227 -0.000000
142 Cu 1 5.394712 5.394712 0.210576 -0.000000
143 Cu 1 5.390299 5.390300 0.219401 -0.000001
144 Cu 1 5.365775 5.365775 0.268450 -0.000000
145 Cu 1 5.395809 5.395809 0.208382 0.000000
146 O 2 3.240855 3.240855 -0.481710 0.000000
147 Cu 1 5.363297 5.363298 0.273405 -0.000000
148 O 2 3.232422 3.232422 -0.464844 0.000000
149 O 2 3.239395 3.239398 -0.478793 -0.000004
150 Cu 1 5.354417 5.354417 0.291166 0.000000
151 Cu 1 5.398686 5.398685 0.202629 0.000000
152 Cu 1 5.358160 5.358161 0.283679 -0.000001
153 O 2 3.222278 3.222277 -0.444555 0.000001
154 Cu 1 5.353007 5.353007 0.293986 0.000001
155 O 2 3.233006 3.233006 -0.466012 0.000000
156 O 2 3.245399 3.245399 -0.490798 0.000000
157 Cu 1 5.358546 5.358546 0.282908 0.000000
158 Cu 1 5.394474 5.394474 0.211052 -0.000000
159 Cu 1 5.376207 5.376207 0.247585 -0.000000
160 Cu 1 5.391396 5.391396 0.217209 0.000000
161 O 2 3.226781 3.226782 -0.453563 -0.000000
162 Cu 1 5.380150 5.380150 0.239700 -0.000000
163 Cu 1 5.400332 5.400332 0.199337 -0.000000
164 Cu 1 5.398856 5.398856 0.202288 -0.000001
165 O 2 3.239532 3.239533 -0.479065 -0.000000
166 Cu 1 5.352637 5.352637 0.294726 0.000000
167 Cu 1 5.403623 5.403622 0.192755 0.000001
168 Cu 1 5.360222 5.360223 0.279555 -0.000001
169 O 2 3.224794 3.224794 -0.449588 -0.000000
170 Cu 1 5.395706 5.395706 0.208589 0.000000
171 Cu 1 5.405470 5.405468 0.189062 0.000001
172 Cu 1 5.397842 5.397842 0.204315 0.000000
173 Cu 1 5.377684 5.377683 0.244633 0.000001
174 O 2 3.249037 3.249038 -0.498075 -0.000000
175 Cu 1 5.306993 5.306994 0.386013 -0.000001
176 O 2 3.226343 3.226342 -0.452685 0.000000
177 O 2 3.237365 3.237365 -0.474730 0.000000
178 Cu 1 5.352910 5.352908 0.294182 0.000002
179 O 2 3.234009 3.234009 -0.468017 0.000000
180 O 2 3.245418 3.245419 -0.490836 -0.000001
181 Cu 1 5.374761 5.374761 0.250478 -0.000000
182 O 2 3.227407 3.227407 -0.454814 0.000000
183 Cu 1 5.393147 5.393147 0.213706 -0.000000
184 Cu 1 5.395504 5.395502 0.208995 0.000002
185 Cu 1 5.363451 5.363452 0.273097 -0.000001
186 Cu 1 5.399721 5.399720 0.200559 0.000000
187 O 2 3.242055 3.242055 -0.484110 -0.000001
188 O 2 3.244120 3.244121 -0.488241 -0.000001
189 Cu 1 5.371411 5.371411 0.257178 0.000001
190 Cu 1 5.311481 5.311479 0.377041 0.000002
191 O 2 3.236061 3.236061 -0.472122 -0.000000
192 Cu 1 5.365969 5.365970 0.268061 -0.000001
193 O 2 3.226991 3.226991 -0.453982 0.000000
194 Cu 1 5.384453 5.384453 0.231094 -0.000000
195 Cu 1 5.387034 5.387033 0.225933 0.000001
196 Cu 1 5.381304 5.381305 0.237391 -0.000000
197 O 2 3.249741 3.249741 -0.499482 0.000000
198 Cu 1 5.392628 5.392628 0.214744 -0.000000
199 Cu 1 5.390179 5.390178 0.219642 0.000001
200 Cu 1 5.373747 5.373746 0.252508 0.000001
201 Cu 1 5.396885 5.396886 0.206229 -0.000001
202 O 2 3.241394 3.241395 -0.482789 -0.000000
203 Cu 1 5.355974 5.355972 0.288053 0.000002
204 O 2 3.225492 3.225491 -0.450983 0.000000
205 O 2 3.236552 3.236553 -0.473105 -0.000001
206 Cu 1 5.356716 5.356716 0.286568 0.000000
207 O 2 3.222330 3.222330 -0.444661 -0.000000
208 Cu 1 5.393294 5.393295 0.213412 -0.000001
209 Cu 1 5.382001 5.382001 0.235998 0.000000
210 Cu 1 5.397410 5.397410 0.205180 -0.000000
211 Cu 1 5.355950 5.355950 0.288101 -0.000000
212 Cu 1 5.373254 5.373254 0.253492 -0.000000
213 Cu 1 5.361985 5.361984 0.276031 0.000000
214 O 2 3.244564 3.244564 -0.489128 0.000000
215 O 2 3.240220 3.240221 -0.480440 -0.000001
216 O 2 3.245797 3.245799 -0.491596 -0.000002
# Total charge and spin 1008.000000 1008.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.694 5.694 0.000 -0.388
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.628 2.628 0.000 0.745
4 Cu 1 11.000 5.714 5.714 0.000 -0.429
5 Cu 1 11.000 5.714 5.714 0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.428
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.003
9 Cu 1 11.000 5.690 5.690 0.000 -0.381
10 Cu 1 11.000 5.686 5.686 -0.000 -0.372
11 Cu 1 11.000 5.691 5.691 -0.000 -0.382
12 O 2 6.000 2.621 2.621 0.000 0.759
13 Cu 1 11.000 5.714 5.714 -0.000 -0.428
14 Cu 1 11.000 5.714 5.714 0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.713 5.713 0.000 -0.427
18 Cu 1 11.000 5.714 5.714 0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 -0.000 0.002
21 Cu 1 11.000 5.687 5.687 -0.000 -0.374
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.691 5.691 -0.000 -0.382
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.692 5.692 -0.000 -0.385
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.629 2.629 -0.000 0.743
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.691 5.691 0.000 -0.383
30 Cu 1 11.000 5.687 5.687 -0.000 -0.374
31 Cu 1 11.000 5.690 5.690 0.000 -0.381
32 O 2 6.000 2.620 2.620 -0.000 0.759
33 Cu 1 11.000 5.689 5.689 0.000 -0.377
34 O 2 6.000 2.620 2.620 0.000 0.759
35 O 2 6.000 2.627 2.627 0.000 0.746
36 Cu 1 11.000 5.714 5.714 0.000 -0.427
37 O 2 6.000 2.629 2.629 -0.000 0.742
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.428
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.498 5.498 0.000 0.004
43 Cu 1 11.000 5.690 5.690 0.000 -0.379
44 Cu 1 11.000 5.687 5.687 0.000 -0.374
45 Cu 1 11.000 5.692 5.692 0.000 -0.384
46 O 2 6.000 2.621 2.621 -0.000 0.759
47 Cu 1 11.000 5.695 5.695 -0.000 -0.389
48 O 2 6.000 2.620 2.620 -0.000 0.759
49 Cu 1 11.000 5.714 5.714 0.000 -0.427
50 Cu 1 11.000 5.713 5.713 0.000 -0.427
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.499 5.499 0.000 0.003
53 Cu 1 11.000 5.690 5.690 -0.000 -0.380
54 Cu 1 11.000 5.687 5.687 0.000 -0.374
55 Cu 1 11.000 5.689 5.689 0.000 -0.378
56 O 2 6.000 2.621 2.621 -0.000 0.759
57 Cu 1 11.000 5.693 5.693 0.000 -0.387
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.630 2.630 -0.000 0.740
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.694 5.694 0.000 -0.389
65 O 2 6.000 2.620 2.620 -0.000 0.759
66 O 2 6.000 2.629 2.629 -0.000 0.743
67 Cu 1 11.000 5.714 5.714 0.000 -0.427
68 Cu 1 11.000 5.498 5.498 0.000 0.004
69 Cu 1 11.000 5.690 5.690 0.000 -0.381
70 Cu 1 11.000 5.686 5.686 0.000 -0.373
71 Cu 1 11.000 5.691 5.691 -0.000 -0.382
72 O 2 6.000 2.621 2.621 0.000 0.759
73 Cu 1 11.000 5.691 5.691 -0.000 -0.382
74 Cu 1 11.000 5.696 5.696 0.000 -0.393
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.629 2.629 0.000 0.741
77 Cu 1 11.000 5.694 5.694 0.000 -0.388
78 O 2 6.000 2.620 2.620 -0.000 0.759
79 O 2 6.000 2.628 2.628 -0.000 0.744
80 Cu 1 11.000 5.689 5.689 0.000 -0.377
81 O 2 6.000 2.628 2.628 -0.000 0.743
82 Cu 1 11.000 5.692 5.692 0.000 -0.383
83 Cu 1 11.000 5.690 5.690 0.000 -0.381
84 O 2 6.000 2.621 2.621 -0.000 0.759
85 Cu 1 11.000 5.498 5.498 0.000 0.003
86 Cu 1 11.000 5.686 5.686 -0.000 -0.372
87 Cu 1 11.000 5.690 5.690 0.000 -0.381
88 O 2 6.000 2.621 2.621 0.000 0.759
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.714 5.714 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.714 5.714 -0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.428
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.688 5.688 0.000 -0.377
102 Cu 1 11.000 5.691 5.691 0.000 -0.382
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.427
105 Cu 1 11.000 5.498 5.498 0.000 0.005
106 Cu 1 11.000 5.686 5.686 0.000 -0.373
107 Cu 1 11.000 5.692 5.692 0.000 -0.384
108 O 2 6.000 2.621 2.621 -0.000 0.759
109 Cu 1 11.000 5.643 5.643 -0.000 -0.287
110 Cu 1 11.000 5.670 5.670 -0.000 -0.340
111 Cu 1 11.000 5.644 5.644 0.000 -0.288
112 O 2 6.000 2.654 2.654 -0.000 0.693
113 Cu 1 11.000 5.656 5.656 -0.000 -0.312
114 Cu 1 11.000 5.686 5.686 0.000 -0.372
115 Cu 1 11.000 5.678 5.678 0.000 -0.357
116 Cu 1 11.000 5.671 5.671 0.000 -0.341
117 O 2 6.000 2.634 2.634 0.000 0.731
118 Cu 1 11.000 5.593 5.593 0.000 -0.186
119 O 2 6.000 2.648 2.648 0.000 0.705
120 Cu 1 11.000 5.675 5.675 -0.000 -0.350
121 Cu 1 11.000 5.674 5.674 0.000 -0.349
122 O 2 6.000 2.683 2.683 0.000 0.634
123 Cu 1 11.000 5.656 5.656 -0.000 -0.312
124 Cu 1 11.000 5.668 5.668 -0.000 -0.337
125 Cu 1 11.000 5.686 5.686 0.000 -0.371
126 O 2 6.000 2.644 2.644 -0.000 0.713
127 Cu 1 11.000 5.658 5.658 0.000 -0.316
128 Cu 1 11.000 5.672 5.672 0.000 -0.345
129 Cu 1 11.000 5.685 5.685 0.000 -0.369
130 O 2 6.000 2.658 2.658 -0.000 0.684
131 Cu 1 11.000 5.643 5.643 0.000 -0.285
132 Cu 1 11.000 5.660 5.660 -0.000 -0.320
133 Cu 1 11.000 5.648 5.648 0.000 -0.296
134 O 2 6.000 2.654 2.654 0.000 0.692
135 Cu 1 11.000 5.658 5.658 0.000 -0.317
136 Cu 1 11.000 5.664 5.664 -0.000 -0.327
137 Cu 1 11.000 5.684 5.684 -0.000 -0.367
138 Cu 1 11.000 5.687 5.687 0.000 -0.374
139 O 2 6.000 2.661 2.661 0.000 0.678
140 Cu 1 11.000 5.553 5.553 0.000 -0.107
141 O 2 6.000 2.637 2.637 -0.000 0.726
142 Cu 1 11.000 5.661 5.661 0.000 -0.322
143 Cu 1 11.000 5.665 5.665 -0.000 -0.330
144 Cu 1 11.000 5.673 5.673 0.000 -0.346
145 Cu 1 11.000 5.676 5.676 0.000 -0.351
146 O 2 6.000 2.671 2.671 0.000 0.658
147 Cu 1 11.000 5.680 5.680 0.000 -0.360
148 O 2 6.000 2.680 2.680 0.000 0.640
149 O 2 6.000 2.763 2.763 -0.000 0.475
150 Cu 1 11.000 5.643 5.643 -0.000 -0.287
151 Cu 1 11.000 5.672 5.672 0.000 -0.343
152 Cu 1 11.000 5.637 5.637 -0.000 -0.274
153 O 2 6.000 2.646 2.646 0.000 0.709
154 Cu 1 11.000 5.664 5.664 0.000 -0.328
155 O 2 6.000 2.648 2.648 0.000 0.704
156 O 2 6.000 2.732 2.732 -0.000 0.536
157 Cu 1 11.000 5.673 5.673 0.000 -0.346
158 Cu 1 11.000 5.670 5.670 0.000 -0.339
159 Cu 1 11.000 5.656 5.656 -0.000 -0.311
160 Cu 1 11.000 5.676 5.676 0.000 -0.352
161 O 2 6.000 2.646 2.646 -0.000 0.708
162 Cu 1 11.000 5.660 5.660 0.000 -0.320
163 Cu 1 11.000 5.693 5.693 -0.000 -0.386
164 Cu 1 11.000 5.695 5.695 -0.000 -0.390
165 O 2 6.000 2.652 2.652 -0.000 0.695
166 Cu 1 11.000 5.642 5.642 0.000 -0.285
167 Cu 1 11.000 5.677 5.677 0.000 -0.353
168 Cu 1 11.000 5.635 5.635 -0.000 -0.270
169 O 2 6.000 2.649 2.649 -0.000 0.702
170 Cu 1 11.000 5.660 5.660 0.000 -0.319
171 Cu 1 11.000 5.687 5.687 0.000 -0.374
172 Cu 1 11.000 5.693 5.693 0.000 -0.386
173 Cu 1 11.000 5.667 5.667 0.000 -0.334
174 O 2 6.000 2.646 2.646 0.000 0.709
175 Cu 1 11.000 5.564 5.564 -0.000 -0.127
176 O 2 6.000 2.668 2.668 0.000 0.665
177 O 2 6.000 2.743 2.743 -0.000 0.514
178 Cu 1 11.000 5.657 5.657 0.000 -0.313
179 O 2 6.000 2.648 2.648 -0.000 0.703
180 O 2 6.000 2.730 2.730 -0.000 0.539
181 Cu 1 11.000 5.648 5.648 -0.000 -0.297
182 O 2 6.000 2.644 2.644 0.000 0.712
183 Cu 1 11.000 5.657 5.657 -0.000 -0.315
184 Cu 1 11.000 5.672 5.672 0.000 -0.344
185 Cu 1 11.000 5.667 5.667 0.000 -0.335
186 Cu 1 11.000 5.692 5.692 0.000 -0.383
187 O 2 6.000 2.660 2.660 -0.000 0.681
188 O 2 6.000 2.735 2.735 -0.000 0.529
189 Cu 1 11.000 5.689 5.689 0.000 -0.377
190 Cu 1 11.000 5.581 5.581 0.000 -0.163
191 O 2 6.000 2.645 2.645 -0.000 0.710
192 Cu 1 11.000 5.655 5.655 -0.000 -0.309
193 O 2 6.000 2.648 2.648 0.000 0.704
194 Cu 1 11.000 5.657 5.657 -0.000 -0.313
195 Cu 1 11.000 5.686 5.686 0.000 -0.372
196 Cu 1 11.000 5.665 5.665 0.000 -0.331
197 O 2 6.000 2.636 2.636 -0.000 0.728
198 Cu 1 11.000 5.659 5.659 0.000 -0.319
199 Cu 1 11.000 5.667 5.667 0.000 -0.333
200 Cu 1 11.000 5.689 5.689 0.000 -0.378
201 Cu 1 11.000 5.680 5.680 0.000 -0.361
202 O 2 6.000 2.674 2.674 0.000 0.652
203 Cu 1 11.000 5.665 5.665 0.000 -0.329
204 O 2 6.000 2.687 2.687 0.000 0.627
205 O 2 6.000 2.740 2.740 -0.000 0.519
206 Cu 1 11.000 5.647 5.647 0.000 -0.294
207 O 2 6.000 2.647 2.647 -0.000 0.706
208 Cu 1 11.000 5.660 5.660 -0.000 -0.319
209 Cu 1 11.000 5.658 5.658 0.000 -0.317
210 Cu 1 11.000 5.674 5.674 0.000 -0.348
211 Cu 1 11.000 5.641 5.641 0.000 -0.283
212 Cu 1 11.000 5.659 5.659 0.000 -0.317
213 Cu 1 11.000 5.642 5.642 0.000 -0.283
214 O 2 6.000 2.739 2.739 -0.000 0.523
215 O 2 6.000 2.760 2.760 -0.000 0.480
216 O 2 6.000 2.733 2.733 -0.000 0.534
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.721
86 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.721
106 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.716
109 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.943 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.718
115 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.721
118 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.719
121 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.719
123 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.944 0.944 0.944 0.944 0.944 4.722
127 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.729
128 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.715
131 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.720
135 2 0.012 0.012 0.013 0.013 0.012 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.729
136 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.727
137 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.721
140 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.722
142 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.946 0.946 0.946 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.720
151 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.720
154 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.721
167 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.944 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.719
178 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.717
181 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.013 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.728
184 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.714
185 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.720
189 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.718
192 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.946 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.718
200 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.723
203 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.944 0.944 0.943 0.944 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.721
10 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.722
44 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.721
86 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.945 0.945 0.945 0.945 0.945 4.723
101 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.721
106 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.716
109 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.943 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.944 0.944 0.944 0.944 0.944 4.718
115 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.721
118 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.719
121 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.719
123 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.944 0.944 0.944 0.944 0.944 4.722
127 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.729
128 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.715
131 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.720
135 2 0.012 0.012 0.013 0.013 0.012 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.729
136 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.727
137 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.721
140 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.722
142 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.945 0.946 0.946 0.946 0.945 4.727
145 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.714
150 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.720
151 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.720
154 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.721
158 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.721
167 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.944 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.944 0.944 0.944 0.944 0.944 4.722
171 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.011 0.011 0.011 0.011 0.011 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.719
178 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.717
181 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.721
183 2 0.012 0.012 0.013 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.946 4.728
184 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.714
185 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.720
189 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.718
192 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.945 0.945 0.946 0.945 4.727
195 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.718
200 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.945 0.945 0.945 0.945 0.945 4.723
203 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.944 0.944 0.943 0.944 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.333320456856200
-------- Informations at step = 45 ------------
Optimization Method = BFGS
Total Energy = -8065.3333204569
Real energy change = 0.0034713788
Predicted change in energy = -0.0017129670
Scaling factor = 0.6901230236
Step size = 0.0575658821
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 313.482
Convergence check :
Max. step size = 0.0575658821
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0083403316
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0063623224
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0013722946
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 46
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 9.6 0.00485411 -8065.3257330925 -8.07E+03
2 Broy./Diag. 0.10E+00 11.6 0.00044169 -8065.4967289915 -1.71E-01
3 Broy./Diag. 0.10E+00 11.8 0.00173963 -8065.4224523081 7.43E-02
4 Broy./Diag. 0.10E+00 12.1 0.00024805 -8065.3238246810 9.86E-02
5 Broy./Diag. 0.10E+00 12.7 0.00047790 -8065.3155381431 8.29E-03
6 Broy./Diag. 0.10E+00 12.3 0.00014339 -8065.3099281856 5.61E-03
7 Broy./Diag. 0.10E+00 13.2 0.00019207 -8065.3257360272 -1.58E-02
8 Broy./Diag. 0.10E+00 12.2 0.00008377 -8065.3360696314 -1.03E-02
9 Broy./Diag. 0.10E+00 12.4 0.00006195 -8065.3313019972 4.77E-03
10 Broy./Diag. 0.10E+00 12.2 0.00006697 -8065.3265833960 4.72E-03
11 Broy./Diag. 0.10E+00 12.2 0.00002406 -8065.3243442174 2.24E-03
12 Broy./Diag. 0.10E+00 12.2 0.00003731 -8065.3239581063 3.86E-04
13 Broy./Diag. 0.10E+00 12.2 0.00000493 -8065.3248891455 -9.31E-04
14 Broy./Diag. 0.10E+00 12.0 0.00002395 -8065.3250577334 -1.69E-04
15 Broy./Diag. 0.10E+00 12.5 0.00000341 -8065.3248141946 2.44E-04
16 Broy./Diag. 0.10E+00 12.5 0.00001401 -8065.3248720626 -5.79E-05
17 Broy./Diag. 0.10E+00 12.4 0.00000138 -8065.3248387936 3.33E-05
18 Broy./Diag. 0.10E+00 12.4 0.00000658 -8065.3246798101 1.59E-04
19 Broy./Diag. 0.10E+00 12.8 0.00000259 -8065.3244113922 2.68E-04
20 Broy./Diag. 0.10E+00 12.7 0.00000257 -8065.3242613988 1.50E-04
21 Broy./Diag. 0.10E+00 12.6 0.00000193 -8065.3242409645 2.04E-05
22 Broy./Diag. 0.10E+00 12.8 0.00000115 -8065.3243958440 -1.55E-04
23 Broy./Diag. 0.10E+00 13.2 0.00000202 -8065.3244515954 -5.58E-05
24 Broy./Diag. 0.10E+00 12.9 0.00000040 -8065.3244160106 3.56E-05
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -2015.9997262921 0.0002737079
Core density on regular grids: 2015.9999819595 -0.0000180405
Total charge density on r-space grids: 0.0002556674
Total charge density g-space grids: 0.0002556674
Overlap energy of the core charge distribution: 0.00001344765013
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.87916133958061
Hartree energy: 1542.31601496259395
Exchange-correlation energy: -1375.39614973181551
Dispersion energy: -1.58337208121234
DFT+U energy: 11.34616888779594
Total energy: -8065.32441601059600
Integrated absolute spin density : 0.0000645410
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.382650 5.382649 0.234701 0.000000
2 O 2 3.239565 3.239565 -0.479130 -0.000000
3 O 2 3.231194 3.231194 -0.462389 0.000000
4 Cu 1 5.414790 5.414790 0.170420 -0.000000
5 Cu 1 5.412780 5.412780 0.174441 -0.000000
6 Cu 1 5.413159 5.413160 0.173681 -0.000000
7 O 2 3.241591 3.241590 -0.483181 0.000000
8 Cu 1 5.292362 5.292362 0.415276 0.000000
9 Cu 1 5.387308 5.387308 0.225384 -0.000000
10 Cu 1 5.398294 5.398294 0.203413 0.000000
11 Cu 1 5.387602 5.387602 0.224795 0.000000
12 O 2 3.232818 3.232818 -0.465637 -0.000000
13 Cu 1 5.412945 5.412945 0.174109 0.000000
14 Cu 1 5.412785 5.412785 0.174430 0.000000
15 O 2 3.241676 3.241676 -0.483352 -0.000000
16 Cu 1 5.413646 5.413646 0.172708 -0.000000
17 Cu 1 5.412695 5.412695 0.174610 0.000000
18 Cu 1 5.412927 5.412928 0.174145 -0.000000
19 O 2 3.241809 3.241809 -0.483619 0.000000
20 Cu 1 5.293504 5.293504 0.412992 0.000000
21 Cu 1 5.387941 5.387941 0.224118 0.000000
22 Cu 1 5.385698 5.385699 0.228603 -0.000000
23 Cu 1 5.391572 5.391572 0.216856 -0.000000
24 O 2 3.233352 3.233352 -0.466704 0.000000
25 Cu 1 5.374754 5.374754 0.250492 0.000000
26 O 2 3.239277 3.239278 -0.478555 -0.000000
27 O 2 3.232207 3.232207 -0.464414 -0.000000
28 Cu 1 5.291577 5.291577 0.416846 -0.000000
29 Cu 1 5.389972 5.389972 0.220057 -0.000000
30 Cu 1 5.402196 5.402196 0.195608 0.000000
31 Cu 1 5.391453 5.391453 0.217094 -0.000000
32 O 2 3.231722 3.231722 -0.463443 0.000000
33 Cu 1 5.382058 5.382058 0.235884 0.000000
34 O 2 3.240160 3.240160 -0.480321 -0.000000
35 O 2 3.227426 3.227426 -0.454853 -0.000000
36 Cu 1 5.412721 5.412721 0.174559 -0.000000
37 O 2 3.229072 3.229072 -0.458144 -0.000000
38 Cu 1 5.413902 5.413903 0.172195 -0.000000
39 Cu 1 5.412955 5.412955 0.174090 -0.000000
40 Cu 1 5.413226 5.413226 0.173548 -0.000000
41 O 2 3.241583 3.241583 -0.483166 0.000000
42 Cu 1 5.292003 5.292004 0.415993 -0.000000
43 Cu 1 5.392472 5.392472 0.215056 0.000000
44 Cu 1 5.397762 5.397762 0.204475 -0.000000
45 Cu 1 5.389906 5.389907 0.220187 -0.000000
46 O 2 3.231009 3.231009 -0.462018 0.000000
47 Cu 1 5.385773 5.385773 0.228454 0.000000
48 O 2 3.240188 3.240188 -0.480376 0.000000
49 Cu 1 5.413402 5.413402 0.173196 -0.000000
50 Cu 1 5.411728 5.411728 0.176544 0.000000
51 O 2 3.241726 3.241726 -0.483452 0.000000
52 Cu 1 5.292891 5.292891 0.414218 0.000000
53 Cu 1 5.385090 5.385090 0.229820 -0.000000
54 Cu 1 5.391338 5.391338 0.217323 0.000000
55 Cu 1 5.391047 5.391047 0.217907 -0.000000
56 O 2 3.232933 3.232933 -0.465866 0.000000
57 Cu 1 5.378074 5.378074 0.243853 -0.000000
58 O 2 3.239556 3.239556 -0.479112 0.000000
59 O 2 3.235099 3.235099 -0.470197 -0.000000
60 Cu 1 5.414517 5.414517 0.170967 -0.000000
61 Cu 1 5.413930 5.413930 0.172140 -0.000000
62 Cu 1 5.412974 5.412974 0.174053 -0.000000
63 O 2 3.241604 3.241603 -0.483207 0.000000
64 Cu 1 5.386633 5.386632 0.226735 0.000000
65 O 2 3.240013 3.240013 -0.480026 0.000000
66 O 2 3.231920 3.231920 -0.463840 0.000000
67 Cu 1 5.413009 5.413009 0.173981 -0.000000
68 Cu 1 5.291774 5.291774 0.416453 -0.000000
69 Cu 1 5.390756 5.390755 0.218489 0.000000
70 Cu 1 5.401321 5.401321 0.197358 0.000000
71 Cu 1 5.389363 5.389363 0.221274 -0.000000
72 O 2 3.231720 3.231720 -0.463441 -0.000000
73 Cu 1 5.388390 5.388390 0.223219 -0.000000
74 Cu 1 5.378775 5.378775 0.242450 -0.000000
75 O 2 3.239902 3.239901 -0.479803 0.000000
76 O 2 3.230265 3.230265 -0.460530 -0.000000
77 Cu 1 5.386070 5.386070 0.227861 0.000000
78 O 2 3.240115 3.240115 -0.480230 0.000000
79 O 2 3.234177 3.234177 -0.468355 0.000000
80 Cu 1 5.394044 5.394044 0.211913 -0.000000
81 O 2 3.228522 3.228523 -0.457045 -0.000000
82 Cu 1 5.390398 5.390398 0.219204 0.000000
83 Cu 1 5.388057 5.388056 0.223887 0.000000
84 O 2 3.240284 3.240284 -0.480569 0.000000
85 Cu 1 5.292655 5.292654 0.414691 0.000000
86 Cu 1 5.397618 5.397618 0.204765 0.000000
87 Cu 1 5.389777 5.389777 0.220445 0.000000
88 O 2 3.232710 3.232710 -0.465419 -0.000000
89 Cu 1 5.414271 5.414271 0.171457 -0.000000
90 Cu 1 5.412776 5.412776 0.174449 0.000000
91 Cu 1 5.412669 5.412669 0.174662 -0.000000
92 O 2 3.241686 3.241686 -0.483372 0.000000
93 Cu 1 5.413575 5.413575 0.172850 0.000000
94 Cu 1 5.413159 5.413159 0.173683 0.000000
95 O 2 3.241634 3.241634 -0.483269 -0.000000
96 Cu 1 5.414263 5.414263 0.171475 -0.000000
97 Cu 1 5.413648 5.413648 0.172703 0.000000
98 Cu 1 5.413209 5.413209 0.173583 0.000000
99 O 2 3.241549 3.241549 -0.483099 -0.000000
100 Cu 1 5.291845 5.291845 0.416309 0.000000
101 Cu 1 5.392464 5.392464 0.215072 0.000000
102 Cu 1 5.390620 5.390620 0.218759 -0.000000
103 O 2 3.232621 3.232621 -0.465243 0.000000
104 Cu 1 5.412992 5.412992 0.174016 0.000000
105 Cu 1 5.291045 5.291045 0.417910 -0.000000
106 Cu 1 5.404710 5.404709 0.190581 0.000000
107 Cu 1 5.389065 5.389066 0.221869 -0.000000
108 O 2 3.231656 3.231656 -0.463312 0.000000
109 Cu 1 5.352484 5.352484 0.295032 0.000000
110 Cu 1 5.403140 5.403139 0.193721 0.000001
111 Cu 1 5.364953 5.364953 0.270094 -0.000000
112 O 2 3.227642 3.227642 -0.455284 0.000000
113 Cu 1 5.391805 5.391805 0.216389 0.000000
114 Cu 1 5.408067 5.408067 0.183865 -0.000000
115 Cu 1 5.379067 5.379067 0.241865 -0.000000
116 Cu 1 5.388244 5.388244 0.223512 0.000000
117 O 2 3.246527 3.246527 -0.493054 0.000000
118 Cu 1 5.324991 5.324992 0.350016 -0.000001
119 O 2 3.233923 3.233923 -0.467846 0.000000
120 Cu 1 5.362666 5.362667 0.274667 -0.000000
121 Cu 1 5.360273 5.360274 0.279453 -0.000001
122 O 2 3.230465 3.230465 -0.460930 -0.000000
123 Cu 1 5.390173 5.390173 0.219653 0.000000
124 Cu 1 5.395516 5.395515 0.208969 0.000000
125 Cu 1 5.404348 5.404348 0.191304 -0.000001
126 O 2 3.225901 3.225901 -0.451802 0.000000
127 Cu 1 5.387568 5.387567 0.224865 0.000000
128 Cu 1 5.400323 5.400323 0.199354 -0.000000
129 Cu 1 5.396541 5.396541 0.206918 0.000000
130 O 2 3.241020 3.241020 -0.482040 0.000000
131 Cu 1 5.362965 5.362965 0.274070 -0.000000
132 Cu 1 5.373643 5.373643 0.252714 0.000000
133 Cu 1 5.370241 5.370241 0.259518 0.000000
134 O 2 3.224702 3.224702 -0.449405 -0.000000
135 Cu 1 5.399825 5.399825 0.200350 0.000000
136 Cu 1 5.387833 5.387833 0.224334 -0.000000
137 Cu 1 5.390236 5.390235 0.219529 0.000000
138 Cu 1 5.398758 5.398758 0.202484 -0.000000
139 O 2 3.250024 3.250024 -0.500048 -0.000000
140 Cu 1 5.310508 5.310508 0.378984 -0.000000
141 O 2 3.234934 3.234934 -0.469868 0.000000
142 Cu 1 5.395330 5.395330 0.209339 0.000000
143 Cu 1 5.390880 5.390880 0.218240 0.000000
144 Cu 1 5.364092 5.364092 0.271815 -0.000000
145 Cu 1 5.394970 5.394969 0.210061 0.000001
146 O 2 3.241050 3.241050 -0.482099 -0.000000
147 Cu 1 5.363974 5.363974 0.272053 -0.000000
148 O 2 3.231942 3.231943 -0.463885 -0.000000
149 O 2 3.239856 3.239855 -0.479710 0.000001
150 Cu 1 5.354893 5.354894 0.290213 -0.000000
151 Cu 1 5.399114 5.399114 0.201772 -0.000000
152 Cu 1 5.357337 5.357337 0.285326 0.000000
153 O 2 3.221667 3.221667 -0.443334 -0.000000
154 Cu 1 5.354499 5.354499 0.291001 -0.000000
155 O 2 3.232777 3.232777 -0.465554 0.000000
156 O 2 3.245052 3.245052 -0.490103 -0.000000
157 Cu 1 5.358717 5.358717 0.282566 -0.000000
158 Cu 1 5.394488 5.394488 0.211024 0.000000
159 Cu 1 5.377358 5.377358 0.245284 -0.000000
160 Cu 1 5.390802 5.390802 0.218396 0.000000
161 O 2 3.226373 3.226373 -0.452746 0.000000
162 Cu 1 5.377928 5.377928 0.244144 0.000000
163 Cu 1 5.399600 5.399600 0.200800 0.000000
164 Cu 1 5.399850 5.399850 0.200300 -0.000000
165 O 2 3.239273 3.239273 -0.478547 0.000000
166 Cu 1 5.354198 5.354198 0.291604 -0.000000
167 Cu 1 5.405611 5.405611 0.188778 -0.000000
168 Cu 1 5.360011 5.360011 0.279979 -0.000000
169 O 2 3.224649 3.224649 -0.449298 0.000000
170 Cu 1 5.395095 5.395095 0.209811 -0.000000
171 Cu 1 5.405193 5.405194 0.189613 -0.000000
172 Cu 1 5.398639 5.398639 0.202722 0.000000
173 Cu 1 5.376501 5.376502 0.246997 -0.000000
174 O 2 3.248696 3.248696 -0.497392 0.000000
175 Cu 1 5.306889 5.306889 0.386222 0.000000
176 O 2 3.226747 3.226747 -0.453494 -0.000000
177 O 2 3.237583 3.237583 -0.475166 -0.000000
178 Cu 1 5.358288 5.358289 0.283424 -0.000001
179 O 2 3.234221 3.234220 -0.468441 0.000000
180 O 2 3.245643 3.245642 -0.491285 0.000000
181 Cu 1 5.372001 5.372000 0.255999 0.000000
182 O 2 3.227127 3.227127 -0.454254 0.000000
183 Cu 1 5.392459 5.392458 0.215083 0.000000
184 Cu 1 5.395952 5.395952 0.208096 -0.000000
185 Cu 1 5.360964 5.360964 0.278072 0.000000
186 Cu 1 5.402558 5.402558 0.194884 0.000000
187 O 2 3.240417 3.240417 -0.480833 0.000000
188 O 2 3.243768 3.243768 -0.487537 0.000000
189 Cu 1 5.370010 5.370010 0.259981 -0.000000
190 Cu 1 5.313131 5.313132 0.373737 -0.000001
191 O 2 3.236717 3.236717 -0.473433 0.000000
192 Cu 1 5.365787 5.365787 0.268426 -0.000000
193 O 2 3.226096 3.226096 -0.452192 -0.000000
194 Cu 1 5.383417 5.383417 0.233165 0.000000
195 Cu 1 5.386484 5.386484 0.227031 -0.000000
196 Cu 1 5.381464 5.381464 0.237072 0.000000
197 O 2 3.249307 3.249306 -0.498613 0.000000
198 Cu 1 5.392381 5.392381 0.215239 0.000000
199 Cu 1 5.390895 5.390896 0.218209 -0.000000
200 Cu 1 5.374428 5.374428 0.251144 -0.000000
201 Cu 1 5.393632 5.393631 0.212736 0.000001
202 O 2 3.241343 3.241343 -0.482686 -0.000000
203 Cu 1 5.356201 5.356202 0.287597 -0.000000
204 O 2 3.225109 3.225109 -0.450217 0.000000
205 O 2 3.236419 3.236419 -0.472838 0.000000
206 Cu 1 5.356119 5.356119 0.287762 -0.000000
207 O 2 3.222435 3.222435 -0.444870 0.000000
208 Cu 1 5.394705 5.394705 0.210590 0.000000
209 Cu 1 5.380102 5.380102 0.239796 -0.000000
210 Cu 1 5.397474 5.397474 0.205052 0.000001
211 Cu 1 5.353224 5.353224 0.293552 -0.000000
212 Cu 1 5.374466 5.374466 0.251068 -0.000000
213 Cu 1 5.360998 5.360999 0.278004 -0.000001
214 O 2 3.244142 3.244142 -0.488283 -0.000000
215 O 2 3.240336 3.240336 -0.480673 0.000000
216 O 2 3.245168 3.245168 -0.490336 -0.000000
# Total charge and spin 1008.000000 1008.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.694 5.694 -0.000 -0.387
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.628 2.628 0.000 0.745
4 Cu 1 11.000 5.714 5.714 -0.000 -0.429
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 -0.000 -0.428
7 O 2 6.000 2.735 2.735 0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.003
9 Cu 1 11.000 5.690 5.690 -0.000 -0.380
10 Cu 1 11.000 5.686 5.686 0.000 -0.372
11 Cu 1 11.000 5.691 5.691 0.000 -0.382
12 O 2 6.000 2.621 2.621 -0.000 0.759
13 Cu 1 11.000 5.714 5.714 0.000 -0.428
14 Cu 1 11.000 5.714 5.714 -0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.713 5.713 -0.000 -0.427
18 Cu 1 11.000 5.714 5.714 -0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.687 5.687 -0.000 -0.374
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.691 5.691 -0.000 -0.382
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.693 5.693 -0.000 -0.386
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.628 2.628 -0.000 0.743
28 Cu 1 11.000 5.498 5.498 -0.000 0.004
29 Cu 1 11.000 5.691 5.691 -0.000 -0.383
30 Cu 1 11.000 5.687 5.687 0.000 -0.374
31 Cu 1 11.000 5.690 5.690 -0.000 -0.381
32 O 2 6.000 2.620 2.620 0.000 0.759
33 Cu 1 11.000 5.688 5.688 0.000 -0.375
34 O 2 6.000 2.620 2.620 0.000 0.759
35 O 2 6.000 2.627 2.627 -0.000 0.746
36 Cu 1 11.000 5.714 5.714 -0.000 -0.427
37 O 2 6.000 2.629 2.629 -0.000 0.742
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.428
41 O 2 6.000 2.735 2.735 0.000 0.530
42 Cu 1 11.000 5.498 5.498 -0.000 0.004
43 Cu 1 11.000 5.690 5.690 -0.000 -0.379
44 Cu 1 11.000 5.687 5.687 -0.000 -0.373
45 Cu 1 11.000 5.692 5.692 -0.000 -0.385
46 O 2 6.000 2.621 2.621 0.000 0.759
47 Cu 1 11.000 5.696 5.696 0.000 -0.391
48 O 2 6.000 2.620 2.620 0.000 0.759
49 Cu 1 11.000 5.714 5.714 -0.000 -0.428
50 Cu 1 11.000 5.713 5.713 -0.000 -0.427
51 O 2 6.000 2.735 2.735 0.000 0.530
52 Cu 1 11.000 5.499 5.499 -0.000 0.003
53 Cu 1 11.000 5.690 5.690 -0.000 -0.380
54 Cu 1 11.000 5.687 5.687 -0.000 -0.374
55 Cu 1 11.000 5.689 5.689 -0.000 -0.378
56 O 2 6.000 2.621 2.621 0.000 0.759
57 Cu 1 11.000 5.693 5.693 -0.000 -0.386
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.630 2.630 -0.000 0.740
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.530
64 Cu 1 11.000 5.694 5.694 0.000 -0.387
65 O 2 6.000 2.620 2.620 0.000 0.759
66 O 2 6.000 2.628 2.628 0.000 0.743
67 Cu 1 11.000 5.714 5.714 -0.000 -0.427
68 Cu 1 11.000 5.498 5.498 -0.000 0.004
69 Cu 1 11.000 5.690 5.690 0.000 -0.381
70 Cu 1 11.000 5.686 5.686 0.000 -0.372
71 Cu 1 11.000 5.691 5.691 -0.000 -0.381
72 O 2 6.000 2.621 2.621 -0.000 0.759
73 Cu 1 11.000 5.691 5.691 -0.000 -0.383
74 Cu 1 11.000 5.698 5.698 -0.000 -0.395
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.629 2.629 -0.000 0.742
77 Cu 1 11.000 5.695 5.695 0.000 -0.389
78 O 2 6.000 2.620 2.620 0.000 0.759
79 O 2 6.000 2.629 2.629 0.000 0.742
80 Cu 1 11.000 5.689 5.689 -0.000 -0.377
81 O 2 6.000 2.628 2.628 -0.000 0.743
82 Cu 1 11.000 5.692 5.692 -0.000 -0.383
83 Cu 1 11.000 5.690 5.690 0.000 -0.380
84 O 2 6.000 2.621 2.621 0.000 0.759
85 Cu 1 11.000 5.498 5.498 0.000 0.003
86 Cu 1 11.000 5.686 5.686 0.000 -0.372
87 Cu 1 11.000 5.690 5.690 -0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.714 5.714 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 -0.000 -0.427
92 O 2 6.000 2.735 2.735 0.000 0.530
93 Cu 1 11.000 5.714 5.714 -0.000 -0.428
94 Cu 1 11.000 5.714 5.714 0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.428
98 Cu 1 11.000 5.714 5.714 0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.498 5.498 -0.000 0.003
101 Cu 1 11.000 5.688 5.688 -0.000 -0.376
102 Cu 1 11.000 5.691 5.691 -0.000 -0.382
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.427
105 Cu 1 11.000 5.498 5.498 -0.000 0.005
106 Cu 1 11.000 5.686 5.686 0.000 -0.372
107 Cu 1 11.000 5.692 5.692 -0.000 -0.384
108 O 2 6.000 2.621 2.621 0.000 0.759
109 Cu 1 11.000 5.643 5.643 0.000 -0.286
110 Cu 1 11.000 5.670 5.670 0.000 -0.339
111 Cu 1 11.000 5.642 5.642 -0.000 -0.284
112 O 2 6.000 2.656 2.656 0.000 0.688
113 Cu 1 11.000 5.656 5.656 -0.000 -0.312
114 Cu 1 11.000 5.687 5.687 -0.000 -0.375
115 Cu 1 11.000 5.679 5.679 -0.000 -0.357
116 Cu 1 11.000 5.665 5.665 -0.000 -0.330
117 O 2 6.000 2.636 2.636 0.000 0.727
118 Cu 1 11.000 5.598 5.598 -0.000 -0.196
119 O 2 6.000 2.645 2.645 0.000 0.710
120 Cu 1 11.000 5.674 5.674 -0.000 -0.349
121 Cu 1 11.000 5.680 5.680 -0.000 -0.361
122 O 2 6.000 2.681 2.681 -0.000 0.638
123 Cu 1 11.000 5.656 5.656 0.000 -0.312
124 Cu 1 11.000 5.668 5.668 0.000 -0.337
125 Cu 1 11.000 5.689 5.689 -0.000 -0.377
126 O 2 6.000 2.641 2.641 0.000 0.718
127 Cu 1 11.000 5.657 5.657 0.000 -0.315
128 Cu 1 11.000 5.674 5.674 -0.000 -0.349
129 Cu 1 11.000 5.685 5.685 -0.000 -0.369
130 O 2 6.000 2.660 2.660 0.000 0.681
131 Cu 1 11.000 5.644 5.644 0.000 -0.287
132 Cu 1 11.000 5.660 5.660 0.000 -0.321
133 Cu 1 11.000 5.645 5.645 -0.000 -0.290
134 O 2 6.000 2.653 2.653 -0.000 0.693
135 Cu 1 11.000 5.658 5.658 -0.000 -0.315
136 Cu 1 11.000 5.659 5.659 -0.000 -0.319
137 Cu 1 11.000 5.684 5.684 -0.000 -0.367
138 Cu 1 11.000 5.688 5.688 -0.000 -0.376
139 O 2 6.000 2.663 2.663 -0.000 0.675
140 Cu 1 11.000 5.556 5.556 0.000 -0.112
141 O 2 6.000 2.640 2.640 0.000 0.719
142 Cu 1 11.000 5.661 5.661 -0.000 -0.322
143 Cu 1 11.000 5.665 5.665 0.000 -0.331
144 Cu 1 11.000 5.670 5.670 -0.000 -0.340
145 Cu 1 11.000 5.673 5.673 0.000 -0.347
146 O 2 6.000 2.672 2.672 -0.000 0.656
147 Cu 1 11.000 5.681 5.681 -0.000 -0.362
148 O 2 6.000 2.679 2.679 -0.000 0.641
149 O 2 6.000 2.763 2.763 0.000 0.474
150 Cu 1 11.000 5.643 5.643 0.000 -0.286
151 Cu 1 11.000 5.671 5.671 -0.000 -0.343
152 Cu 1 11.000 5.636 5.636 0.000 -0.271
153 O 2 6.000 2.645 2.645 -0.000 0.709
154 Cu 1 11.000 5.665 5.665 -0.000 -0.330
155 O 2 6.000 2.647 2.647 0.000 0.705
156 O 2 6.000 2.733 2.733 0.000 0.535
157 Cu 1 11.000 5.675 5.675 -0.000 -0.350
158 Cu 1 11.000 5.671 5.671 0.000 -0.341
159 Cu 1 11.000 5.657 5.657 0.000 -0.314
160 Cu 1 11.000 5.674 5.674 0.000 -0.349
161 O 2 6.000 2.645 2.645 0.000 0.710
162 Cu 1 11.000 5.658 5.658 0.000 -0.317
163 Cu 1 11.000 5.691 5.691 -0.000 -0.382
164 Cu 1 11.000 5.697 5.697 -0.000 -0.395
165 O 2 6.000 2.652 2.652 0.000 0.696
166 Cu 1 11.000 5.644 5.644 -0.000 -0.287
167 Cu 1 11.000 5.679 5.679 0.000 -0.357
168 Cu 1 11.000 5.635 5.635 0.000 -0.270
169 O 2 6.000 2.649 2.649 0.000 0.703
170 Cu 1 11.000 5.658 5.658 -0.000 -0.317
171 Cu 1 11.000 5.686 5.686 -0.000 -0.372
172 Cu 1 11.000 5.693 5.693 0.000 -0.387
173 Cu 1 11.000 5.665 5.665 -0.000 -0.330
174 O 2 6.000 2.645 2.645 0.000 0.709
175 Cu 1 11.000 5.563 5.563 0.000 -0.126
176 O 2 6.000 2.669 2.669 -0.000 0.662
177 O 2 6.000 2.744 2.744 0.000 0.512
178 Cu 1 11.000 5.666 5.666 -0.000 -0.333
179 O 2 6.000 2.651 2.651 0.000 0.699
180 O 2 6.000 2.733 2.733 0.000 0.533
181 Cu 1 11.000 5.645 5.645 0.000 -0.291
182 O 2 6.000 2.644 2.644 0.000 0.713
183 Cu 1 11.000 5.656 5.656 -0.000 -0.313
184 Cu 1 11.000 5.673 5.673 -0.000 -0.346
185 Cu 1 11.000 5.666 5.666 -0.000 -0.332
186 Cu 1 11.000 5.695 5.695 0.000 -0.390
187 O 2 6.000 2.659 2.659 0.000 0.683
188 O 2 6.000 2.735 2.735 0.000 0.530
189 Cu 1 11.000 5.687 5.687 -0.000 -0.374
190 Cu 1 11.000 5.584 5.584 -0.000 -0.168
191 O 2 6.000 2.647 2.647 0.000 0.706
192 Cu 1 11.000 5.655 5.655 0.000 -0.309
193 O 2 6.000 2.648 2.648 -0.000 0.705
194 Cu 1 11.000 5.655 5.655 -0.000 -0.311
195 Cu 1 11.000 5.685 5.685 -0.000 -0.371
196 Cu 1 11.000 5.666 5.666 0.000 -0.332
197 O 2 6.000 2.636 2.636 0.000 0.727
198 Cu 1 11.000 5.659 5.659 -0.000 -0.318
199 Cu 1 11.000 5.668 5.668 -0.000 -0.336
200 Cu 1 11.000 5.689 5.689 0.000 -0.377
201 Cu 1 11.000 5.675 5.675 -0.000 -0.351
202 O 2 6.000 2.675 2.675 -0.000 0.651
203 Cu 1 11.000 5.665 5.665 -0.000 -0.330
204 O 2 6.000 2.686 2.686 -0.000 0.628
205 O 2 6.000 2.738 2.738 -0.000 0.523
206 Cu 1 11.000 5.647 5.647 0.000 -0.294
207 O 2 6.000 2.648 2.648 0.000 0.703
208 Cu 1 11.000 5.662 5.662 0.000 -0.324
209 Cu 1 11.000 5.656 5.656 -0.000 -0.313
210 Cu 1 11.000 5.673 5.673 0.000 -0.347
211 Cu 1 11.000 5.637 5.637 -0.000 -0.275
212 Cu 1 11.000 5.660 5.660 0.000 -0.320
213 Cu 1 11.000 5.640 5.640 -0.000 -0.280
214 O 2 6.000 2.734 2.734 0.000 0.532
215 O 2 6.000 2.758 2.758 0.000 0.483
216 O 2 6.000 2.732 2.732 0.000 0.535
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.720
10 2 0.013 0.012 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.721
44 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.721
86 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.944 0.944 0.944 0.944 0.944 4.722
101 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.721
106 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.716
109 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.943 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.721
118 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.718
121 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.719
123 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.718
125 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.944 0.944 0.944 0.944 0.944 4.722
127 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.729
128 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.715
131 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.720
135 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.730
136 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.727
137 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.721
140 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.722
142 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.715
150 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.720
151 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.720
154 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.721
167 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.944 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.012 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.718
178 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.717
181 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.720
183 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.727
184 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.714
185 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.720
189 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.943 0.943 0.943 0.943 0.943 4.717
192 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.013 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.946 0.946 0.946 0.945 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.719
200 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.720
10 2 0.013 0.012 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.721
44 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.724
77 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.721
86 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.944 0.944 0.944 0.944 0.944 4.722
101 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.721
106 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.716
109 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.943 0.943 0.943 0.943 0.943 4.717
111 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.721
118 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.718
121 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.719
123 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.718
125 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.944 0.944 0.944 0.944 0.944 4.722
127 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.729
128 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.715
131 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.720
135 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.730
136 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.727
137 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.721
140 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.722
142 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.715
150 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.720
151 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.720
154 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.722
159 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.721
167 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.945 0.944 0.945 0.945 4.723
170 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.726
172 2 0.012 0.011 0.011 0.011 0.012 0.057
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.718
178 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.717
181 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.720
183 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.945 0.945 0.945 0.945 4.727
184 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.714
185 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.720
189 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.724
190 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.943 0.943 0.943 0.943 0.943 4.717
192 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.013 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.945 0.946 0.946 0.946 0.945 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.719
200 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.324298803445345
-------- Informations at step = 46 ------------
Optimization Method = BFGS
Total Energy = -8065.3242988034
Real energy change = 0.0090216534
Predicted change in energy = -0.0018842688
Scaling factor = 0.6901230236
Step size = 0.0798755721
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 315.680
Convergence check :
Max. step size = 0.0798755721
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0108260687
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0065934365
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0014738133
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 47
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 9.6 0.01837127 -8065.3110745443 -8.07E+03
2 Broy./Diag. 0.10E+00 12.1 0.00208724 -8064.9390645477 3.72E-01
3 Broy./Diag. 0.10E+00 11.9 0.00724402 -8065.1104303052 -1.71E-01
4 Broy./Diag. 0.10E+00 12.3 0.00109732 -8065.3392823402 -2.29E-01
5 Broy./Diag. 0.10E+00 12.3 0.00148941 -8065.3587015690 -1.94E-02
6 Broy./Diag. 0.10E+00 12.2 0.00051089 -8065.3713200194 -1.26E-02
7 Broy./Diag. 0.10E+00 12.0 0.00059999 -8065.3339434892 3.74E-02
8 Broy./Diag. 0.10E+00 12.1 0.00017627 -8065.3089869491 2.50E-02
9 Broy./Diag. 0.10E+00 12.6 0.00015202 -8065.3175100155 -8.52E-03
10 Broy./Diag. 0.10E+00 12.5 0.00013834 -8065.3255867406 -8.08E-03
11 Broy./Diag. 0.10E+00 12.1 0.00005417 -8065.3279932735 -2.41E-03
12 Broy./Diag. 0.10E+00 12.6 0.00007507 -8065.3285435525 -5.50E-04
13 Broy./Diag. 0.10E+00 12.8 0.00001203 -8065.3263553525 2.19E-03
14 Broy./Diag. 0.10E+00 12.4 0.00006254 -8065.3259416999 4.14E-04
15 Broy./Diag. 0.10E+00 12.6 0.00000768 -8065.3260857356 -1.44E-04
16 Broy./Diag. 0.10E+00 12.1 0.00003546 -8065.3257523047 3.33E-04
17 Broy./Diag. 0.10E+00 12.7 0.00000215 -8065.3250901236 6.62E-04
18 Broy./Diag. 0.10E+00 12.6 0.00001526 -8065.3252377531 -1.48E-04
19 Broy./Diag. 0.10E+00 14.1 0.00000313 -8065.3254933906 -2.56E-04
20 Broy./Diag. 0.10E+00 12.3 0.00000515 -8065.3257732085 -2.80E-04
21 Broy./Diag. 0.10E+00 12.6 0.00000404 -8065.3258147208 -4.15E-05
22 Broy./Diag. 0.10E+00 13.3 0.00000317 -8065.3253514565 4.63E-04
23 Broy./Diag. 0.10E+00 12.7 0.00000266 -8065.3251006321 2.51E-04
24 Broy./Diag. 0.10E+00 12.7 0.00000092 -8065.3251424625 -4.18E-05
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -2015.9997260922 0.0002739078
Core density on regular grids: 2015.9999819658 -0.0000180342
Total charge density on r-space grids: 0.0002558736
Total charge density g-space grids: 0.0002558736
Overlap energy of the core charge distribution: 0.00001346272774
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.87822752406919
Hartree energy: 1542.31707030111420
Exchange-correlation energy: -1375.39704560842983
Dispersion energy: -1.58352911572430
DFT+U energy: 11.34637380890190
Total energy: -8065.32514246253049
Integrated absolute spin density : 0.0000608767
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.383110 5.383110 0.233780 -0.000000
2 O 2 3.239636 3.239636 -0.479272 0.000000
3 O 2 3.231085 3.231086 -0.462171 -0.000000
4 Cu 1 5.414780 5.414780 0.170439 0.000000
5 Cu 1 5.412725 5.412725 0.174551 0.000000
6 Cu 1 5.413130 5.413130 0.173741 0.000000
7 O 2 3.241582 3.241582 -0.483165 -0.000000
8 Cu 1 5.292352 5.292352 0.415296 -0.000000
9 Cu 1 5.387268 5.387268 0.225463 0.000000
10 Cu 1 5.398357 5.398357 0.203287 -0.000000
11 Cu 1 5.387510 5.387510 0.224981 0.000000
12 O 2 3.232811 3.232811 -0.465622 0.000000
13 Cu 1 5.412941 5.412941 0.174119 -0.000000
14 Cu 1 5.412754 5.412754 0.174492 0.000000
15 O 2 3.241679 3.241679 -0.483357 0.000000
16 Cu 1 5.413638 5.413638 0.172723 0.000000
17 Cu 1 5.412721 5.412721 0.174559 -0.000000
18 Cu 1 5.412949 5.412949 0.174101 -0.000000
19 O 2 3.241798 3.241798 -0.483596 0.000000
20 Cu 1 5.293513 5.293513 0.412974 -0.000000
21 Cu 1 5.387924 5.387924 0.224152 0.000000
22 Cu 1 5.385817 5.385817 0.228366 -0.000000
23 Cu 1 5.391521 5.391521 0.216957 -0.000000
24 O 2 3.233352 3.233352 -0.466704 0.000000
25 Cu 1 5.374899 5.374899 0.250203 0.000000
26 O 2 3.239270 3.239269 -0.478539 0.000000
27 O 2 3.232037 3.232037 -0.464074 0.000000
28 Cu 1 5.291565 5.291565 0.416870 0.000000
29 Cu 1 5.389890 5.389890 0.220219 -0.000000
30 Cu 1 5.402157 5.402157 0.195685 -0.000000
31 Cu 1 5.391381 5.391380 0.217239 0.000000
32 O 2 3.231762 3.231762 -0.463523 -0.000000
33 Cu 1 5.381650 5.381650 0.236699 -0.000000
34 O 2 3.240166 3.240166 -0.480332 -0.000000
35 O 2 3.227441 3.227441 -0.454882 0.000000
36 Cu 1 5.412733 5.412733 0.174535 0.000000
37 O 2 3.228958 3.228958 -0.457916 0.000000
38 Cu 1 5.413878 5.413878 0.172244 0.000000
39 Cu 1 5.412939 5.412939 0.174122 0.000000
40 Cu 1 5.413226 5.413226 0.173548 0.000000
41 O 2 3.241580 3.241580 -0.483159 -0.000000
42 Cu 1 5.292037 5.292037 0.415925 0.000000
43 Cu 1 5.392182 5.392182 0.215636 -0.000000
44 Cu 1 5.397804 5.397805 0.204391 -0.000000
45 Cu 1 5.389721 5.389721 0.220558 0.000000
46 O 2 3.231054 3.231054 -0.462107 -0.000000
47 Cu 1 5.386418 5.386418 0.227164 0.000000
48 O 2 3.240268 3.240269 -0.480537 -0.000000
49 Cu 1 5.413415 5.413415 0.173170 0.000000
50 Cu 1 5.411737 5.411737 0.176526 0.000000
51 O 2 3.241720 3.241720 -0.483440 -0.000000
52 Cu 1 5.292856 5.292856 0.414288 -0.000000
53 Cu 1 5.385293 5.385292 0.229415 0.000000
54 Cu 1 5.391522 5.391522 0.216956 0.000000
55 Cu 1 5.391097 5.391097 0.217805 0.000000
56 O 2 3.232882 3.232882 -0.465764 -0.000000
57 Cu 1 5.377786 5.377786 0.244428 0.000000
58 O 2 3.239517 3.239517 -0.479035 -0.000000
59 O 2 3.235061 3.235061 -0.470122 0.000000
60 Cu 1 5.414527 5.414527 0.170946 0.000000
61 Cu 1 5.413897 5.413897 0.172207 0.000000
62 Cu 1 5.412944 5.412944 0.174112 0.000000
63 O 2 3.241603 3.241603 -0.483205 -0.000000
64 Cu 1 5.386520 5.386520 0.226960 0.000000
65 O 2 3.239994 3.239994 -0.479988 -0.000000
66 O 2 3.231643 3.231643 -0.463287 -0.000000
67 Cu 1 5.413013 5.413013 0.173974 0.000000
68 Cu 1 5.291777 5.291777 0.416446 -0.000000
69 Cu 1 5.390643 5.390643 0.218715 -0.000000
70 Cu 1 5.401281 5.401281 0.197438 -0.000000
71 Cu 1 5.389309 5.389308 0.221383 0.000000
72 O 2 3.231702 3.231702 -0.463403 -0.000000
73 Cu 1 5.388407 5.388407 0.223186 0.000000
74 Cu 1 5.378744 5.378744 0.242512 0.000000
75 O 2 3.239885 3.239885 -0.479770 -0.000000
76 O 2 3.230031 3.230031 -0.460061 -0.000000
77 Cu 1 5.386187 5.386187 0.227626 0.000000
78 O 2 3.240129 3.240129 -0.480259 -0.000000
79 O 2 3.234083 3.234083 -0.468166 -0.000000
80 Cu 1 5.393805 5.393805 0.212391 -0.000000
81 O 2 3.228422 3.228422 -0.456844 -0.000000
82 Cu 1 5.390392 5.390392 0.219217 -0.000000
83 Cu 1 5.388479 5.388479 0.223041 0.000000
84 O 2 3.240333 3.240333 -0.480665 -0.000000
85 Cu 1 5.292649 5.292650 0.414701 -0.000000
86 Cu 1 5.397516 5.397517 0.204967 -0.000000
87 Cu 1 5.389676 5.389676 0.220648 -0.000000
88 O 2 3.232709 3.232709 -0.465417 0.000000
89 Cu 1 5.414272 5.414272 0.171456 0.000000
90 Cu 1 5.412754 5.412754 0.174492 0.000000
91 Cu 1 5.412643 5.412643 0.174713 0.000000
92 O 2 3.241684 3.241684 -0.483369 -0.000000
93 Cu 1 5.413563 5.413563 0.172873 0.000000
94 Cu 1 5.413160 5.413160 0.173681 0.000000
95 O 2 3.241630 3.241630 -0.483260 0.000000
96 Cu 1 5.414227 5.414227 0.171546 0.000000
97 Cu 1 5.413628 5.413628 0.172745 -0.000000
98 Cu 1 5.413195 5.413195 0.173609 0.000000
99 O 2 3.241553 3.241554 -0.483107 -0.000000
100 Cu 1 5.291864 5.291864 0.416272 -0.000000
101 Cu 1 5.392651 5.392651 0.214698 -0.000000
102 Cu 1 5.390539 5.390539 0.218922 0.000000
103 O 2 3.232631 3.232631 -0.465263 0.000000
104 Cu 1 5.412992 5.412992 0.174016 0.000000
105 Cu 1 5.291055 5.291055 0.417890 0.000000
106 Cu 1 5.404639 5.404639 0.190722 -0.000000
107 Cu 1 5.389155 5.389155 0.221691 0.000000
108 O 2 3.231665 3.231665 -0.463330 -0.000000
109 Cu 1 5.353125 5.353125 0.293749 0.000000
110 Cu 1 5.403028 5.403028 0.193945 -0.000000
111 Cu 1 5.363719 5.363719 0.272563 0.000000
112 O 2 3.227498 3.227497 -0.454995 0.000000
113 Cu 1 5.392031 5.392031 0.215938 0.000000
114 Cu 1 5.407872 5.407872 0.184257 -0.000000
115 Cu 1 5.379686 5.379686 0.240628 0.000000
116 Cu 1 5.387984 5.387984 0.224032 0.000000
117 O 2 3.246537 3.246537 -0.493074 -0.000000
118 Cu 1 5.324733 5.324732 0.350535 0.000000
119 O 2 3.233730 3.233730 -0.467461 0.000000
120 Cu 1 5.363323 5.363323 0.273354 0.000000
121 Cu 1 5.359901 5.359901 0.280198 0.000000
122 O 2 3.230247 3.230247 -0.460494 -0.000000
123 Cu 1 5.389041 5.389041 0.221918 -0.000000
124 Cu 1 5.395971 5.395971 0.208058 -0.000000
125 Cu 1 5.403612 5.403612 0.192776 0.000000
126 O 2 3.225840 3.225840 -0.451680 -0.000000
127 Cu 1 5.388027 5.388027 0.223946 -0.000000
128 Cu 1 5.399603 5.399602 0.200795 0.000000
129 Cu 1 5.397558 5.397558 0.204885 -0.000000
130 O 2 3.241058 3.241058 -0.482116 0.000000
131 Cu 1 5.363383 5.363383 0.273234 -0.000000
132 Cu 1 5.374306 5.374306 0.251388 -0.000000
133 Cu 1 5.370781 5.370781 0.258437 -0.000000
134 O 2 3.224096 3.224096 -0.448193 0.000000
135 Cu 1 5.399555 5.399555 0.200890 -0.000000
136 Cu 1 5.388731 5.388731 0.222538 -0.000000
137 Cu 1 5.390110 5.390110 0.219780 -0.000000
138 Cu 1 5.398747 5.398747 0.202507 0.000000
139 O 2 3.250268 3.250268 -0.500535 -0.000000
140 Cu 1 5.310596 5.310595 0.378809 0.000000
141 O 2 3.235073 3.235073 -0.470146 0.000000
142 Cu 1 5.395461 5.395461 0.209079 -0.000000
143 Cu 1 5.390877 5.390877 0.218247 0.000000
144 Cu 1 5.364793 5.364793 0.270414 0.000000
145 Cu 1 5.393531 5.393530 0.212939 0.000000
146 O 2 3.240934 3.240934 -0.481867 -0.000000
147 Cu 1 5.363428 5.363428 0.273143 0.000000
148 O 2 3.231946 3.231946 -0.463893 -0.000000
149 O 2 3.240084 3.240084 -0.480168 0.000000
150 Cu 1 5.354897 5.354897 0.290207 0.000000
151 Cu 1 5.399623 5.399623 0.200754 0.000000
152 Cu 1 5.356492 5.356492 0.287015 -0.000000
153 O 2 3.221865 3.221865 -0.443731 -0.000000
154 Cu 1 5.355477 5.355477 0.289046 0.000000
155 O 2 3.232989 3.232989 -0.465978 0.000000
156 O 2 3.245147 3.245147 -0.490293 -0.000000
157 Cu 1 5.359182 5.359182 0.281636 0.000000
158 Cu 1 5.394565 5.394566 0.210869 -0.000000
159 Cu 1 5.378841 5.378841 0.242318 0.000000
160 Cu 1 5.389547 5.389547 0.220906 -0.000000
161 O 2 3.226152 3.226152 -0.452305 -0.000000
162 Cu 1 5.377697 5.377697 0.244607 -0.000000
163 Cu 1 5.398929 5.398929 0.202141 -0.000000
164 Cu 1 5.399928 5.399928 0.200145 -0.000000
165 O 2 3.239174 3.239174 -0.478347 -0.000000
166 Cu 1 5.354464 5.354464 0.291073 -0.000000
167 Cu 1 5.405673 5.405673 0.188654 0.000000
168 Cu 1 5.360520 5.360520 0.278959 -0.000000
169 O 2 3.224515 3.224515 -0.449030 -0.000000
170 Cu 1 5.395145 5.395145 0.209711 0.000000
171 Cu 1 5.404570 5.404570 0.190859 -0.000000
172 Cu 1 5.398574 5.398574 0.202852 -0.000000
173 Cu 1 5.376888 5.376888 0.246224 0.000000
174 O 2 3.248327 3.248328 -0.496655 -0.000000
175 Cu 1 5.306823 5.306823 0.386354 0.000000
176 O 2 3.227506 3.227506 -0.455011 0.000000
177 O 2 3.237603 3.237603 -0.475206 0.000000
178 Cu 1 5.357535 5.357535 0.284930 -0.000000
179 O 2 3.233859 3.233859 -0.467718 0.000000
180 O 2 3.245871 3.245871 -0.491741 -0.000000
181 Cu 1 5.371949 5.371949 0.256103 0.000000
182 O 2 3.227147 3.227147 -0.454295 -0.000000
183 Cu 1 5.392804 5.392804 0.214392 0.000000
184 Cu 1 5.395271 5.395271 0.209458 0.000000
185 Cu 1 5.360855 5.360856 0.278289 -0.000000
186 Cu 1 5.403016 5.403016 0.193967 -0.000000
187 O 2 3.240712 3.240712 -0.481424 -0.000000
188 O 2 3.243266 3.243266 -0.486531 -0.000000
189 Cu 1 5.369924 5.369924 0.260151 -0.000000
190 Cu 1 5.312789 5.312789 0.374422 0.000000
191 O 2 3.237035 3.237035 -0.474070 -0.000000
192 Cu 1 5.365701 5.365701 0.268599 -0.000000
193 O 2 3.225860 3.225860 -0.451720 -0.000000
194 Cu 1 5.383614 5.383614 0.232773 0.000000
195 Cu 1 5.386829 5.386829 0.226342 0.000000
196 Cu 1 5.382040 5.382040 0.235920 0.000000
197 O 2 3.249330 3.249330 -0.498660 -0.000000
198 Cu 1 5.392516 5.392515 0.214969 0.000000
199 Cu 1 5.390798 5.390798 0.218403 -0.000000
200 Cu 1 5.374748 5.374747 0.250505 0.000000
201 Cu 1 5.393779 5.393779 0.212441 -0.000000
202 O 2 3.241365 3.241365 -0.482730 -0.000000
203 Cu 1 5.355948 5.355948 0.288104 0.000000
204 O 2 3.225322 3.225322 -0.450645 -0.000000
205 O 2 3.236643 3.236642 -0.473285 0.000000
206 Cu 1 5.355870 5.355870 0.288259 0.000000
207 O 2 3.222402 3.222402 -0.444805 -0.000000
208 Cu 1 5.394251 5.394251 0.211499 -0.000000
209 Cu 1 5.379940 5.379940 0.240120 0.000000
210 Cu 1 5.397618 5.397619 0.204763 -0.000000
211 Cu 1 5.352989 5.352989 0.294023 0.000000
212 Cu 1 5.375241 5.375241 0.249518 0.000000
213 Cu 1 5.360898 5.360898 0.278204 0.000000
214 O 2 3.244686 3.244686 -0.489371 0.000000
215 O 2 3.240179 3.240179 -0.480358 0.000000
216 O 2 3.244810 3.244811 -0.489621 -0.000000
# Total charge and spin 1008.000000 1008.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.694 5.694 0.000 -0.389
2 O 2 6.000 2.620 2.620 -0.000 0.760
3 O 2 6.000 2.627 2.627 -0.000 0.745
4 Cu 1 11.000 5.714 5.714 0.000 -0.429
5 Cu 1 11.000 5.714 5.714 -0.000 -0.428
6 Cu 1 11.000 5.714 5.714 0.000 -0.428
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.003
9 Cu 1 11.000 5.690 5.690 0.000 -0.380
10 Cu 1 11.000 5.686 5.686 0.000 -0.372
11 Cu 1 11.000 5.691 5.691 0.000 -0.382
12 O 2 6.000 2.621 2.621 0.000 0.759
13 Cu 1 11.000 5.714 5.714 -0.000 -0.428
14 Cu 1 11.000 5.714 5.714 -0.000 -0.427
15 O 2 6.000 2.735 2.735 0.000 0.530
16 Cu 1 11.000 5.714 5.714 0.000 -0.428
17 Cu 1 11.000 5.713 5.713 -0.000 -0.427
18 Cu 1 11.000 5.714 5.714 -0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 -0.000 0.002
21 Cu 1 11.000 5.687 5.687 -0.000 -0.375
22 Cu 1 11.000 5.689 5.689 -0.000 -0.378
23 Cu 1 11.000 5.691 5.691 -0.000 -0.382
24 O 2 6.000 2.621 2.621 0.000 0.758
25 Cu 1 11.000 5.693 5.693 0.000 -0.386
26 O 2 6.000 2.620 2.620 0.000 0.760
27 O 2 6.000 2.628 2.628 -0.000 0.744
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.691 5.691 0.000 -0.383
30 Cu 1 11.000 5.687 5.687 0.000 -0.374
31 Cu 1 11.000 5.690 5.690 0.000 -0.381
32 O 2 6.000 2.620 2.620 -0.000 0.759
33 Cu 1 11.000 5.687 5.687 -0.000 -0.374
34 O 2 6.000 2.620 2.620 -0.000 0.759
35 O 2 6.000 2.627 2.627 0.000 0.746
36 Cu 1 11.000 5.714 5.714 0.000 -0.427
37 O 2 6.000 2.629 2.629 -0.000 0.742
38 Cu 1 11.000 5.714 5.714 0.000 -0.428
39 Cu 1 11.000 5.714 5.714 0.000 -0.428
40 Cu 1 11.000 5.714 5.714 0.000 -0.428
41 O 2 6.000 2.735 2.735 -0.000 0.530
42 Cu 1 11.000 5.498 5.498 0.000 0.004
43 Cu 1 11.000 5.690 5.690 -0.000 -0.380
44 Cu 1 11.000 5.687 5.687 0.000 -0.373
45 Cu 1 11.000 5.692 5.692 0.000 -0.385
46 O 2 6.000 2.621 2.621 -0.000 0.759
47 Cu 1 11.000 5.697 5.697 0.000 -0.393
48 O 2 6.000 2.620 2.620 -0.000 0.759
49 Cu 1 11.000 5.714 5.714 0.000 -0.428
50 Cu 1 11.000 5.713 5.713 -0.000 -0.427
51 O 2 6.000 2.735 2.735 -0.000 0.530
52 Cu 1 11.000 5.499 5.499 -0.000 0.003
53 Cu 1 11.000 5.690 5.690 -0.000 -0.380
54 Cu 1 11.000 5.687 5.687 0.000 -0.374
55 Cu 1 11.000 5.689 5.689 0.000 -0.378
56 O 2 6.000 2.621 2.621 -0.000 0.759
57 Cu 1 11.000 5.693 5.693 0.000 -0.385
58 O 2 6.000 2.620 2.620 -0.000 0.760
59 O 2 6.000 2.630 2.630 0.000 0.740
60 Cu 1 11.000 5.714 5.714 0.000 -0.429
61 Cu 1 11.000 5.714 5.714 0.000 -0.428
62 Cu 1 11.000 5.714 5.714 0.000 -0.428
63 O 2 6.000 2.735 2.735 -0.000 0.530
64 Cu 1 11.000 5.693 5.693 0.000 -0.386
65 O 2 6.000 2.620 2.620 -0.000 0.759
66 O 2 6.000 2.628 2.628 0.000 0.744
67 Cu 1 11.000 5.714 5.714 0.000 -0.427
68 Cu 1 11.000 5.498 5.498 0.000 0.004
69 Cu 1 11.000 5.690 5.690 0.000 -0.381
70 Cu 1 11.000 5.686 5.686 0.000 -0.372
71 Cu 1 11.000 5.691 5.691 0.000 -0.381
72 O 2 6.000 2.621 2.621 -0.000 0.759
73 Cu 1 11.000 5.691 5.691 0.000 -0.383
74 Cu 1 11.000 5.698 5.698 0.000 -0.395
75 O 2 6.000 2.620 2.620 -0.000 0.760
76 O 2 6.000 2.629 2.629 -0.000 0.743
77 Cu 1 11.000 5.695 5.695 0.000 -0.389
78 O 2 6.000 2.620 2.620 -0.000 0.759
79 O 2 6.000 2.629 2.629 -0.000 0.743
80 Cu 1 11.000 5.689 5.689 0.000 -0.377
81 O 2 6.000 2.628 2.628 -0.000 0.744
82 Cu 1 11.000 5.691 5.691 -0.000 -0.383
83 Cu 1 11.000 5.691 5.691 0.000 -0.382
84 O 2 6.000 2.621 2.621 -0.000 0.759
85 Cu 1 11.000 5.498 5.498 -0.000 0.003
86 Cu 1 11.000 5.686 5.686 -0.000 -0.372
87 Cu 1 11.000 5.690 5.690 0.000 -0.381
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 0.000 -0.428
90 Cu 1 11.000 5.714 5.714 0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 -0.000 0.530
93 Cu 1 11.000 5.714 5.714 0.000 -0.428
94 Cu 1 11.000 5.714 5.714 0.000 -0.427
95 O 2 6.000 2.735 2.735 -0.000 0.530
96 Cu 1 11.000 5.714 5.714 0.000 -0.429
97 Cu 1 11.000 5.714 5.714 -0.000 -0.427
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 -0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.688 5.688 0.000 -0.376
102 Cu 1 11.000 5.691 5.691 0.000 -0.382
103 O 2 6.000 2.621 2.621 0.000 0.758
104 Cu 1 11.000 5.714 5.714 0.000 -0.427
105 Cu 1 11.000 5.498 5.498 0.000 0.005
106 Cu 1 11.000 5.686 5.686 -0.000 -0.372
107 Cu 1 11.000 5.692 5.692 -0.000 -0.384
108 O 2 6.000 2.621 2.621 0.000 0.759
109 Cu 1 11.000 5.644 5.644 0.000 -0.288
110 Cu 1 11.000 5.669 5.669 0.000 -0.339
111 Cu 1 11.000 5.640 5.640 0.000 -0.280
112 O 2 6.000 2.656 2.656 0.000 0.688
113 Cu 1 11.000 5.656 5.656 -0.000 -0.312
114 Cu 1 11.000 5.687 5.687 -0.000 -0.374
115 Cu 1 11.000 5.679 5.679 0.000 -0.359
116 Cu 1 11.000 5.664 5.664 0.000 -0.329
117 O 2 6.000 2.637 2.637 -0.000 0.725
118 Cu 1 11.000 5.598 5.598 -0.000 -0.196
119 O 2 6.000 2.645 2.645 -0.000 0.710
120 Cu 1 11.000 5.676 5.676 -0.000 -0.352
121 Cu 1 11.000 5.679 5.679 -0.000 -0.358
122 O 2 6.000 2.680 2.680 -0.000 0.640
123 Cu 1 11.000 5.655 5.655 0.000 -0.310
124 Cu 1 11.000 5.669 5.669 0.000 -0.339
125 Cu 1 11.000 5.687 5.687 -0.000 -0.375
126 O 2 6.000 2.641 2.641 -0.000 0.718
127 Cu 1 11.000 5.658 5.658 0.000 -0.316
128 Cu 1 11.000 5.672 5.672 0.000 -0.345
129 Cu 1 11.000 5.687 5.687 0.000 -0.374
130 O 2 6.000 2.659 2.659 0.000 0.681
131 Cu 1 11.000 5.644 5.644 0.000 -0.288
132 Cu 1 11.000 5.662 5.662 -0.000 -0.323
133 Cu 1 11.000 5.645 5.645 0.000 -0.290
134 O 2 6.000 2.651 2.651 0.000 0.697
135 Cu 1 11.000 5.658 5.658 0.000 -0.315
136 Cu 1 11.000 5.661 5.661 -0.000 -0.322
137 Cu 1 11.000 5.683 5.683 -0.000 -0.366
138 Cu 1 11.000 5.688 5.688 0.000 -0.377
139 O 2 6.000 2.663 2.663 -0.000 0.674
140 Cu 1 11.000 5.557 5.557 0.000 -0.114
141 O 2 6.000 2.641 2.641 0.000 0.718
142 Cu 1 11.000 5.661 5.661 0.000 -0.321
143 Cu 1 11.000 5.665 5.665 0.000 -0.329
144 Cu 1 11.000 5.671 5.671 -0.000 -0.342
145 Cu 1 11.000 5.671 5.671 0.000 -0.341
146 O 2 6.000 2.671 2.671 -0.000 0.658
147 Cu 1 11.000 5.680 5.680 0.000 -0.360
148 O 2 6.000 2.679 2.679 -0.000 0.642
149 O 2 6.000 2.763 2.763 0.000 0.474
150 Cu 1 11.000 5.643 5.643 0.000 -0.286
151 Cu 1 11.000 5.671 5.671 0.000 -0.343
152 Cu 1 11.000 5.634 5.634 0.000 -0.269
153 O 2 6.000 2.646 2.646 -0.000 0.708
154 Cu 1 11.000 5.667 5.667 0.000 -0.333
155 O 2 6.000 2.648 2.648 -0.000 0.705
156 O 2 6.000 2.735 2.735 -0.000 0.531
157 Cu 1 11.000 5.676 5.676 -0.000 -0.351
158 Cu 1 11.000 5.671 5.671 -0.000 -0.342
159 Cu 1 11.000 5.659 5.659 -0.000 -0.319
160 Cu 1 11.000 5.672 5.672 0.000 -0.344
161 O 2 6.000 2.644 2.644 -0.000 0.712
162 Cu 1 11.000 5.658 5.658 -0.000 -0.316
163 Cu 1 11.000 5.689 5.689 -0.000 -0.379
164 Cu 1 11.000 5.699 5.699 -0.000 -0.397
165 O 2 6.000 2.653 2.653 -0.000 0.695
166 Cu 1 11.000 5.644 5.644 0.000 -0.288
167 Cu 1 11.000 5.679 5.679 0.000 -0.358
168 Cu 1 11.000 5.636 5.636 0.000 -0.272
169 O 2 6.000 2.648 2.648 -0.000 0.704
170 Cu 1 11.000 5.658 5.658 0.000 -0.317
171 Cu 1 11.000 5.684 5.684 -0.000 -0.369
172 Cu 1 11.000 5.693 5.693 0.000 -0.386
173 Cu 1 11.000 5.666 5.666 0.000 -0.331
174 O 2 6.000 2.645 2.645 -0.000 0.711
175 Cu 1 11.000 5.563 5.563 -0.000 -0.126
176 O 2 6.000 2.671 2.671 0.000 0.659
177 O 2 6.000 2.744 2.744 0.000 0.512
178 Cu 1 11.000 5.664 5.664 -0.000 -0.327
179 O 2 6.000 2.650 2.650 0.000 0.700
180 O 2 6.000 2.735 2.735 -0.000 0.529
181 Cu 1 11.000 5.646 5.646 0.000 -0.292
182 O 2 6.000 2.644 2.644 -0.000 0.712
183 Cu 1 11.000 5.656 5.656 0.000 -0.312
184 Cu 1 11.000 5.671 5.671 -0.000 -0.342
185 Cu 1 11.000 5.666 5.666 -0.000 -0.332
186 Cu 1 11.000 5.696 5.696 0.000 -0.392
187 O 2 6.000 2.660 2.660 -0.000 0.680
188 O 2 6.000 2.734 2.734 -0.000 0.532
189 Cu 1 11.000 5.686 5.686 0.000 -0.372
190 Cu 1 11.000 5.584 5.584 -0.000 -0.169
191 O 2 6.000 2.648 2.648 0.000 0.705
192 Cu 1 11.000 5.654 5.654 0.000 -0.308
193 O 2 6.000 2.647 2.647 -0.000 0.705
194 Cu 1 11.000 5.656 5.656 0.000 -0.311
195 Cu 1 11.000 5.686 5.686 0.000 -0.371
196 Cu 1 11.000 5.666 5.666 0.000 -0.333
197 O 2 6.000 2.636 2.636 0.000 0.728
198 Cu 1 11.000 5.659 5.659 0.000 -0.319
199 Cu 1 11.000 5.668 5.668 -0.000 -0.336
200 Cu 1 11.000 5.689 5.689 -0.000 -0.379
201 Cu 1 11.000 5.676 5.676 0.000 -0.352
202 O 2 6.000 2.674 2.674 -0.000 0.653
203 Cu 1 11.000 5.665 5.665 -0.000 -0.330
204 O 2 6.000 2.687 2.687 -0.000 0.626
205 O 2 6.000 2.739 2.739 0.000 0.521
206 Cu 1 11.000 5.647 5.647 0.000 -0.293
207 O 2 6.000 2.648 2.648 -0.000 0.704
208 Cu 1 11.000 5.661 5.661 0.000 -0.323
209 Cu 1 11.000 5.656 5.656 0.000 -0.312
210 Cu 1 11.000 5.674 5.674 0.000 -0.347
211 Cu 1 11.000 5.636 5.636 0.000 -0.273
212 Cu 1 11.000 5.661 5.661 0.000 -0.323
213 Cu 1 11.000 5.640 5.640 -0.000 -0.280
214 O 2 6.000 2.736 2.736 0.000 0.528
215 O 2 6.000 2.757 2.757 -0.000 0.485
216 O 2 6.000 2.731 2.731 -0.000 0.537
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.720
10 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.721
44 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.723
77 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.721
86 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.944 0.944 0.944 0.944 0.944 4.722
101 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.721
106 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.013 0.014 0.013 0.013 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.721
118 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.719
121 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.719
123 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.718
125 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.944 0.944 0.944 0.944 0.944 4.722
127 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.729
128 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.011 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.714
131 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.720
135 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.730
136 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.727
137 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.721
140 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.715
150 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.720
151 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.720
154 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.721
159 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.721
167 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.944 0.944 0.944 0.945 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.011 0.011 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.719
178 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.717
181 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.720
183 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.946 0.946 0.946 0.945 4.727
184 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.714
185 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.720
189 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.943 0.943 0.943 0.943 0.943 4.717
192 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.013 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.946 0.946 0.946 0.946 0.945 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.719
200 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.720
10 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.721
44 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.723
77 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.721
86 2 0.013 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.944 0.944 0.944 0.944 0.944 4.722
101 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.721
106 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.013 0.014 0.013 0.013 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.722
110 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.720
113 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.945 0.945 0.945 0.945 0.945 4.727
114 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.721
118 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.719
121 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.719
123 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.945 0.945 0.945 0.945 0.945 4.723
124 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.718
125 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.944 0.944 0.944 0.944 0.944 4.722
127 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.729
128 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.731
129 2 0.011 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.714
131 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.720
135 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.730
136 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.727
137 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.010 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.721
140 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.720
144 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.715
150 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.720
151 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.720
154 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.721
159 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.719
160 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.729
164 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.721
167 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.719
168 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.945 0.944 0.944 0.944 0.945 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.011 0.011 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.724
175 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.719
178 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.717
181 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.720
183 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.945 0.946 0.946 0.946 0.945 4.727
184 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.714
185 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.729
186 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.720
189 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.943 0.943 0.943 0.943 0.943 4.717
192 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.013 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.946 0.946 0.946 0.946 0.945 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.719
200 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.719
212 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.325453167506566
-------- Informations at step = 47 ------------
Optimization Method = BFGS
Total Energy = -8065.3254531675
Real energy change = -0.0011543641
Predicted change in energy = -0.0010904351
Scaling factor = 0.6901230236
Step size = 0.0165355732
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 318.235
Convergence check :
Max. step size = 0.0165355732
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0031082254
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0056522128
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0012656958
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 48
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.10E+00 10.2 0.01583668 -8065.3269902473 -8.07E+03
2 Broy./Diag. 0.10E+00 12.1 0.00129314 -8065.7559197730 -4.29E-01
3 Broy./Diag. 0.10E+00 11.9 0.00488120 -8065.5479592313 2.08E-01
4 Broy./Diag. 0.10E+00 12.3 0.00094373 -8065.2602660494 2.88E-01
5 Broy./Diag. 0.10E+00 12.0 0.00132988 -8065.2648551184 -4.59E-03
6 Broy./Diag. 0.10E+00 12.5 0.00044620 -8065.2729261922 -8.07E-03
7 Broy./Diag. 0.10E+00 12.0 0.00056060 -8065.3144101765 -4.15E-02
8 Broy./Diag. 0.10E+00 12.2 0.00026519 -8065.3410064480 -2.66E-02
9 Broy./Diag. 0.10E+00 27.6 0.00020218 -8065.3294967507 1.15E-02
10 Broy./Diag. 0.10E+00 47.3 0.00014684 -8065.3194859834 1.00E-02
11 Broy./Diag. 0.10E+00 62.0 0.00005218 -8065.3172618779 2.22E-03
12 Broy./Diag. 0.10E+00 61.4 0.00008378 -8065.3173335115 -7.16E-05
13 Broy./Diag. 0.10E+00 74.5 0.00001225 -8065.3205318268 -3.20E-03
14 Broy./Diag. 0.10E+00 82.9 0.00006168 -8065.3209961160 -4.64E-04
15 Broy./Diag. 0.10E+00 81.3 0.00000514 -8065.3209153096 8.08E-05
16 Broy./Diag. 0.10E+00 78.0 0.00003943 -8065.3212933463 -3.78E-04
17 Broy./Diag. 0.10E+00 90.9 0.00000260 -8065.3221526957 -8.59E-04
18 Broy./Diag. 0.10E+00 77.0 0.00001510 -8065.3220118046 1.41E-04
19 Broy./Diag. 0.10E+00 86.2 0.00000472 -8065.3218181444 1.94E-04
20 Broy./Diag. 0.10E+00 78.9 0.00000611 -8065.3215722328 2.46E-04
21 Broy./Diag. 0.10E+00 86.7 0.00000444 -8065.3216942983 -1.22E-04
22 Broy./Diag. 0.10E+00 85.5 0.00000296 -8065.3222179098 -5.24E-04
23 Broy./Diag. 0.10E+00 95.9 0.00000274 -8065.3224292029 -2.11E-04
24 Broy./Diag. 0.10E+00 94.0 0.00000107 -8065.3223538871 7.53E-05
25 Broy./Diag. 0.10E+00 120.4 0.00000322 -8065.3221572904 1.97E-04
26 Broy./Diag. 0.10E+00 103.8 0.00000061 -8065.3218994421 2.58E-04
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -2015.9997261848 0.0002738152
Core density on regular grids: 2015.9999819670 -0.0000180330
Total charge density on r-space grids: 0.0002557822
Total charge density g-space grids: 0.0002557822
Overlap energy of the core charge distribution: 0.00001352442231
Self energy of the core charge distribution: -12263.88625283518923
Core Hamiltonian energy: 4021.90910883953802
Hartree energy: 1542.30098583043991
Exchange-correlation energy: -1375.41032981255830
Dispersion energy: -1.58426126709345
DFT+U energy: 11.34883627831656
Total energy: -8065.32189944212405
Integrated absolute spin density : 0.0001488436
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.384134 5.384133 0.231733 0.000001
2 O 2 3.239793 3.239793 -0.479586 -0.000000
3 O 2 3.230896 3.230897 -0.461793 -0.000000
4 Cu 1 5.414754 5.414754 0.170492 0.000000
5 Cu 1 5.412624 5.412624 0.174753 -0.000000
6 Cu 1 5.413121 5.413121 0.173758 -0.000000
7 O 2 3.241567 3.241567 -0.483135 -0.000000
8 Cu 1 5.292324 5.292324 0.415352 0.000000
9 Cu 1 5.387190 5.387191 0.225619 -0.000000
10 Cu 1 5.398717 5.398716 0.202567 0.000000
11 Cu 1 5.387433 5.387433 0.225134 0.000000
12 O 2 3.232694 3.232694 -0.465387 -0.000000
13 Cu 1 5.412949 5.412949 0.174101 0.000000
14 Cu 1 5.412721 5.412721 0.174558 -0.000000
15 O 2 3.241683 3.241683 -0.483366 -0.000000
16 Cu 1 5.413632 5.413633 0.172735 -0.000000
17 Cu 1 5.412776 5.412776 0.174447 -0.000000
18 Cu 1 5.412985 5.412985 0.174030 -0.000000
19 O 2 3.241779 3.241779 -0.483558 0.000000
20 Cu 1 5.293500 5.293500 0.413000 0.000000
21 Cu 1 5.387888 5.387888 0.224225 0.000000
22 Cu 1 5.386111 5.386110 0.227779 0.000000
23 Cu 1 5.391452 5.391452 0.217095 0.000000
24 O 2 3.233355 3.233355 -0.466710 -0.000000
25 Cu 1 5.375479 5.375479 0.249042 -0.000000
26 O 2 3.239291 3.239291 -0.478582 -0.000000
27 O 2 3.231758 3.231759 -0.463517 -0.000000
28 Cu 1 5.291559 5.291559 0.416882 0.000000
29 Cu 1 5.389891 5.389891 0.220218 0.000001
30 Cu 1 5.402074 5.402073 0.195853 0.000000
31 Cu 1 5.391138 5.391138 0.217725 -0.000000
32 O 2 3.231781 3.231781 -0.463562 -0.000000
33 Cu 1 5.381025 5.381025 0.237950 0.000000
34 O 2 3.240140 3.240139 -0.480279 0.000000
35 O 2 3.227407 3.227408 -0.454815 -0.000000
36 Cu 1 5.412740 5.412740 0.174520 -0.000000
37 O 2 3.228726 3.228726 -0.457452 -0.000001
38 Cu 1 5.413853 5.413853 0.172295 -0.000000
39 Cu 1 5.412890 5.412890 0.174220 -0.000000
40 Cu 1 5.413219 5.413220 0.173561 -0.000000
41 O 2 3.241561 3.241561 -0.483122 0.000001
42 Cu 1 5.292127 5.292127 0.415747 -0.000000
43 Cu 1 5.391541 5.391541 0.216918 0.000000
44 Cu 1 5.397774 5.397773 0.204453 0.000000
45 Cu 1 5.389374 5.389374 0.221252 -0.000000
46 O 2 3.231137 3.231137 -0.462274 -0.000000
47 Cu 1 5.387566 5.387566 0.224868 -0.000000
48 O 2 3.240369 3.240369 -0.480738 0.000000
49 Cu 1 5.413458 5.413458 0.173083 -0.000000
50 Cu 1 5.411780 5.411780 0.176440 -0.000000
51 O 2 3.241710 3.241710 -0.483420 0.000000
52 Cu 1 5.292793 5.292793 0.414414 -0.000000
53 Cu 1 5.385714 5.385714 0.228572 -0.000000
54 Cu 1 5.392129 5.392129 0.215742 0.000000
55 Cu 1 5.391369 5.391369 0.217262 -0.000000
56 O 2 3.232690 3.232690 -0.465381 0.000000
57 Cu 1 5.377170 5.377171 0.245659 -0.000000
58 O 2 3.239409 3.239409 -0.478818 0.000000
59 O 2 3.235031 3.235031 -0.470063 -0.000000
60 Cu 1 5.414563 5.414563 0.170874 0.000000
61 Cu 1 5.413839 5.413839 0.172322 -0.000000
62 Cu 1 5.412922 5.412922 0.174156 -0.000000
63 O 2 3.241599 3.241599 -0.483198 -0.000000
64 Cu 1 5.386573 5.386573 0.226855 -0.000000
65 O 2 3.239971 3.239971 -0.479942 -0.000000
66 O 2 3.231163 3.231163 -0.462326 -0.000000
67 Cu 1 5.413052 5.413052 0.173896 -0.000000
68 Cu 1 5.291763 5.291763 0.416474 0.000000
69 Cu 1 5.390581 5.390580 0.218839 0.000000
70 Cu 1 5.401477 5.401476 0.197047 0.000001
71 Cu 1 5.389392 5.389392 0.221216 -0.000000
72 O 2 3.231568 3.231568 -0.463136 -0.000000
73 Cu 1 5.388465 5.388464 0.223071 0.000000
74 Cu 1 5.378849 5.378849 0.242302 -0.000001
75 O 2 3.239864 3.239864 -0.479728 0.000001
76 O 2 3.229630 3.229630 -0.459261 0.000000
77 Cu 1 5.386559 5.386559 0.226882 -0.000000
78 O 2 3.240117 3.240116 -0.480233 0.000000
79 O 2 3.233804 3.233803 -0.467607 0.000000
80 Cu 1 5.393498 5.393498 0.213005 0.000000
81 O 2 3.228259 3.228259 -0.456518 -0.000000
82 Cu 1 5.390546 5.390546 0.218907 -0.000000
83 Cu 1 5.389394 5.389394 0.221213 -0.000000
84 O 2 3.240399 3.240399 -0.480799 0.000000
85 Cu 1 5.292644 5.292644 0.414712 0.000000
86 Cu 1 5.397325 5.397324 0.205352 0.000001
87 Cu 1 5.389598 5.389598 0.220804 0.000000
88 O 2 3.232676 3.232677 -0.465353 -0.000001
89 Cu 1 5.414309 5.414309 0.171381 -0.000000
90 Cu 1 5.412719 5.412719 0.174562 -0.000000
91 Cu 1 5.412591 5.412591 0.174819 0.000000
92 O 2 3.241681 3.241681 -0.483362 0.000000
93 Cu 1 5.413568 5.413568 0.172865 -0.000000
94 Cu 1 5.413159 5.413159 0.173681 -0.000000
95 O 2 3.241613 3.241613 -0.483226 -0.000000
96 Cu 1 5.414157 5.414157 0.171686 -0.000000
97 Cu 1 5.413584 5.413584 0.172833 0.000000
98 Cu 1 5.413209 5.413209 0.173581 -0.000000
99 O 2 3.241550 3.241549 -0.483099 0.000000
100 Cu 1 5.291894 5.291894 0.416212 0.000000
101 Cu 1 5.392989 5.392988 0.214023 0.000000
102 Cu 1 5.390431 5.390430 0.219139 0.000000
103 O 2 3.232628 3.232629 -0.465257 -0.000000
104 Cu 1 5.413004 5.413004 0.173992 -0.000000
105 Cu 1 5.291048 5.291049 0.417903 -0.000000
106 Cu 1 5.404616 5.404616 0.190768 0.000000
107 Cu 1 5.389524 5.389524 0.220951 0.000000
108 O 2 3.231559 3.231559 -0.463119 0.000000
109 Cu 1 5.353852 5.353852 0.292295 -0.000000
110 Cu 1 5.402664 5.402663 0.194673 0.000001
111 Cu 1 5.361745 5.361745 0.276510 0.000000
112 O 2 3.226843 3.226844 -0.453687 -0.000001
113 Cu 1 5.392658 5.392658 0.214684 0.000000
114 Cu 1 5.406759 5.406759 0.186482 0.000000
115 Cu 1 5.380959 5.380959 0.238082 -0.000000
116 Cu 1 5.387067 5.387068 0.225865 -0.000000
117 O 2 3.246597 3.246596 -0.493193 0.000000
118 Cu 1 5.324626 5.324626 0.350748 -0.000000
119 O 2 3.232738 3.232738 -0.465476 0.000001
120 Cu 1 5.364310 5.364310 0.271381 -0.000000
121 Cu 1 5.360012 5.360012 0.279976 -0.000000
122 O 2 3.230100 3.230099 -0.460199 0.000000
123 Cu 1 5.386674 5.386674 0.226652 -0.000000
124 Cu 1 5.396675 5.396675 0.206649 0.000000
125 Cu 1 5.401504 5.401504 0.196992 -0.000000
126 O 2 3.225797 3.225797 -0.451594 -0.000000
127 Cu 1 5.389055 5.389055 0.221889 0.000000
128 Cu 1 5.397833 5.397834 0.204333 -0.000000
129 Cu 1 5.399489 5.399490 0.201021 -0.000000
130 O 2 3.240529 3.240529 -0.481058 0.000000
131 Cu 1 5.363599 5.363600 0.272801 -0.000000
132 Cu 1 5.375541 5.375541 0.248918 0.000000
133 Cu 1 5.370864 5.370863 0.258273 0.000000
134 O 2 3.223128 3.223129 -0.446257 -0.000000
135 Cu 1 5.399365 5.399364 0.201271 0.000000
136 Cu 1 5.390783 5.390783 0.218434 0.000000
137 Cu 1 5.389480 5.389480 0.221039 -0.000000
138 Cu 1 5.398229 5.398229 0.203541 -0.000000
139 O 2 3.250980 3.250979 -0.501959 0.000000
140 Cu 1 5.311213 5.311213 0.377575 0.000000
141 O 2 3.234713 3.234713 -0.469426 0.000000
142 Cu 1 5.396054 5.396053 0.207893 0.000000
143 Cu 1 5.390958 5.390958 0.218084 0.000000
144 Cu 1 5.365980 5.365980 0.268040 0.000000
145 Cu 1 5.390225 5.390226 0.219549 -0.000001
146 O 2 3.240927 3.240927 -0.481853 -0.000000
147 Cu 1 5.362136 5.362136 0.275728 -0.000000
148 O 2 3.231925 3.231925 -0.463850 0.000000
149 O 2 3.240554 3.240555 -0.481109 -0.000001
150 Cu 1 5.354246 5.354247 0.291507 -0.000000
151 Cu 1 5.400653 5.400653 0.198694 -0.000000
152 Cu 1 5.355754 5.355754 0.288492 -0.000000
153 O 2 3.222216 3.222216 -0.444432 0.000000
154 Cu 1 5.357351 5.357351 0.285297 -0.000000
155 O 2 3.233335 3.233335 -0.466671 0.000000
156 O 2 3.245127 3.245126 -0.490253 0.000001
157 Cu 1 5.359693 5.359694 0.280613 -0.000000
158 Cu 1 5.394315 5.394315 0.211370 0.000000
159 Cu 1 5.381785 5.381785 0.236430 -0.000001
160 Cu 1 5.387355 5.387354 0.225291 0.000000
161 O 2 3.225956 3.225956 -0.451912 0.000000
162 Cu 1 5.377927 5.377927 0.244145 0.000000
163 Cu 1 5.398951 5.398950 0.202099 0.000000
164 Cu 1 5.399316 5.399316 0.201368 -0.000000
165 O 2 3.238669 3.238669 -0.477338 0.000000
166 Cu 1 5.355311 5.355311 0.289378 -0.000000
167 Cu 1 5.405028 5.405028 0.189944 -0.000000
168 Cu 1 5.361302 5.361301 0.277397 0.000000
169 O 2 3.224025 3.224025 -0.448049 -0.000000
170 Cu 1 5.395744 5.395744 0.208512 -0.000000
171 Cu 1 5.403856 5.403856 0.192288 0.000000
172 Cu 1 5.398330 5.398330 0.203339 0.000000
173 Cu 1 5.377881 5.377881 0.244237 -0.000000
174 O 2 3.247825 3.247824 -0.495649 0.000000
175 Cu 1 5.307153 5.307153 0.385693 0.000000
176 O 2 3.228394 3.228394 -0.456788 0.000000
177 O 2 3.237504 3.237504 -0.475008 -0.000000
178 Cu 1 5.357738 5.357738 0.284523 -0.000000
179 O 2 3.233129 3.233129 -0.466258 0.000000
180 O 2 3.246225 3.246225 -0.492450 0.000001
181 Cu 1 5.371969 5.371970 0.256061 -0.000000
182 O 2 3.227087 3.227087 -0.454174 0.000000
183 Cu 1 5.393560 5.393560 0.212880 -0.000000
184 Cu 1 5.394244 5.394244 0.211512 -0.000000
185 Cu 1 5.360488 5.360488 0.279025 -0.000000
186 Cu 1 5.403521 5.403521 0.192958 -0.000001
187 O 2 3.240858 3.240857 -0.481715 0.000000
188 O 2 3.242624 3.242623 -0.485247 0.000001
189 Cu 1 5.370240 5.370240 0.259520 -0.000000
190 Cu 1 5.311897 5.311897 0.376207 0.000000
191 O 2 3.237269 3.237268 -0.474537 0.000001
192 Cu 1 5.364402 5.364402 0.271195 0.000000
193 O 2 3.225634 3.225634 -0.451269 -0.000000
194 Cu 1 5.384395 5.384395 0.231210 -0.000000
195 Cu 1 5.388097 5.388098 0.223805 -0.000001
196 Cu 1 5.382678 5.382679 0.234643 -0.000001
197 O 2 3.249627 3.249626 -0.499253 0.000000
198 Cu 1 5.393092 5.393092 0.213815 -0.000000
199 Cu 1 5.390761 5.390761 0.218479 -0.000000
200 Cu 1 5.375440 5.375439 0.249121 0.000000
201 Cu 1 5.393494 5.393494 0.213013 -0.000000
202 O 2 3.241205 3.241205 -0.482410 0.000001
203 Cu 1 5.356597 5.356597 0.286806 -0.000000
204 O 2 3.225800 3.225800 -0.451599 -0.000000
205 O 2 3.237328 3.237327 -0.474654 0.000001
206 Cu 1 5.354411 5.354411 0.291178 -0.000000
207 O 2 3.222284 3.222284 -0.444569 0.000000
208 Cu 1 5.393031 5.393032 0.213937 -0.000000
209 Cu 1 5.379649 5.379649 0.240702 -0.000000
210 Cu 1 5.397714 5.397714 0.204571 0.000000
211 Cu 1 5.353138 5.353138 0.293724 -0.000000
212 Cu 1 5.376080 5.376080 0.247840 -0.000000
213 Cu 1 5.360948 5.360948 0.278104 -0.000000
214 O 2 3.245474 3.245476 -0.490950 -0.000001
215 O 2 3.240139 3.240138 -0.480278 0.000001
216 O 2 3.243917 3.243916 -0.487833 0.000001
# Total charge and spin 1008.000000 1008.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Cu 1 11.000 5.696 5.696 0.000 -0.392
2 O 2 6.000 2.620 2.620 -0.000 0.759
3 O 2 6.000 2.627 2.627 -0.000 0.746
4 Cu 1 11.000 5.714 5.714 0.000 -0.429
5 Cu 1 11.000 5.714 5.714 -0.000 -0.427
6 Cu 1 11.000 5.714 5.714 -0.000 -0.428
7 O 2 6.000 2.735 2.735 -0.000 0.530
8 Cu 1 11.000 5.498 5.498 0.000 0.003
9 Cu 1 11.000 5.690 5.690 -0.000 -0.380
10 Cu 1 11.000 5.686 5.686 0.000 -0.371
11 Cu 1 11.000 5.691 5.691 -0.000 -0.382
12 O 2 6.000 2.621 2.621 -0.000 0.759
13 Cu 1 11.000 5.714 5.714 0.000 -0.428
14 Cu 1 11.000 5.714 5.714 -0.000 -0.427
15 O 2 6.000 2.735 2.735 -0.000 0.530
16 Cu 1 11.000 5.714 5.714 -0.000 -0.428
17 Cu 1 11.000 5.713 5.713 -0.000 -0.427
18 Cu 1 11.000 5.714 5.714 -0.000 -0.428
19 O 2 6.000 2.735 2.735 0.000 0.530
20 Cu 1 11.000 5.499 5.499 0.000 0.002
21 Cu 1 11.000 5.687 5.687 0.000 -0.375
22 Cu 1 11.000 5.689 5.689 0.000 -0.378
23 Cu 1 11.000 5.691 5.691 -0.000 -0.382
24 O 2 6.000 2.621 2.621 -0.000 0.758
25 Cu 1 11.000 5.694 5.694 0.000 -0.387
26 O 2 6.000 2.620 2.620 -0.000 0.760
27 O 2 6.000 2.628 2.628 -0.000 0.745
28 Cu 1 11.000 5.498 5.498 0.000 0.004
29 Cu 1 11.000 5.691 5.691 0.000 -0.382
30 Cu 1 11.000 5.687 5.687 0.000 -0.373
31 Cu 1 11.000 5.690 5.690 -0.000 -0.381
32 O 2 6.000 2.620 2.620 -0.000 0.759
33 Cu 1 11.000 5.686 5.686 0.000 -0.372
34 O 2 6.000 2.620 2.620 0.000 0.759
35 O 2 6.000 2.626 2.626 -0.000 0.747
36 Cu 1 11.000 5.714 5.714 -0.000 -0.427
37 O 2 6.000 2.628 2.628 -0.000 0.743
38 Cu 1 11.000 5.714 5.714 -0.000 -0.428
39 Cu 1 11.000 5.714 5.714 -0.000 -0.428
40 Cu 1 11.000 5.714 5.714 -0.000 -0.428
41 O 2 6.000 2.735 2.735 0.000 0.530
42 Cu 1 11.000 5.498 5.498 -0.000 0.004
43 Cu 1 11.000 5.690 5.690 -0.000 -0.380
44 Cu 1 11.000 5.686 5.686 0.000 -0.373
45 Cu 1 11.000 5.692 5.692 -0.000 -0.384
46 O 2 6.000 2.621 2.621 -0.000 0.759
47 Cu 1 11.000 5.698 5.698 -0.000 -0.397
48 O 2 6.000 2.620 2.620 0.000 0.759
49 Cu 1 11.000 5.714 5.714 -0.000 -0.428
50 Cu 1 11.000 5.713 5.713 -0.000 -0.427
51 O 2 6.000 2.735 2.735 0.000 0.530
52 Cu 1 11.000 5.499 5.499 -0.000 0.003
53 Cu 1 11.000 5.690 5.690 -0.000 -0.379
54 Cu 1 11.000 5.687 5.687 0.000 -0.373
55 Cu 1 11.000 5.689 5.689 -0.000 -0.378
56 O 2 6.000 2.621 2.621 0.000 0.759
57 Cu 1 11.000 5.691 5.691 -0.000 -0.382
58 O 2 6.000 2.620 2.620 0.000 0.760
59 O 2 6.000 2.630 2.630 -0.000 0.741
60 Cu 1 11.000 5.714 5.714 -0.000 -0.429
61 Cu 1 11.000 5.714 5.714 -0.000 -0.428
62 Cu 1 11.000 5.714 5.714 -0.000 -0.428
63 O 2 6.000 2.735 2.735 0.000 0.530
64 Cu 1 11.000 5.693 5.693 -0.000 -0.385
65 O 2 6.000 2.620 2.620 0.000 0.759
66 O 2 6.000 2.627 2.627 -0.000 0.746
67 Cu 1 11.000 5.714 5.714 -0.000 -0.428
68 Cu 1 11.000 5.498 5.498 -0.000 0.004
69 Cu 1 11.000 5.690 5.690 0.000 -0.380
70 Cu 1 11.000 5.686 5.686 0.000 -0.372
71 Cu 1 11.000 5.691 5.691 -0.000 -0.381
72 O 2 6.000 2.621 2.621 -0.000 0.759
73 Cu 1 11.000 5.691 5.691 -0.000 -0.382
74 Cu 1 11.000 5.697 5.697 -0.000 -0.395
75 O 2 6.000 2.620 2.620 0.000 0.760
76 O 2 6.000 2.628 2.628 -0.000 0.744
77 Cu 1 11.000 5.695 5.695 -0.000 -0.389
78 O 2 6.000 2.620 2.620 0.000 0.759
79 O 2 6.000 2.628 2.628 0.000 0.744
80 Cu 1 11.000 5.689 5.689 0.000 -0.377
81 O 2 6.000 2.628 2.628 -0.000 0.745
82 Cu 1 11.000 5.691 5.691 -0.000 -0.383
83 Cu 1 11.000 5.692 5.692 -0.000 -0.384
84 O 2 6.000 2.621 2.621 0.000 0.759
85 Cu 1 11.000 5.498 5.498 0.000 0.003
86 Cu 1 11.000 5.686 5.686 0.000 -0.372
87 Cu 1 11.000 5.690 5.690 -0.000 -0.380
88 O 2 6.000 2.621 2.621 -0.000 0.759
89 Cu 1 11.000 5.714 5.714 -0.000 -0.428
90 Cu 1 11.000 5.714 5.714 -0.000 -0.427
91 Cu 1 11.000 5.713 5.713 0.000 -0.427
92 O 2 6.000 2.735 2.735 0.000 0.530
93 Cu 1 11.000 5.714 5.714 -0.000 -0.428
94 Cu 1 11.000 5.714 5.714 -0.000 -0.427
95 O 2 6.000 2.735 2.735 0.000 0.530
96 Cu 1 11.000 5.714 5.714 -0.000 -0.429
97 Cu 1 11.000 5.714 5.714 0.000 -0.427
98 Cu 1 11.000 5.714 5.714 -0.000 -0.428
99 O 2 6.000 2.735 2.735 0.000 0.530
100 Cu 1 11.000 5.498 5.498 0.000 0.003
101 Cu 1 11.000 5.688 5.688 0.000 -0.375
102 Cu 1 11.000 5.691 5.691 -0.000 -0.382
103 O 2 6.000 2.621 2.621 -0.000 0.758
104 Cu 1 11.000 5.714 5.714 -0.000 -0.427
105 Cu 1 11.000 5.498 5.498 -0.000 0.005
106 Cu 1 11.000 5.686 5.686 0.000 -0.372
107 Cu 1 11.000 5.692 5.692 -0.000 -0.384
108 O 2 6.000 2.621 2.621 0.000 0.759
109 Cu 1 11.000 5.645 5.645 -0.000 -0.289
110 Cu 1 11.000 5.669 5.669 0.000 -0.337
111 Cu 1 11.000 5.637 5.637 0.000 -0.274
112 O 2 6.000 2.655 2.655 -0.000 0.690
113 Cu 1 11.000 5.656 5.656 -0.000 -0.313
114 Cu 1 11.000 5.684 5.684 -0.000 -0.369
115 Cu 1 11.000 5.682 5.682 0.000 -0.363
116 Cu 1 11.000 5.663 5.663 -0.000 -0.327
117 O 2 6.000 2.640 2.640 0.000 0.720
118 Cu 1 11.000 5.598 5.598 -0.000 -0.195
119 O 2 6.000 2.643 2.643 0.000 0.713
120 Cu 1 11.000 5.678 5.678 -0.000 -0.357
121 Cu 1 11.000 5.678 5.678 -0.000 -0.356
122 O 2 6.000 2.678 2.678 0.000 0.644
123 Cu 1 11.000 5.653 5.653 0.000 -0.306
124 Cu 1 11.000 5.671 5.671 0.000 -0.343
125 Cu 1 11.000 5.684 5.684 0.000 -0.368
126 O 2 6.000 2.642 2.642 -0.000 0.717
127 Cu 1 11.000 5.659 5.659 0.000 -0.318
128 Cu 1 11.000 5.668 5.668 -0.000 -0.336
129 Cu 1 11.000 5.691 5.691 -0.000 -0.381
130 O 2 6.000 2.658 2.658 0.000 0.684
131 Cu 1 11.000 5.645 5.645 0.000 -0.289
132 Cu 1 11.000 5.664 5.664 0.000 -0.327
133 Cu 1 11.000 5.645 5.645 0.000 -0.290
134 O 2 6.000 2.648 2.648 -0.000 0.703
135 Cu 1 11.000 5.658 5.658 -0.000 -0.316
136 Cu 1 11.000 5.665 5.665 -0.000 -0.331
137 Cu 1 11.000 5.682 5.682 -0.000 -0.363
138 Cu 1 11.000 5.689 5.689 0.000 -0.378
139 O 2 6.000 2.664 2.664 0.000 0.671
140 Cu 1 11.000 5.560 5.560 0.000 -0.121
141 O 2 6.000 2.640 2.640 0.000 0.720
142 Cu 1 11.000 5.661 5.661 0.000 -0.322
143 Cu 1 11.000 5.664 5.664 -0.000 -0.327
144 Cu 1 11.000 5.674 5.674 -0.000 -0.347
145 Cu 1 11.000 5.665 5.665 -0.000 -0.329
146 O 2 6.000 2.670 2.670 -0.000 0.660
147 Cu 1 11.000 5.678 5.678 -0.000 -0.357
148 O 2 6.000 2.677 2.677 0.000 0.645
149 O 2 6.000 2.763 2.763 -0.000 0.474
150 Cu 1 11.000 5.642 5.642 -0.000 -0.284
151 Cu 1 11.000 5.671 5.671 -0.000 -0.342
152 Cu 1 11.000 5.634 5.634 0.000 -0.268
153 O 2 6.000 2.647 2.647 0.000 0.705
154 Cu 1 11.000 5.669 5.669 -0.000 -0.338
155 O 2 6.000 2.648 2.648 -0.000 0.704
156 O 2 6.000 2.737 2.737 0.000 0.526
157 Cu 1 11.000 5.676 5.676 -0.000 -0.351
158 Cu 1 11.000 5.671 5.671 0.000 -0.342
159 Cu 1 11.000 5.664 5.664 -0.000 -0.328
160 Cu 1 11.000 5.669 5.669 -0.000 -0.337
161 O 2 6.000 2.644 2.644 0.000 0.712
162 Cu 1 11.000 5.659 5.659 -0.000 -0.317
163 Cu 1 11.000 5.689 5.689 0.000 -0.378
164 Cu 1 11.000 5.699 5.699 0.000 -0.399
165 O 2 6.000 2.654 2.654 0.000 0.693
166 Cu 1 11.000 5.645 5.645 0.000 -0.290
167 Cu 1 11.000 5.679 5.679 0.000 -0.357
168 Cu 1 11.000 5.638 5.638 0.000 -0.275
169 O 2 6.000 2.647 2.647 -0.000 0.706
170 Cu 1 11.000 5.659 5.659 -0.000 -0.319
171 Cu 1 11.000 5.682 5.682 0.000 -0.364
172 Cu 1 11.000 5.692 5.692 0.000 -0.385
173 Cu 1 11.000 5.667 5.667 -0.000 -0.334
174 O 2 6.000 2.644 2.644 0.000 0.712
175 Cu 1 11.000 5.564 5.564 0.000 -0.129
176 O 2 6.000 2.672 2.672 0.000 0.657
177 O 2 6.000 2.744 2.744 -0.000 0.513
178 Cu 1 11.000 5.662 5.662 -0.000 -0.324
179 O 2 6.000 2.649 2.649 0.000 0.701
180 O 2 6.000 2.738 2.738 0.000 0.524
181 Cu 1 11.000 5.647 5.647 -0.000 -0.295
182 O 2 6.000 2.644 2.644 0.000 0.712
183 Cu 1 11.000 5.656 5.656 -0.000 -0.312
184 Cu 1 11.000 5.669 5.669 -0.000 -0.337
185 Cu 1 11.000 5.666 5.666 -0.000 -0.332
186 Cu 1 11.000 5.696 5.696 0.000 -0.393
187 O 2 6.000 2.662 2.662 0.000 0.675
188 O 2 6.000 2.732 2.732 0.000 0.535
189 Cu 1 11.000 5.687 5.687 0.000 -0.373
190 Cu 1 11.000 5.586 5.586 -0.000 -0.172
191 O 2 6.000 2.647 2.647 0.000 0.705
192 Cu 1 11.000 5.653 5.653 0.000 -0.305
193 O 2 6.000 2.648 2.648 -0.000 0.705
194 Cu 1 11.000 5.657 5.657 -0.000 -0.314
195 Cu 1 11.000 5.688 5.688 -0.000 -0.376
196 Cu 1 11.000 5.667 5.667 -0.000 -0.334
197 O 2 6.000 2.637 2.637 0.000 0.727
198 Cu 1 11.000 5.660 5.660 -0.000 -0.321
199 Cu 1 11.000 5.668 5.668 -0.000 -0.336
200 Cu 1 11.000 5.691 5.691 -0.000 -0.382
201 Cu 1 11.000 5.676 5.676 0.000 -0.351
202 O 2 6.000 2.671 2.671 0.000 0.657
203 Cu 1 11.000 5.667 5.667 -0.000 -0.335
204 O 2 6.000 2.690 2.690 -0.000 0.620
205 O 2 6.000 2.742 2.742 0.000 0.517
206 Cu 1 11.000 5.644 5.644 0.000 -0.289
207 O 2 6.000 2.648 2.648 0.000 0.704
208 Cu 1 11.000 5.659 5.659 -0.000 -0.317
209 Cu 1 11.000 5.656 5.656 -0.000 -0.312
210 Cu 1 11.000 5.674 5.674 -0.000 -0.347
211 Cu 1 11.000 5.636 5.636 -0.000 -0.272
212 Cu 1 11.000 5.663 5.663 0.000 -0.327
213 Cu 1 11.000 5.641 5.641 0.000 -0.282
214 O 2 6.000 2.738 2.738 -0.000 0.523
215 O 2 6.000 2.755 2.755 0.000 0.489
216 O 2 6.000 2.729 2.729 0.000 0.542
Total Charge 0.027
!-----------------------------------------------------------------------------!
DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.720
10 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.721
44 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.723
77 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.012 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.944 0.944 0.944 0.944 0.944 4.722
101 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.721
106 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.721
113 2 0.012 0.012 0.013 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.946 0.946 0.946 0.946 0.946 4.728
114 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.011 0.011 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.721
118 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.719
121 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.719
123 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.944 0.944 0.944 0.944 0.944 4.721
127 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.729
128 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.714
131 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.720
135 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.729
136 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.727
137 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.011 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.720
140 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.719
144 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.715
150 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.720
151 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.719
154 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.721
159 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.728
164 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.721
167 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.718
168 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.944 0.944 0.944 0.944 0.944 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.720
178 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.720
183 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.945 4.728
184 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.715
185 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.728
186 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.720
189 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.718
192 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.013 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.946 0.946 0.946 0.946 0.945 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.718
200 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.718
212 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu
Atom Shell d-2 d-1 d0 d+1 d+2 Trace
1 1 0.945 0.945 0.945 0.945 0.945 4.724
1 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
4 1 0.947 0.947 0.947 0.947 0.947 4.735
4 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
5 1 0.947 0.947 0.947 0.947 0.947 4.735
5 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
6 1 0.947 0.947 0.947 0.947 0.947 4.735
6 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
8 1 0.949 0.949 0.949 0.949 0.949 4.743
8 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
9 1 0.945 0.945 0.945 0.945 0.945 4.724
9 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
10 1 0.944 0.944 0.944 0.944 0.944 4.720
10 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
11 1 0.945 0.945 0.945 0.945 0.945 4.724
11 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
13 1 0.947 0.947 0.947 0.947 0.947 4.735
13 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
14 1 0.947 0.947 0.947 0.947 0.947 4.735
14 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
16 1 0.947 0.947 0.947 0.947 0.947 4.735
16 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
17 1 0.947 0.947 0.947 0.947 0.947 4.735
17 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
18 1 0.947 0.947 0.947 0.947 0.947 4.735
18 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
20 1 0.949 0.949 0.949 0.949 0.949 4.743
20 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
21 1 0.944 0.944 0.944 0.944 0.944 4.721
21 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
22 1 0.945 0.945 0.945 0.945 0.945 4.724
22 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
23 1 0.945 0.945 0.945 0.945 0.945 4.723
23 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
25 1 0.945 0.945 0.945 0.945 0.945 4.725
25 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
28 1 0.949 0.949 0.949 0.949 0.949 4.743
28 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
29 1 0.945 0.945 0.945 0.945 0.945 4.724
29 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
30 1 0.944 0.944 0.944 0.944 0.944 4.721
30 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
31 1 0.945 0.945 0.945 0.945 0.945 4.724
31 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
33 1 0.945 0.945 0.945 0.945 0.945 4.724
33 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
36 1 0.947 0.947 0.947 0.947 0.947 4.735
36 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
38 1 0.947 0.947 0.947 0.947 0.947 4.735
38 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
39 1 0.947 0.947 0.947 0.947 0.947 4.735
39 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
40 1 0.947 0.947 0.947 0.947 0.947 4.735
40 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
42 1 0.949 0.949 0.949 0.949 0.949 4.743
42 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
43 1 0.945 0.945 0.945 0.945 0.945 4.723
43 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
44 1 0.944 0.944 0.944 0.944 0.944 4.721
44 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
45 1 0.945 0.945 0.945 0.945 0.945 4.724
45 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
47 1 0.945 0.945 0.945 0.945 0.945 4.723
47 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
49 1 0.947 0.947 0.947 0.947 0.947 4.735
49 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
50 1 0.947 0.947 0.947 0.947 0.947 4.735
50 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
52 1 0.949 0.949 0.949 0.949 0.949 4.743
52 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
53 1 0.945 0.945 0.945 0.945 0.945 4.724
53 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
54 1 0.944 0.944 0.944 0.944 0.944 4.722
54 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
55 1 0.945 0.945 0.945 0.945 0.945 4.723
55 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
57 1 0.945 0.945 0.945 0.945 0.945 4.725
57 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
60 1 0.947 0.947 0.947 0.947 0.947 4.735
60 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
61 1 0.947 0.947 0.947 0.947 0.947 4.735
61 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
62 1 0.947 0.947 0.947 0.947 0.947 4.735
62 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
64 1 0.945 0.945 0.945 0.945 0.945 4.724
64 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
67 1 0.947 0.947 0.947 0.947 0.947 4.735
67 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
68 1 0.949 0.949 0.949 0.949 0.949 4.743
68 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
69 1 0.945 0.945 0.945 0.945 0.945 4.723
69 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
70 1 0.944 0.944 0.944 0.944 0.944 4.720
70 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
71 1 0.945 0.945 0.945 0.945 0.945 4.724
71 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
73 1 0.945 0.945 0.945 0.945 0.945 4.724
73 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
74 1 0.945 0.945 0.945 0.945 0.945 4.724
74 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
77 1 0.945 0.945 0.945 0.945 0.945 4.723
77 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
80 1 0.944 0.944 0.944 0.944 0.944 4.721
80 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
82 1 0.945 0.945 0.945 0.945 0.945 4.723
82 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
83 1 0.945 0.945 0.945 0.945 0.945 4.723
83 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
85 1 0.949 0.949 0.949 0.949 0.949 4.743
85 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
86 1 0.944 0.944 0.944 0.944 0.944 4.720
86 2 0.013 0.012 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
87 1 0.945 0.945 0.945 0.945 0.945 4.724
87 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
89 1 0.947 0.947 0.947 0.947 0.947 4.735
89 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
90 1 0.947 0.947 0.947 0.947 0.947 4.735
90 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
91 1 0.947 0.947 0.947 0.947 0.947 4.735
91 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
93 1 0.947 0.947 0.947 0.947 0.947 4.735
93 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
94 1 0.947 0.947 0.947 0.947 0.947 4.735
94 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
96 1 0.947 0.947 0.947 0.947 0.947 4.735
96 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
97 1 0.947 0.947 0.947 0.947 0.947 4.735
97 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
98 1 0.947 0.947 0.947 0.947 0.947 4.735
98 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
100 1 0.949 0.949 0.949 0.949 0.949 4.743
100 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
101 1 0.944 0.944 0.944 0.944 0.944 4.722
101 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
102 1 0.945 0.945 0.945 0.945 0.945 4.724
102 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
104 1 0.947 0.947 0.947 0.947 0.947 4.735
104 2 0.010 0.010 0.010 0.010 0.010 0.048
Total 0.957 0.957 0.957 0.957 0.957 4.783
105 1 0.949 0.949 0.949 0.949 0.949 4.743
105 2 0.008 0.008 0.008 0.008 0.008 0.040
Total 0.957 0.957 0.957 0.957 0.957 4.783
106 1 0.944 0.944 0.944 0.944 0.944 4.721
106 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
107 1 0.945 0.945 0.945 0.945 0.945 4.724
107 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
109 1 0.943 0.943 0.943 0.943 0.943 4.715
109 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
110 1 0.944 0.944 0.944 0.944 0.944 4.721
110 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
111 1 0.944 0.944 0.944 0.944 0.944 4.718
111 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
113 1 0.944 0.944 0.944 0.944 0.944 4.721
113 2 0.012 0.012 0.013 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
114 1 0.946 0.946 0.946 0.946 0.946 4.728
114 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
115 1 0.943 0.943 0.943 0.943 0.943 4.717
115 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
116 1 0.945 0.945 0.945 0.945 0.945 4.725
116 2 0.012 0.011 0.011 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
118 1 0.944 0.944 0.944 0.944 0.944 4.721
118 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
120 1 0.944 0.944 0.944 0.944 0.944 4.720
120 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
121 1 0.944 0.944 0.944 0.944 0.944 4.719
121 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
123 1 0.944 0.944 0.944 0.944 0.944 4.719
123 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
124 1 0.944 0.944 0.944 0.944 0.944 4.722
124 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
125 1 0.944 0.944 0.944 0.944 0.944 4.719
125 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
127 1 0.944 0.944 0.944 0.944 0.944 4.721
127 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
128 1 0.946 0.946 0.946 0.946 0.946 4.729
128 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
129 1 0.946 0.946 0.946 0.946 0.946 4.730
129 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
131 1 0.943 0.943 0.943 0.943 0.943 4.714
131 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
132 1 0.944 0.944 0.944 0.944 0.944 4.718
132 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
133 1 0.944 0.944 0.944 0.944 0.944 4.719
133 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
135 1 0.944 0.944 0.944 0.944 0.944 4.720
135 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
136 1 0.946 0.946 0.946 0.946 0.946 4.729
136 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
137 1 0.945 0.945 0.945 0.945 0.945 4.727
137 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
138 1 0.946 0.946 0.946 0.946 0.946 4.731
138 2 0.011 0.010 0.010 0.010 0.010 0.052
Total 0.957 0.957 0.957 0.957 0.957 4.783
140 1 0.944 0.944 0.944 0.944 0.944 4.720
140 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
142 1 0.944 0.944 0.944 0.944 0.944 4.721
142 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
143 1 0.946 0.946 0.946 0.946 0.946 4.730
143 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
144 1 0.944 0.944 0.944 0.944 0.944 4.719
144 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
145 1 0.946 0.946 0.946 0.946 0.946 4.728
145 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
147 1 0.944 0.944 0.944 0.944 0.944 4.720
147 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
150 1 0.943 0.943 0.943 0.943 0.943 4.715
150 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
151 1 0.944 0.944 0.944 0.944 0.944 4.720
151 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
152 1 0.943 0.943 0.943 0.943 0.943 4.717
152 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
154 1 0.944 0.944 0.944 0.944 0.944 4.719
154 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
157 1 0.944 0.944 0.944 0.944 0.944 4.719
157 2 0.013 0.013 0.013 0.013 0.013 0.064
Total 0.957 0.957 0.957 0.957 0.957 4.783
158 1 0.944 0.944 0.944 0.944 0.944 4.720
158 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
159 1 0.944 0.944 0.944 0.944 0.944 4.721
159 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
160 1 0.944 0.944 0.944 0.944 0.944 4.720
160 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
162 1 0.945 0.945 0.945 0.945 0.945 4.723
162 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
163 1 0.946 0.946 0.946 0.946 0.946 4.730
163 2 0.011 0.011 0.011 0.011 0.011 0.053
Total 0.957 0.957 0.957 0.957 0.957 4.783
164 1 0.946 0.946 0.946 0.946 0.946 4.728
164 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
166 1 0.943 0.943 0.943 0.943 0.943 4.717
166 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
167 1 0.944 0.944 0.944 0.944 0.944 4.721
167 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
168 1 0.944 0.944 0.944 0.944 0.944 4.718
168 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
170 1 0.944 0.944 0.944 0.944 0.944 4.722
170 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
171 1 0.945 0.945 0.945 0.945 0.945 4.723
171 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
172 1 0.945 0.945 0.945 0.945 0.945 4.725
172 2 0.012 0.012 0.012 0.012 0.012 0.058
Total 0.957 0.957 0.957 0.957 0.957 4.783
173 1 0.945 0.945 0.945 0.945 0.945 4.727
173 2 0.011 0.011 0.011 0.011 0.011 0.056
Total 0.957 0.957 0.957 0.957 0.957 4.783
175 1 0.945 0.945 0.945 0.945 0.945 4.723
175 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
178 1 0.944 0.944 0.944 0.944 0.944 4.720
178 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
181 1 0.943 0.943 0.943 0.943 0.943 4.716
181 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
183 1 0.944 0.944 0.944 0.944 0.944 4.720
183 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
184 1 0.946 0.946 0.946 0.946 0.945 4.728
184 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
185 1 0.943 0.943 0.943 0.943 0.943 4.715
185 2 0.014 0.014 0.014 0.014 0.014 0.068
Total 0.957 0.957 0.957 0.957 0.957 4.783
186 1 0.946 0.946 0.946 0.946 0.946 4.728
186 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
189 1 0.944 0.944 0.944 0.944 0.944 4.720
189 2 0.013 0.013 0.013 0.013 0.013 0.063
Total 0.957 0.957 0.957 0.957 0.957 4.783
190 1 0.945 0.945 0.945 0.945 0.945 4.723
190 2 0.012 0.012 0.012 0.012 0.012 0.060
Total 0.957 0.957 0.957 0.957 0.957 4.783
192 1 0.944 0.944 0.944 0.944 0.944 4.718
192 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
194 1 0.944 0.944 0.944 0.944 0.944 4.721
194 2 0.012 0.012 0.013 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
195 1 0.946 0.946 0.946 0.946 0.945 4.728
195 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
196 1 0.945 0.945 0.945 0.945 0.945 4.724
196 2 0.012 0.012 0.012 0.012 0.012 0.059
Total 0.957 0.957 0.957 0.957 0.957 4.783
198 1 0.944 0.944 0.944 0.944 0.944 4.722
198 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
199 1 0.946 0.946 0.946 0.946 0.946 4.728
199 2 0.011 0.011 0.011 0.011 0.011 0.055
Total 0.957 0.957 0.957 0.957 0.957 4.783
200 1 0.944 0.944 0.944 0.944 0.944 4.718
200 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
201 1 0.946 0.946 0.946 0.946 0.946 4.729
201 2 0.011 0.011 0.011 0.011 0.011 0.054
Total 0.957 0.957 0.957 0.957 0.957 4.783
203 1 0.944 0.944 0.944 0.944 0.944 4.722
203 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
206 1 0.943 0.943 0.943 0.943 0.943 4.714
206 2 0.014 0.014 0.014 0.014 0.014 0.069
Total 0.957 0.957 0.957 0.957 0.957 4.783
208 1 0.944 0.944 0.944 0.944 0.944 4.722
208 2 0.012 0.012 0.012 0.012 0.012 0.061
Total 0.957 0.957 0.957 0.957 0.957 4.783
209 1 0.943 0.943 0.943 0.943 0.943 4.717
209 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
210 1 0.944 0.944 0.944 0.944 0.944 4.721
210 2 0.012 0.012 0.012 0.012 0.012 0.062
Total 0.957 0.957 0.957 0.957 0.957 4.783
211 1 0.943 0.943 0.943 0.943 0.943 4.716
211 2 0.013 0.013 0.013 0.013 0.013 0.067
Total 0.957 0.957 0.957 0.957 0.957 4.783
212 1 0.944 0.944 0.944 0.944 0.944 4.718
212 2 0.013 0.013 0.013 0.013 0.013 0.065
Total 0.957 0.957 0.957 0.957 0.957 4.783
213 1 0.943 0.943 0.943 0.943 0.943 4.717
213 2 0.013 0.013 0.013 0.013 0.013 0.066
Total 0.957 0.957 0.957 0.957 0.957 4.783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -8065.322028735297863
-------- Informations at step = 48 ------------
Optimization Method = BFGS
Total Energy = -8065.3220287353
Real energy change = 0.0034244322
Predicted change in energy = -0.0020532977
Scaling factor = 0.6901230236
Step size = 0.0389479895
Trust radius = 0.1889726133
Decrease in energy = NO
Used time = 2049.793
Convergence check :
Max. step size = 0.0389479895
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0075067697
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0069142325
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0011802606
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 49
--------------------------
Spin 1
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Spin 2
Number of electrons: 1008
Number of occupied orbitals: 1008
Number of molecular orbitals: 1008
Number of orbital functions: 4536
Number of independent orbital functions: 4536
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
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
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