[CP2K-user] 2D PBC with non-orthogonal cell
Ondrej Krejci
gondoli... at gmail.com
Mon Jul 5 09:33:16 UTC 2021
I am trying to post the files here.
On Monday, 5 July 2021 at 12:30:12 UTC+3 Ondrej Krejci wrote:
> Dear CP2K users and developers,
>
> I am trying to calculate systems with only 2D periodic boundary
> conditions, because of necessity to apply electric field. As I've found out
> from attempts of my predecessors, one of the way how to do it, is to use
> "wavelet" poisson solver with periodic "XZ" conditions. Unfortunately, I've
> found out, that this seem to work only for orthogonal cells. When I am
> using the "wavelet" with non-orthogonal cells, I get completely non-sense
> geometries during optimisation. I attach a difference between standard
> periodic and wavelet run (input files, output file and output geometries).
> Please is there some way around it? - 2D periodic boundary conditions with
> non-orthogonal cell?
> If not - what kind of setup/keywords are available for running kind big
> systems (2000 atoms). I am trying to run the orthogonal cell at the moment,
> however it seems that with the similar setup I am limited to ~ 5000 cores
> and also restart with usage of wfn files crushes.
> Thank you very much for your answer!
> Kind regards,
> Ondrej
>
>
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DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2021-07-01 17:08:37.623
***** ** *** *** ** PROGRAM STARTED ON c2101.mahti.csc.fi
** **** ****** PROGRAM STARTED BY krejcion
***** ** ** ** ** PROGRAM PROCESS ID 24788
**** ** ******* ** PROGRAM STARTED IN /scratch/project_2003835/hBN_big_syst
em/Ir_111_nor
CP2K| version string: CP2K version 7.1
CP2K| source code revision number: git:e635599
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack xsmm
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Jul 3 12:44:12 EEST 2020
CP2K| Program compiled on mahti-login3.mahti.csc.fi
CP2K| Program compiled for linux-rhel7-zen2-gcc
CP2K| Data directory path /appl/spack/v014/install-tree/gcc-9.3.0/cp2k-7.1-s
CP2K| Input file name adapted.ini
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name 2x2x4_xzy_nor.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name run-Ir111
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type GEO_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 128
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name AMD EPYC 7H12 64-Core Processor
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 263437332 263437332 263437332 263437332
MEMORY| MemFree 241220056 241220056 241228372 241220667
MEMORY| Buffers 76 76 76 76
MEMORY| Cached 3691644 3691644 3691644 3691644
MEMORY| Slab 1490872 1490776 1490872 1490839
MEMORY| SReclaimable 300132 300132 300132 300132
MEMORY| MemLikelyFree 245211908 245211908 245220224 245212519
*** 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]: 692.294
CELL_TOP| Vector a [angstrom 5.472 0.000 0.000 |a| = 5.472
CELL_TOP| Vector b [angstrom 0.000 26.701 0.000 |b| = 26.701
CELL_TOP| Vector c [angstrom 2.736 0.000 4.739 |c| = 5.472
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 60.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: NO
CELL| Volume [angstrom^3]: 692.294
CELL| Vector a [angstrom]: 5.472 0.000 0.000 |a| = 5.472
CELL| Vector b [angstrom]: 0.000 26.701 0.000 |b| = 26.701
CELL| Vector c [angstrom]: 2.736 0.000 4.739 |c| = 5.472
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 60.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 692.294
CELL_REF| Vector a [angstrom 5.472 0.000 0.000 |a| = 5.472
CELL_REF| Vector b [angstrom 0.000 26.701 0.000 |b| = 26.701
CELL_REF| Vector c [angstrom 2.736 0.000 4.739 |c| = 5.472
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 60.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: NO
*** WARNING in cryssym.F:166 :: Symmetry library SPGLIB not available ***
*******************************************************************************
Kpoints
*******************************************************************************
BRILLOUIN| K-point scheme Monkhorst-Pack
BRILLOUIN| K-Point grid 4 1 5
BRILLOUIN| Accuracy in Symmetry determination 0.100000E-05
BRILLOUIN| K-Point point group symmetrization OFF
BRILLOUIN| Wavefunction type COMPLEX
BRILLOUIN| Use full k-point grid
BRILLOUIN| List of Kpoints [2 Pi/Bohr] 20
BRILLOUIN| Number Weight X Y Z
BRILLOUIN| 1 0.05000 -0.37500 0.00000 -0.40000
BRILLOUIN| 2 0.05000 -0.37500 0.00000 -0.20000
BRILLOUIN| 3 0.05000 -0.37500 0.00000 0.00000
BRILLOUIN| 4 0.05000 -0.37500 0.00000 0.20000
BRILLOUIN| 5 0.05000 -0.37500 0.00000 0.40000
BRILLOUIN| 6 0.05000 -0.12500 0.00000 -0.40000
BRILLOUIN| 7 0.05000 -0.12500 0.00000 -0.20000
BRILLOUIN| 8 0.05000 -0.12500 0.00000 0.00000
BRILLOUIN| 9 0.05000 -0.12500 0.00000 0.20000
BRILLOUIN| 10 0.05000 -0.12500 0.00000 0.40000
BRILLOUIN| 11 0.05000 0.12500 0.00000 -0.40000
BRILLOUIN| 12 0.05000 0.12500 0.00000 -0.20000
BRILLOUIN| 13 0.05000 0.12500 0.00000 0.00000
BRILLOUIN| 14 0.05000 0.12500 0.00000 0.20000
BRILLOUIN| 15 0.05000 0.12500 0.00000 0.40000
BRILLOUIN| 16 0.05000 0.37500 0.00000 -0.40000
BRILLOUIN| 17 0.05000 0.37500 0.00000 -0.20000
BRILLOUIN| 18 0.05000 0.37500 0.00000 0.00000
BRILLOUIN| 19 0.05000 0.37500 0.00000 0.20000
BRILLOUIN| 20 0.05000 0.37500 0.00000 0.40000
*******************************************************************************
*******************************************************************************
*******************************************************************************
** **
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2019) **
** **
*******************************************************************************
*** WARNING in qs_environment.F:1310 :: More added MOs requested than ***
*** available. The full set of unoccupied MOs will be used. ***
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
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 NN50
DFT| XC derivatives NN50_SMOOTH
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| LIBXC Vers. 4.3.4 (Marques, Oliveira, Burnus, CPC 183, 2272 (2012))
FUNCTIONAL| Revised Becke 86 with modified gradient correction (exchange):
FUNCTIONAL| [1] I. Hamada, Phys. Rev. B 89, 121103 (2014), doi: 10.1103/PhysRev
FUNCTIONAL| B.89.121103
FUNCTIONAL| [2] A. D. Becke, J. Chem. Phys. 84, 4524 (1986), doi: 10.1063/1.450
FUNCTIONAL| 025
FUNCTIONAL| [3] A. D. Becke, J. Chem. Phys. 85, 7184 (1986), doi: 10.1063/1.451
FUNCTIONAL| 353
FUNCTIONAL| {scale=1.000, spin-unpolarized}
FUNCTIONAL| VWN:
FUNCTIONAL| S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980) {
FUNCTIONAL| LDA version}
vdW POTENTIAL| Non-local Functional
vdW POTENTIAL| Implementation: G. Roman-Perez, J. Soler, PRL 103: 096102 (2009)
vdW POTENTIAL| T. Thonhauser et al, PRB 76: 125112 (2007)
vdW POTENTIAL| R. Sabatini et al, J.Phys:Condens Matter 24: 424209 (2012)
vdW POTENTIAL| Based on QE implementation by Brian Kolb, Timo Thonhauser (2009)
vdW POTENTIAL| LMKLL Functional: K. Lee et al, PRB 82: 081101 (2010)
vdW POTENTIAL| Carrying out vdW-DF run using the following parameters:
vdW POTENTIAL| Nqs = 20 Nr_points = 1024 r_max = 100.000
vdW POTENTIAL| q_mesh =
0.00001000 0.04494208 0.09755937 0.15916263
0.23128650 0.31572767 0.41458969 0.53033537
0.66584808 0.82450364 1.01025438 1.22772762
1.48234092 1.78043706 2.12944203 2.53805004
3.01644009 3.57652955 4.23227104 5.00000000
vdW POTENTIAL| Density cutoff for convolution [a.u.]: -1.0
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 5
QS| Density cutoff [a.u.]: 350.0
QS| Multi grid cutoff [a.u.]: 1) grid level 350.0
QS| 2) grid level 116.7
QS| 3) grid level 38.9
QS| 4) grid level 13.0
QS| 5) grid level 4.3
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 35.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: Ir Number of atoms: 16
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q17
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 31
Number of spherical basis functions: 26
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 3.382589 1.435390
2.784160 -0.474210
1.210223 -0.790667
0.538964 -0.119935
0.221745 -0.017623
0.076332 -0.009477
1 2 3s 3.382589 0.086853
2.784160 0.353037
1.210223 -0.579640
0.538964 -0.167675
0.221745 0.121385
0.076332 0.081668
1 3 4s 3.382589 -0.489840
2.784160 0.771087
1.210223 -0.213021
0.538964 0.795227
0.221745 -0.783729
0.076332 0.207584
1 4 3px 3.382589 3.684453
2.784160 -2.546188
1.210223 -1.177824
0.538964 -0.245410
0.221745 -0.005653
0.076332 -0.000033
1 4 3py 3.382589 3.684453
2.784160 -2.546188
1.210223 -1.177824
0.538964 -0.245410
0.221745 -0.005653
0.076332 -0.000033
1 4 3pz 3.382589 3.684453
2.784160 -2.546188
1.210223 -1.177824
0.538964 -0.245410
0.221745 -0.005653
0.076332 -0.000033
1 5 4px 3.382589 -1.220072
2.784160 1.114020
1.210223 -0.492129
0.538964 0.149092
0.221745 0.099141
0.076332 0.031538
1 5 4py 3.382589 -1.220072
2.784160 1.114020
1.210223 -0.492129
0.538964 0.149092
0.221745 0.099141
0.076332 0.031538
1 5 4pz 3.382589 -1.220072
2.784160 1.114020
1.210223 -0.492129
0.538964 0.149092
0.221745 0.099141
0.076332 0.031538
1 6 4dx2 3.382589 -0.539741
2.784160 0.934353
1.210223 0.821580
0.538964 0.233850
0.221745 0.037011
0.076332 0.001341
1 6 4dxy 3.382589 -0.934859
2.784160 1.618346
1.210223 1.423018
0.538964 0.405040
0.221745 0.064105
0.076332 0.002323
1 6 4dxz 3.382589 -0.934859
2.784160 1.618346
1.210223 1.423018
0.538964 0.405040
0.221745 0.064105
0.076332 0.002323
1 6 4dy2 3.382589 -0.539741
2.784160 0.934353
1.210223 0.821580
0.538964 0.233850
0.221745 0.037011
0.076332 0.001341
1 6 4dyz 3.382589 -0.934859
2.784160 1.618346
1.210223 1.423018
0.538964 0.405040
0.221745 0.064105
0.076332 0.002323
1 6 4dz2 3.382589 -0.539741
2.784160 0.934353
1.210223 0.821580
0.538964 0.233850
0.221745 0.037011
0.076332 0.001341
1 7 5dx2 3.382589 1.020522
2.784160 -1.175476
1.210223 -0.635229
0.538964 -0.074342
0.221745 -0.022891
0.076332 0.018822
1 7 5dxy 3.382589 1.767595
2.784160 -2.035984
1.210223 -1.100249
0.538964 -0.128764
0.221745 -0.039648
0.076332 0.032600
1 7 5dxz 3.382589 1.767595
2.784160 -2.035984
1.210223 -1.100249
0.538964 -0.128764
0.221745 -0.039648
0.076332 0.032600
1 7 5dy2 3.382589 1.020522
2.784160 -1.175476
1.210223 -0.635229
0.538964 -0.074342
0.221745 -0.022891
0.076332 0.018822
1 7 5dyz 3.382589 1.767595
2.784160 -2.035984
1.210223 -1.100249
0.538964 -0.128764
0.221745 -0.039648
0.076332 0.032600
1 7 5dz2 3.382589 1.020522
2.784160 -1.175476
1.210223 -0.635229
0.538964 -0.074342
0.221745 -0.022891
0.076332 0.018822
1 8 5fx3 3.382589 0.762972
2.784160 -0.312598
1.210223 -0.434205
0.538964 -0.201287
0.221745 -0.023293
0.076332 0.002442
1 8 5fx2y 3.382589 1.706058
2.784160 -0.698990
1.210223 -0.970912
0.538964 -0.450091
0.221745 -0.052084
0.076332 0.005461
1 8 5fx2z 3.382589 1.706058
2.784160 -0.698990
1.210223 -0.970912
0.538964 -0.450091
0.221745 -0.052084
0.076332 0.005461
1 8 5fxy2 3.382589 1.706058
2.784160 -0.698990
1.210223 -0.970912
0.538964 -0.450091
0.221745 -0.052084
0.076332 0.005461
1 8 5fxyz 3.382589 2.954979
2.784160 -1.210686
1.210223 -1.681668
0.538964 -0.779581
0.221745 -0.090212
0.076332 0.009460
1 8 5fxz2 3.382589 1.706058
2.784160 -0.698990
1.210223 -0.970912
0.538964 -0.450091
0.221745 -0.052084
0.076332 0.005461
1 8 5fy3 3.382589 0.762972
2.784160 -0.312598
1.210223 -0.434205
0.538964 -0.201287
0.221745 -0.023293
0.076332 0.002442
1 8 5fy2z 3.382589 1.706058
2.784160 -0.698990
1.210223 -0.970912
0.538964 -0.450091
0.221745 -0.052084
0.076332 0.005461
1 8 5fyz2 3.382589 1.706058
2.784160 -0.698990
1.210223 -0.970912
0.538964 -0.450091
0.221745 -0.052084
0.076332 0.005461
1 8 5fz3 3.382589 0.762972
2.784160 -0.312598
1.210223 -0.434205
0.538964 -0.201287
0.221745 -0.023293
0.076332 0.002442
GTH Potential information for GTH-PBE-q17
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: 1.922338
Electronic configuration (s p d ...): 4 6 7
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.510000 13.410806 -2.341948
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.387264 -2.516285 1.055190 4.675056
1.055190 6.241735 -12.070943
4.675056 -12.070943 9.581014
1 0.346083 -6.526151 7.353184
7.353184 -8.700405
2 0.378813 -0.855953 -1.175351
-1.175351 1.332723
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 16
- Shell sets: 16
- Shells: 128
- Primitive Cartesian functions: 96
- Cartesian basis functions: 496
- Spherical basis functions: 416
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 Ir 77 0.000000 10.000000 0.000000 17.00 192.2170
2 1 Ir 77 2.735796 10.000000 0.000000 17.00 192.2170
3 1 Ir 77 1.367898 10.000000 2.369269 17.00 192.2170
4 1 Ir 77 4.103694 10.000000 2.369269 17.00 192.2170
5 1 Ir 77 1.367898 12.233768 0.789756 17.00 192.2170
6 1 Ir 77 4.103694 12.233768 0.789756 17.00 192.2170
7 1 Ir 77 2.735796 12.233768 3.159025 17.00 192.2170
8 1 Ir 77 5.471592 12.233768 3.159025 17.00 192.2170
9 1 Ir 77 -0.000000 14.467536 1.579513 17.00 192.2170
10 1 Ir 77 2.735796 14.467536 1.579513 17.00 192.2170
11 1 Ir 77 1.367898 14.467536 3.948782 17.00 192.2170
12 1 Ir 77 4.103694 14.467536 3.948782 17.00 192.2170
13 1 Ir 77 0.000000 16.701305 0.000000 17.00 192.2170
14 1 Ir 77 2.735796 16.701305 0.000000 17.00 192.2170
15 1 Ir 77 1.367898 16.701305 2.369269 17.00 192.2170
16 1 Ir 77 4.103694 16.701305 2.369269 17.00 192.2170
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 500
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-09
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 280 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 128 processors
PW_GRID| Real space group dimensions 128 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 350.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -45 44 Points: 90
PW_GRID| Bounds 2 -216 215 Points: 432
PW_GRID| Bounds 3 -45 44 Points: 90
PW_GRID| Volume element (a.u.^3) 0.1335E-02 Volume (a.u.^3) 4671.8315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 27337.5 27360 27270
PW_GRID| G-Rays 303.8 304 303
PW_GRID| Real Space Points 27337.5 38880 0
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 128 processors
PW_GRID| Real space group dimensions 128 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 116.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -128 127 Points: 256
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.6258E-02 Volume (a.u.^3) 4671.8315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5832.0 6210 5400
PW_GRID| G-Rays 108.0 115 100
PW_GRID| Real Space Points 5832.0 13824 0
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 128 processors
PW_GRID| Real space group dimensions 128 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 38.9
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -15 14 Points: 30
PW_GRID| Bounds 2 -72 71 Points: 144
PW_GRID| Bounds 3 -15 14 Points: 30
PW_GRID| Volume element (a.u.^3) 0.3605E-01 Volume (a.u.^3) 4671.8315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1012.5 1200 810
PW_GRID| G-Rays 33.8 40 27
PW_GRID| Real Space Points 1012.5 4320 0
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 128 processors
PW_GRID| Real space group dimensions 128 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 13.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -9 8 Points: 18
PW_GRID| Bounds 2 -40 40 Points: 81
PW_GRID| Bounds 3 -9 8 Points: 18
PW_GRID| Volume element (a.u.^3) 0.1780 Volume (a.u.^3) 4671.8315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 205.0 288 108
PW_GRID| G-Rays 11.4 16 6
PW_GRID| Real Space Points 205.0 1458 0
PW_GRID| Information for grid number 5
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 128 processors
PW_GRID| Real space group dimensions 128 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 4.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -4 4 Points: 9
PW_GRID| Bounds 2 -24 23 Points: 48
PW_GRID| Bounds 3 -4 4 Points: 9
PW_GRID| Volume element (a.u.^3) 1.202 Volume (a.u.^3) 4671.8315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 30.4 72 0
PW_GRID| G-Rays 3.4 8 0
PW_GRID| Real Space Points 30.4 432 0
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -45 44 Points: 90
RS_GRID| Bounds 2 -216 215 Points: 432
RS_GRID| Bounds 3 -45 44 Points: 90
RS_GRID| Real space distribution over 128 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 53
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 109.4 110 109
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -128 127 Points: 256
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space distribution over 128 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 45
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -15 14 Points: 30
RS_GRID| Bounds 2 -72 71 Points: 144
RS_GRID| Bounds 3 -15 14 Points: 30
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -9 8 Points: 18
RS_GRID| Bounds 2 -40 40 Points: 81
RS_GRID| Bounds 3 -9 8 Points: 18
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -4 4 Points: 9
RS_GRID| Bounds 2 -24 23 Points: 48
RS_GRID| Bounds 3 -4 4 Points: 9
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
KPOINTS| Number of kpoint groups 4
KPOINTS| Size of each kpoint group 32
KPOINTS| Number of kpoints per group 5
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:280 :: User requested to restart the ***
*** wavefunction from the file named: ***
*** run-hBN_Ir111-12-on-11-origin_stacking_none-RESTART.wfn. This file ***
*** does not exist. Please check the existence of the file or change ***
*** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation ***
*** continues using ATOMIC GUESS. ***
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Ir
Electronic structure
Total number of core electrons 60.00
Total number of valence electrons 17.00
Total number of electrons 77.00
Multiplicity not specified
S [ 2.00 2.00 2.00 2.00] 2.00 2.00
P [ 6.00 6.00 6.00] 6.00
D [ 10.00 10.00] 7.00
F [ 14.00]
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.939577E-01 -104.857217944989
2 0.115241 -104.860356983224
3 0.753673E-02 -104.863233536181
4 0.231094E-03 -104.863247124876
5 0.122493E-05 -104.863247137048
6 0.612476E-06 -104.863247137048
Energy components [Hartree] Total Energy :: -104.863247137048
Band Energy :: -21.534678797955
Kinetic Energy :: 32.824644711529
Potential Energy :: -137.687891848577
Virial (-V/T) :: 4.194649875379
Core Energy :: -181.253129295762
XC Energy :: -10.091749613304
Coulomb Energy :: 86.481631772019
Total Pseudopotential Energy :: -214.172733234681
Local Pseudopotential Energy :: -204.225399128113
Nonlocal Pseudopotential Energy :: -9.947334106568
Confinement :: 0.949592273893
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -3.573104 -97.229096
2 0 2.000 -0.219614 -5.976001
1 1 6.000 -2.033734 -55.340723
1 2 7.000 -0.249548 -6.790554
Total Electron Density at R=0: 0.022320
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
272 272.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.20E+00 1.7 1.17346079 -1694.5015688653 -1.69E+03
2 Broy./Diag. 0.20E+00 1.6 0.03711842 -1691.9325210400 2.57E+00
3 Broy./Diag. 0.20E+00 1.7 0.01924343 -1690.7164110179 1.22E+00
4 Broy./Diag. 0.20E+00 1.6 0.02213845 -1688.7398276785 1.98E+00
5 Broy./Diag. 0.20E+00 1.6 0.00453404 -1687.7896349432 9.50E-01
6 Broy./Diag. 0.20E+00 1.6 0.00308573 -1687.7844130838 5.22E-03
7 Broy./Diag. 0.20E+00 1.6 0.00177500 -1687.8830264144 -9.86E-02
8 Broy./Diag. 0.20E+00 1.6 0.00196053 -1687.8699942105 1.30E-02
9 Broy./Diag. 0.20E+00 1.6 0.00108609 -1687.8719862324 -1.99E-03
10 Broy./Diag. 0.20E+00 1.6 0.00089066 -1687.8734996497 -1.51E-03
11 Broy./Diag. 0.20E+00 1.6 0.00108104 -1687.8891731070 -1.57E-02
12 Broy./Diag. 0.20E+00 1.6 0.00061762 -1687.8945885534 -5.42E-03
13 Broy./Diag. 0.20E+00 1.6 0.00031911 -1687.8968047721 -2.22E-03
14 Broy./Diag. 0.20E+00 1.6 0.00014030 -1687.8999152463 -3.11E-03
15 Broy./Diag. 0.20E+00 1.6 0.00009443 -1687.9002249520 -3.10E-04
16 Broy./Diag. 0.20E+00 1.6 0.00003548 -1687.8988387498 1.39E-03
17 Broy./Diag. 0.20E+00 1.6 0.00007434 -1687.8998478700 -1.01E-03
18 Broy./Diag. 0.20E+00 1.6 0.00001900 -1687.9028056276 -2.96E-03
19 Broy./Diag. 0.20E+00 1.6 0.00007356 -1687.9031733125 -3.68E-04
20 Broy./Diag. 0.20E+00 1.6 0.00010755 -1687.9001510028 3.02E-03
21 Broy./Diag. 0.20E+00 1.6 0.00006571 -1687.9018390722 -1.69E-03
22 Broy./Diag. 0.20E+00 1.6 0.00005929 -1687.9006721185 1.17E-03
23 Broy./Diag. 0.20E+00 1.6 0.00005466 -1687.9007192541 -4.71E-05
24 Broy./Diag. 0.20E+00 1.6 0.00002530 -1687.9023454191 -1.63E-03
25 Broy./Diag. 0.20E+00 1.6 0.00000954 -1687.9025681204 -2.23E-04
26 Broy./Diag. 0.20E+00 1.6 0.00000535 -1687.9027261479 -1.58E-04
27 Broy./Diag. 0.20E+00 1.6 0.00000213 -1687.9024375686 2.89E-04
28 Broy./Diag. 0.20E+00 1.7 0.00000306 -1687.9022673869 1.70E-04
29 Broy./Diag. 0.20E+00 1.6 0.00000097 -1687.9021182517 1.49E-04
30 Broy./Diag. 0.20E+00 1.6 0.00000099 -1687.9021058875 1.24E-05
31 Broy./Diag. 0.20E+00 1.6 0.00000174 -1687.9022003990 -9.45E-05
32 Broy./Diag. 0.20E+00 1.6 0.00000119 -1687.9023090548 -1.09E-04
33 Broy./Diag. 0.20E+00 1.6 0.00000155 -1687.9023256192 -1.66E-05
34 Broy./Diag. 0.20E+00 1.6 0.00000082 -1687.9022752843 5.03E-05
35 Broy./Diag. 0.20E+00 1.6 0.00000015 -1687.9022395310 3.58E-05
36 Broy./Diag. 0.20E+00 1.6 0.00000025 -1687.9022172690 2.23E-05
37 Broy./Diag. 0.20E+00 1.6 0.00000025 -1687.9022125856 4.68E-06
38 Broy./Diag. 0.20E+00 1.6 0.00000014 -1687.9022123183 2.67E-07
39 Broy./Diag. 0.20E+00 1.6 0.00000021 -1687.9022237401 -1.14E-05
40 Broy./Diag. 0.20E+00 1.6 0.00000017 -1687.9022314161 -7.68E-06
41 Broy./Diag. 0.20E+00 1.6 0.00000013 -1687.9022324420 -1.03E-06
42 Broy./Diag. 0.20E+00 1.6 0.00000007 -1687.9022281273 4.31E-06
43 Broy./Diag. 0.20E+00 1.6 0.00000005 -1687.9022260260 2.10E-06
44 Broy./Diag. 0.20E+00 1.6 0.00000010 -1687.9022257766 2.49E-07
45 Broy./Diag. 0.20E+00 1.6 0.00000007 -1687.9022238052 1.97E-06
46 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9022224877 1.32E-06
47 Broy./Diag. 0.20E+00 1.7 0.00000005 -1687.9022224094 7.83E-08
48 Broy./Diag. 0.20E+00 1.6 5.3396E-09 -1687.9022229187 -5.09E-07
49 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9022227543 1.64E-07
50 Broy./Diag. 0.20E+00 1.6 3.5740E-09 -1687.9022227782 -2.39E-08
51 Broy./Diag. 0.20E+00 1.6 6.7084E-09 -1687.9022231569 -3.79E-07
52 Broy./Diag. 0.20E+00 1.6 3.6019E-09 -1687.9022233714 -2.14E-07
53 Broy./Diag. 0.20E+00 1.6 6.3244E-09 -1687.9022231808 1.91E-07
54 Broy./Diag. 0.20E+00 1.6 4.8228E-09 -1687.9022228583 3.23E-07
55 Broy./Diag. 0.20E+00 1.6 4.5259E-09 -1687.9022227091 1.49E-07
56 Broy./Diag. 0.20E+00 1.6 5.1205E-09 -1687.9022226780 3.10E-08
57 Broy./Diag. 0.20E+00 1.6 3.2519E-09 -1687.9022226886 -1.05E-08
58 Broy./Diag. 0.20E+00 1.6 2.0010E-09 -1687.9022227287 -4.01E-08
59 Broy./Diag. 0.20E+00 1.6 7.3798E-10 -1687.9022227457 -1.71E-08
*** SCF run converged in 59 steps ***
Electronic density on regular grids: -271.9999999957 0.0000000043
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000146
Total charge density g-space grids: -0.0000000146
Overlap energy of the core charge distribution: 0.00000000357369
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 563.82037332348136
Hartree energy: 475.76544082210694
Exchange-correlation energy: -171.07843938850283
Dispersion energy: 1.25124051098587
Electronic entropic energy: -0.00139260088343
Fermi energy: 0.07094076857743
Total energy: -1687.90222274573375
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.015088 -0.015088
2 Ir 1 17.015088 -0.015088
3 Ir 1 17.015088 -0.015088
4 Ir 1 17.015088 -0.015088
5 Ir 1 16.984912 0.015088
6 Ir 1 16.984912 0.015088
7 Ir 1 16.984912 0.015088
8 Ir 1 16.984912 0.015088
9 Ir 1 16.984912 0.015088
10 Ir 1 16.984912 0.015088
11 Ir 1 16.984912 0.015088
12 Ir 1 16.984912 0.015088
13 Ir 1 17.015088 -0.015088
14 Ir 1 17.015088 -0.015088
15 Ir 1 17.015088 -0.015088
16 Ir 1 17.015088 -0.015088
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.022 -0.022
2 Ir 1 17.000 17.022 -0.022
3 Ir 1 17.000 17.022 -0.022
4 Ir 1 17.000 17.022 -0.022
5 Ir 1 17.000 16.978 0.022
6 Ir 1 17.000 16.978 0.022
7 Ir 1 17.000 16.978 0.022
8 Ir 1 17.000 16.978 0.022
9 Ir 1 17.000 16.978 0.022
10 Ir 1 17.000 16.978 0.022
11 Ir 1 17.000 16.978 0.022
12 Ir 1 17.000 16.978 0.022
13 Ir 1 17.000 17.022 -0.022
14 Ir 1 17.000 17.022 -0.022
15 Ir 1 17.000 17.022 -0.022
16 Ir 1 17.000 17.022 -0.022
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1687.902222723492741
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -1687.9022227235
Used time = 98.429
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 1.44115421 -1687.6065599797 -1.69E+03
2 Broy./Diag. 0.20E+00 1.6 1.53839110 -1671.7522003781 1.59E+01
3 Broy./Diag. 0.20E+00 1.6 0.38696583 -1677.5986859799 -5.85E+00
4 Broy./Diag. 0.20E+00 1.6 0.75165433 -1679.7297548902 -2.13E+00
5 Broy./Diag. 0.20E+00 1.7 0.51903234 -1679.8583004995 -1.29E-01
6 Broy./Diag. 0.20E+00 1.6 0.22420054 -1681.7771876268 -1.92E+00
7 Broy./Diag. 0.20E+00 1.6 0.14225017 -1683.1159314245 -1.34E+00
8 Broy./Diag. 0.20E+00 1.6 0.05646649 -1684.5413056132 -1.43E+00
9 Broy./Diag. 0.20E+00 1.6 0.03315842 -1685.0683810228 -5.27E-01
10 Broy./Diag. 0.20E+00 1.6 0.08940372 -1685.3338119879 -2.65E-01
11 Broy./Diag. 0.20E+00 1.6 0.04519197 -1686.2503725982 -9.17E-01
12 Broy./Diag. 0.20E+00 1.6 0.03052149 -1686.6442022071 -3.94E-01
13 Broy./Diag. 0.20E+00 1.6 0.02906044 -1687.5092433107 -8.65E-01
14 Broy./Diag. 0.20E+00 1.6 0.02381653 -1687.3526462689 1.57E-01
15 Broy./Diag. 0.20E+00 1.6 0.01657988 -1687.9178098803 -5.65E-01
16 Broy./Diag. 0.20E+00 1.6 0.01046001 -1688.0391840315 -1.21E-01
17 Broy./Diag. 0.20E+00 1.6 0.00575318 -1688.2350419152 -1.96E-01
18 Broy./Diag. 0.20E+00 1.6 0.00897666 -1688.0799018586 1.55E-01
19 Broy./Diag. 0.20E+00 1.6 0.00560328 -1687.8805212862 1.99E-01
20 Broy./Diag. 0.20E+00 1.6 0.00293998 -1687.8515024587 2.90E-02
21 Broy./Diag. 0.20E+00 1.6 0.00694462 -1687.9505245359 -9.90E-02
22 Broy./Diag. 0.20E+00 1.6 0.00509913 -1687.9520074171 -1.48E-03
23 Broy./Diag. 0.20E+00 1.6 0.00291721 -1688.0271852337 -7.52E-02
24 Broy./Diag. 0.20E+00 1.6 0.00247584 -1687.9676850313 5.95E-02
25 Broy./Diag. 0.20E+00 1.6 0.00210120 -1687.9284276813 3.93E-02
26 Broy./Diag. 0.20E+00 1.6 0.00085912 -1687.8901542981 3.83E-02
27 Broy./Diag. 0.20E+00 1.6 0.00107749 -1687.8929527889 -2.80E-03
28 Broy./Diag. 0.20E+00 1.6 0.00078459 -1687.9106721727 -1.77E-02
29 Broy./Diag. 0.20E+00 1.6 0.00041055 -1687.9207468164 -1.01E-02
30 Broy./Diag. 0.20E+00 1.6 0.00041016 -1687.9172762969 3.47E-03
31 Broy./Diag. 0.20E+00 1.6 0.00023511 -1687.9102779978 7.00E-03
32 Broy./Diag. 0.20E+00 1.6 0.00022377 -1687.9086281797 1.65E-03
33 Broy./Diag. 0.20E+00 1.6 0.00021438 -1687.9086473377 -1.92E-05
34 Broy./Diag. 0.20E+00 1.6 0.00011000 -1687.9104684363 -1.82E-03
35 Broy./Diag. 0.20E+00 1.6 0.00013942 -1687.9130015311 -2.53E-03
36 Broy./Diag. 0.20E+00 1.6 0.00012689 -1687.9141100989 -1.11E-03
37 Broy./Diag. 0.20E+00 1.6 0.00007861 -1687.9128291843 1.28E-03
38 Broy./Diag. 0.20E+00 1.6 0.00004608 -1687.9099180776 2.91E-03
39 Broy./Diag. 0.20E+00 1.6 0.00003029 -1687.9083765694 1.54E-03
40 Broy./Diag. 0.20E+00 1.6 0.00002537 -1687.9082007320 1.76E-04
41 Broy./Diag. 0.20E+00 1.6 0.00001374 -1687.9087849362 -5.84E-04
42 Broy./Diag. 0.20E+00 1.7 0.00000919 -1687.9090095239 -2.25E-04
43 Broy./Diag. 0.20E+00 1.6 0.00000505 -1687.9092346429 -2.25E-04
44 Broy./Diag. 0.20E+00 1.6 0.00000421 -1687.9092642501 -2.96E-05
45 Broy./Diag. 0.20E+00 1.6 0.00000253 -1687.9092419430 2.23E-05
46 Broy./Diag. 0.20E+00 1.6 0.00000269 -1687.9091664999 7.54E-05
47 Broy./Diag. 0.20E+00 1.6 0.00000237 -1687.9091343737 3.21E-05
48 Broy./Diag. 0.20E+00 1.6 0.00000180 -1687.9091448112 -1.04E-05
49 Broy./Diag. 0.20E+00 1.6 0.00000116 -1687.9091701358 -2.53E-05
50 Broy./Diag. 0.20E+00 1.6 0.00000110 -1687.9091842338 -1.41E-05
51 Broy./Diag. 0.20E+00 1.6 0.00000068 -1687.9092035790 -1.93E-05
52 Broy./Diag. 0.20E+00 1.6 0.00000042 -1687.9092025768 1.00E-06
53 Broy./Diag. 0.20E+00 1.6 0.00000055 -1687.9091951098 7.47E-06
54 Broy./Diag. 0.20E+00 1.6 0.00000032 -1687.9091872091 7.90E-06
55 Broy./Diag. 0.20E+00 1.6 0.00000034 -1687.9091833263 3.88E-06
56 Broy./Diag. 0.20E+00 1.6 0.00000034 -1687.9091880219 -4.70E-06
57 Broy./Diag. 0.20E+00 1.6 0.00000043 -1687.9091957722 -7.75E-06
58 Broy./Diag. 0.20E+00 1.6 0.00000022 -1687.9092018039 -6.03E-06
59 Broy./Diag. 0.20E+00 1.6 0.00000012 -1687.9091996429 2.16E-06
60 Broy./Diag. 0.20E+00 1.6 0.00000007 -1687.9091936606 5.98E-06
61 Broy./Diag. 0.20E+00 1.6 0.00000007 -1687.9091895720 4.09E-06
62 Broy./Diag. 0.20E+00 1.6 0.00000010 -1687.9091883274 1.24E-06
63 Broy./Diag. 0.20E+00 1.6 0.00000005 -1687.9091903744 -2.05E-06
64 Broy./Diag. 0.20E+00 1.6 0.00000003 -1687.9091926010 -2.23E-06
65 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9091925287 7.23E-08
66 Broy./Diag. 0.20E+00 1.6 0.00000007 -1687.9091914589 1.07E-06
67 Broy./Diag. 0.20E+00 1.6 0.00000006 -1687.9091909384 5.20E-07
68 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9091908446 9.38E-08
69 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9091910713 -2.27E-07
70 Broy./Diag. 0.20E+00 1.6 0.00000001 -1687.9091914090 -3.38E-07
71 Broy./Diag. 0.20E+00 1.6 0.00000001 -1687.9091915720 -1.63E-07
72 Broy./Diag. 0.20E+00 1.6 5.9872E-09 -1687.9091915148 5.73E-08
73 Broy./Diag. 0.20E+00 1.6 2.1404E-09 -1687.9091915189 -4.08E-09
74 Broy./Diag. 0.20E+00 1.6 3.1468E-09 -1687.9091916076 -8.87E-08
75 Broy./Diag. 0.20E+00 1.6 3.1042E-09 -1687.9091915912 1.64E-08
76 Broy./Diag. 0.20E+00 1.6 3.3472E-09 -1687.9091915267 6.45E-08
77 Broy./Diag. 0.20E+00 1.6 6.1186E-09 -1687.9091915019 2.49E-08
78 Broy./Diag. 0.20E+00 1.6 2.9179E-09 -1687.9091915148 -1.30E-08
79 Broy./Diag. 0.20E+00 1.7 3.0825E-09 -1687.9091915402 -2.54E-08
80 Broy./Diag. 0.20E+00 1.6 1.6449E-09 -1687.9091915731 -3.28E-08
81 Broy./Diag. 0.20E+00 1.6 1.7054E-09 -1687.9091915904 -1.73E-08
82 Broy./Diag. 0.20E+00 1.6 3.4833E-09 -1687.9091915944 -4.01E-09
83 Broy./Diag. 0.20E+00 1.6 2.3092E-09 -1687.9091915976 -3.21E-09
84 Broy./Diag. 0.20E+00 1.6 1.8063E-09 -1687.9091915897 7.84E-09
85 Broy./Diag. 0.20E+00 1.6 8.0391E-10 -1687.9091915786 1.11E-08
*** SCF run converged in 85 steps ***
Electronic density on regular grids: -271.9999999970 0.0000000030
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000158
Total charge density g-space grids: -0.0000000158
Overlap energy of the core charge distribution: 0.00000000509385
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 564.26277820087910
Hartree energy: 475.46928653993842
Exchange-correlation energy: -171.22443397926421
Dispersion energy: 1.24377953753494
Electronic entropic energy: -0.00115646630044
Fermi energy: 0.07196007165236
Total energy: -1687.90919157861413
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.016499 -0.016499
2 Ir 1 17.016499 -0.016499
3 Ir 1 17.016499 -0.016499
4 Ir 1 17.016499 -0.016499
5 Ir 1 16.983500 0.016500
6 Ir 1 16.983501 0.016499
7 Ir 1 16.983501 0.016499
8 Ir 1 16.983501 0.016499
9 Ir 1 16.983501 0.016499
10 Ir 1 16.983501 0.016499
11 Ir 1 16.983501 0.016499
12 Ir 1 16.983501 0.016499
13 Ir 1 17.016499 -0.016499
14 Ir 1 17.016499 -0.016499
15 Ir 1 17.016499 -0.016499
16 Ir 1 17.016499 -0.016499
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.022 -0.022
2 Ir 1 17.000 17.022 -0.022
3 Ir 1 17.000 17.022 -0.022
4 Ir 1 17.000 17.022 -0.022
5 Ir 1 17.000 16.978 0.022
6 Ir 1 17.000 16.978 0.022
7 Ir 1 17.000 16.978 0.022
8 Ir 1 17.000 16.978 0.022
9 Ir 1 17.000 16.978 0.022
10 Ir 1 17.000 16.978 0.022
11 Ir 1 17.000 16.978 0.022
12 Ir 1 17.000 16.978 0.022
13 Ir 1 17.000 17.022 -0.022
14 Ir 1 17.000 17.022 -0.022
15 Ir 1 17.000 17.022 -0.022
16 Ir 1 17.000 17.022 -0.022
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1687.909191569164932
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -1687.9091915692
Real energy change = -0.0069688457
Predicted change in energy = -0.0058459731
Scaling factor = 0.0000000000
Step size = 0.1151145597
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 139.938
Convergence check :
Max. step size = 0.1151145597
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0473102538
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0037536691
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0016718923
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.39885388 -1688.3952890318 -1.69E+03
2 Broy./Diag. 0.20E+00 1.6 0.24503695 -1677.7948954477 1.06E+01
3 Broy./Diag. 0.20E+00 1.6 0.12756910 -1679.5320040612 -1.74E+00
4 Broy./Diag. 0.20E+00 1.6 0.06579998 -1681.3334077623 -1.80E+00
5 Broy./Diag. 0.20E+00 1.6 0.06276589 -1683.0973234383 -1.76E+00
6 Broy./Diag. 0.20E+00 1.6 0.02593833 -1684.7215699448 -1.62E+00
7 Broy./Diag. 0.20E+00 1.6 0.04091723 -1684.7952552851 -7.37E-02
8 Broy./Diag. 0.20E+00 1.6 0.03062657 -1685.7473664931 -9.52E-01
9 Broy./Diag. 0.20E+00 1.6 0.02170590 -1686.3826548841 -6.35E-01
10 Broy./Diag. 0.20E+00 1.6 0.03272303 -1687.1192574500 -7.37E-01
11 Broy./Diag. 0.20E+00 1.6 0.04060167 -1687.5653657148 -4.46E-01
12 Broy./Diag. 0.20E+00 1.6 0.02603271 -1687.7529279756 -1.88E-01
13 Broy./Diag. 0.20E+00 1.6 0.00976433 -1688.1372266125 -3.84E-01
14 Broy./Diag. 0.20E+00 1.6 0.01189857 -1687.9993769199 1.38E-01
15 Broy./Diag. 0.20E+00 1.6 0.00339245 -1688.1634015370 -1.64E-01
16 Broy./Diag. 0.20E+00 1.6 0.00455808 -1688.1320967569 3.13E-02
17 Broy./Diag. 0.20E+00 1.6 0.01131042 -1688.0184837566 1.14E-01
18 Broy./Diag. 0.20E+00 1.6 0.00375744 -1687.7662706131 2.52E-01
19 Broy./Diag. 0.20E+00 1.6 0.00661997 -1687.9066891087 -1.40E-01
20 Broy./Diag. 0.20E+00 1.6 0.00223539 -1687.8983873453 8.30E-03
21 Broy./Diag. 0.20E+00 1.6 0.00240120 -1687.9717009002 -7.33E-02
22 Broy./Diag. 0.20E+00 1.6 0.00139935 -1688.0006938709 -2.90E-02
23 Broy./Diag. 0.20E+00 1.6 0.00240491 -1687.9362818999 6.44E-02
24 Broy./Diag. 0.20E+00 1.6 0.00137087 -1687.8913070011 4.50E-02
25 Broy./Diag. 0.20E+00 1.6 0.00045051 -1687.8774678977 1.38E-02
26 Broy./Diag. 0.20E+00 1.6 0.00029420 -1687.9025040965 -2.50E-02
27 Broy./Diag. 0.20E+00 1.6 0.00072600 -1687.9245328184 -2.20E-02
28 Broy./Diag. 0.20E+00 1.6 0.00021021 -1687.9274004510 -2.87E-03
29 Broy./Diag. 0.20E+00 1.6 0.00026646 -1687.9194284226 7.97E-03
30 Broy./Diag. 0.20E+00 1.7 0.00016556 -1687.9130646541 6.36E-03
31 Broy./Diag. 0.20E+00 1.6 0.00019055 -1687.9096993150 3.37E-03
32 Broy./Diag. 0.20E+00 1.6 0.00021809 -1687.9096095549 8.98E-05
33 Broy./Diag. 0.20E+00 1.6 0.00014510 -1687.9076175673 1.99E-03
34 Broy./Diag. 0.20E+00 1.6 0.00014101 -1687.9081091203 -4.92E-04
35 Broy./Diag. 0.20E+00 1.6 0.00007584 -1687.9092039062 -1.09E-03
36 Broy./Diag. 0.20E+00 1.6 0.00002557 -1687.9102528759 -1.05E-03
37 Broy./Diag. 0.20E+00 1.6 0.00003128 -1687.9098933393 3.60E-04
38 Broy./Diag. 0.20E+00 1.6 0.00001668 -1687.9097990048 9.43E-05
39 Broy./Diag. 0.20E+00 1.6 0.00002359 -1687.9095951851 2.04E-04
40 Broy./Diag. 0.20E+00 1.6 0.00001347 -1687.9094859159 1.09E-04
41 Broy./Diag. 0.20E+00 1.6 0.00000590 -1687.9094962446 -1.03E-05
42 Broy./Diag. 0.20E+00 1.6 0.00000551 -1687.9095723063 -7.61E-05
43 Broy./Diag. 0.20E+00 1.6 0.00000492 -1687.9096290950 -5.68E-05
44 Broy./Diag. 0.20E+00 1.6 0.00001103 -1687.9096989739 -6.99E-05
45 Broy./Diag. 0.20E+00 1.6 0.00001098 -1687.9097687454 -6.98E-05
46 Broy./Diag. 0.20E+00 1.6 0.00000172 -1687.9098625478 -9.38E-05
47 Broy./Diag. 0.20E+00 1.6 0.00000153 -1687.9098444738 1.81E-05
48 Broy./Diag. 0.20E+00 1.6 0.00000167 -1687.9097712634 7.32E-05
49 Broy./Diag. 0.20E+00 1.6 0.00000057 -1687.9097142295 5.70E-05
50 Broy./Diag. 0.20E+00 1.6 0.00000080 -1687.9097432576 -2.90E-05
51 Broy./Diag. 0.20E+00 1.6 0.00000044 -1687.9097833449 -4.01E-05
52 Broy./Diag. 0.20E+00 1.6 0.00000049 -1687.9097808256 2.52E-06
53 Broy./Diag. 0.20E+00 1.6 0.00000029 -1687.9097743825 6.44E-06
54 Broy./Diag. 0.20E+00 1.6 0.00000049 -1687.9097669715 7.41E-06
55 Broy./Diag. 0.20E+00 1.6 0.00000041 -1687.9097684548 -1.48E-06
56 Broy./Diag. 0.20E+00 1.6 0.00000027 -1687.9097663138 2.14E-06
57 Broy./Diag. 0.20E+00 1.6 0.00000014 -1687.9097650265 1.29E-06
58 Broy./Diag. 0.20E+00 1.6 0.00000004 -1687.9097650902 -6.37E-08
59 Broy./Diag. 0.20E+00 1.6 0.00000005 -1687.9097673700 -2.28E-06
60 Broy./Diag. 0.20E+00 1.6 0.00000003 -1687.9097683494 -9.79E-07
61 Broy./Diag. 0.20E+00 1.6 0.00000006 -1687.9097673279 1.02E-06
62 Broy./Diag. 0.20E+00 1.6 0.00000004 -1687.9097659071 1.42E-06
63 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097656847 2.22E-07
64 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097657942 -1.09E-07
65 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097657783 1.59E-08
66 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097658910 -1.13E-07
67 Broy./Diag. 0.20E+00 1.6 0.00000003 -1687.9097657265 1.64E-07
68 Broy./Diag. 0.20E+00 1.6 0.00000001 -1687.9097652717 4.55E-07
69 Broy./Diag. 0.20E+00 1.6 7.4483E-09 -1687.9097651590 1.13E-07
70 Broy./Diag. 0.20E+00 1.6 9.4439E-09 -1687.9097653695 -2.10E-07
71 Broy./Diag. 0.20E+00 1.6 3.8759E-09 -1687.9097657776 -4.08E-07
72 Broy./Diag. 0.20E+00 1.6 4.2796E-09 -1687.9097657602 1.75E-08
73 Broy./Diag. 0.20E+00 1.6 3.0158E-09 -1687.9097656172 1.43E-07
74 Broy./Diag. 0.20E+00 1.6 1.2183E-09 -1687.9097655788 3.84E-08
75 Broy./Diag. 0.20E+00 1.6 2.9773E-09 -1687.9097656512 -7.24E-08
76 Broy./Diag. 0.20E+00 1.6 3.3229E-09 -1687.9097657199 -6.86E-08
77 Broy./Diag. 0.20E+00 1.6 2.3766E-09 -1687.9097657502 -3.04E-08
78 Broy./Diag. 0.20E+00 1.6 2.2727E-09 -1687.9097657554 -5.18E-09
79 Broy./Diag. 0.20E+00 1.6 1.7273E-09 -1687.9097657438 1.16E-08
80 Broy./Diag. 0.20E+00 1.6 1.2921E-09 -1687.9097657276 1.62E-08
81 Broy./Diag. 0.20E+00 1.6 1.9763E-09 -1687.9097657125 1.52E-08
82 Broy./Diag. 0.20E+00 1.6 1.7504E-09 -1687.9097657011 1.14E-08
83 Broy./Diag. 0.20E+00 1.6 2.5693E-09 -1687.9097656993 1.73E-09
84 Broy./Diag. 0.20E+00 1.6 3.2926E-10 -1687.9097656970 2.32E-09
*** SCF run converged in 84 steps ***
Electronic density on regular grids: -271.9999999961 0.0000000039
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000149
Total charge density g-space grids: -0.0000000149
Overlap energy of the core charge distribution: 0.00000000561040
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 564.41310042402711
Hartree energy: 475.36942886889017
Exchange-correlation energy: -171.27316033502416
Dispersion energy: 1.24145870384605
Electronic entropic energy: -0.00114794788344
Fermi energy: 0.07224331580675
Total energy: -1687.90976569702912
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.018790 -0.018790
2 Ir 1 17.018790 -0.018790
3 Ir 1 17.018790 -0.018790
4 Ir 1 17.018790 -0.018790
5 Ir 1 16.981211 0.018789
6 Ir 1 16.981211 0.018789
7 Ir 1 16.981210 0.018790
8 Ir 1 16.981210 0.018790
9 Ir 1 16.981210 0.018790
10 Ir 1 16.981210 0.018790
11 Ir 1 16.981211 0.018789
12 Ir 1 16.981210 0.018790
13 Ir 1 17.018790 -0.018790
14 Ir 1 17.018790 -0.018790
15 Ir 1 17.018790 -0.018790
16 Ir 1 17.018789 -0.018789
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.023 -0.023
2 Ir 1 17.000 17.023 -0.023
3 Ir 1 17.000 17.023 -0.023
4 Ir 1 17.000 17.023 -0.023
5 Ir 1 17.000 16.977 0.023
6 Ir 1 17.000 16.977 0.023
7 Ir 1 17.000 16.977 0.023
8 Ir 1 17.000 16.977 0.023
9 Ir 1 17.000 16.977 0.023
10 Ir 1 17.000 16.977 0.023
11 Ir 1 17.000 16.977 0.023
12 Ir 1 17.000 16.977 0.023
13 Ir 1 17.000 17.023 -0.023
14 Ir 1 17.000 17.023 -0.023
15 Ir 1 17.000 17.023 -0.023
16 Ir 1 17.000 17.023 -0.023
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1687.909765704576103
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -1687.9097657046
Real energy change = -0.0005741354
Predicted change in energy = -0.0006811101
Scaling factor = 0.0000000000
Step size = 0.0358349909
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 137.224
Convergence check :
Max. step size = 0.0358349909
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0190325593
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0008696959
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0003653562
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.00277777 -1687.9087730446 -1.69E+03
2 Broy./Diag. 0.20E+00 1.6 0.00178048 -1687.9824797668 -7.37E-02
3 Broy./Diag. 0.20E+00 1.6 0.00052864 -1687.9565330436 2.59E-02
4 Broy./Diag. 0.20E+00 1.6 0.00055329 -1687.9345916348 2.19E-02
5 Broy./Diag. 0.20E+00 1.6 0.00006151 -1687.9093923478 2.52E-02
6 Broy./Diag. 0.20E+00 1.6 0.00011622 -1687.9127805489 -3.39E-03
7 Broy./Diag. 0.20E+00 1.6 0.00009328 -1687.9149528239 -2.17E-03
8 Broy./Diag. 0.20E+00 1.6 0.00006261 -1687.9148708969 8.19E-05
9 Broy./Diag. 0.20E+00 1.6 0.00007895 -1687.9135859411 1.28E-03
10 Broy./Diag. 0.20E+00 1.6 0.00001360 -1687.9101787752 3.41E-03
11 Broy./Diag. 0.20E+00 1.6 0.00003182 -1687.9104785184 -3.00E-04
12 Broy./Diag. 0.20E+00 1.6 0.00000771 -1687.9100562308 4.22E-04
13 Broy./Diag. 0.20E+00 1.6 0.00001228 -1687.9100038411 5.24E-05
14 Broy./Diag. 0.20E+00 1.6 0.00000806 -1687.9098328520 1.71E-04
15 Broy./Diag. 0.20E+00 1.6 0.00000606 -1687.9098447591 -1.19E-05
16 Broy./Diag. 0.20E+00 1.6 0.00000463 -1687.9097465843 9.82E-05
17 Broy./Diag. 0.20E+00 1.6 0.00000228 -1687.9096947410 5.18E-05
18 Broy./Diag. 0.20E+00 1.6 0.00000485 -1687.9097216579 -2.69E-05
19 Broy./Diag. 0.20E+00 1.7 0.00000561 -1687.9097755907 -5.39E-05
20 Broy./Diag. 0.20E+00 1.6 0.00000385 -1687.9097609409 1.46E-05
21 Broy./Diag. 0.20E+00 1.6 0.00000138 -1687.9097892263 -2.83E-05
22 Broy./Diag. 0.20E+00 1.6 0.00000100 -1687.9097889521 2.74E-07
23 Broy./Diag. 0.20E+00 1.6 0.00000110 -1687.9097706430 1.83E-05
24 Broy./Diag. 0.20E+00 1.6 0.00000074 -1687.9097491710 2.15E-05
25 Broy./Diag. 0.20E+00 1.6 0.00000096 -1687.9097559292 -6.76E-06
26 Broy./Diag. 0.20E+00 1.6 0.00000073 -1687.9097825857 -2.67E-05
27 Broy./Diag. 0.20E+00 1.6 0.00000024 -1687.9097983207 -1.57E-05
28 Broy./Diag. 0.20E+00 1.6 0.00000025 -1687.9097920494 6.27E-06
29 Broy./Diag. 0.20E+00 1.6 0.00000052 -1687.9097836099 8.44E-06
30 Broy./Diag. 0.20E+00 1.6 0.00000048 -1687.9097794662 4.14E-06
31 Broy./Diag. 0.20E+00 1.6 0.00000016 -1687.9097781574 1.31E-06
32 Broy./Diag. 0.20E+00 1.6 0.00000008 -1687.9097815267 -3.37E-06
33 Broy./Diag. 0.20E+00 1.6 0.00000010 -1687.9097864458 -4.92E-06
34 Broy./Diag. 0.20E+00 1.6 0.00000006 -1687.9097880423 -1.60E-06
35 Broy./Diag. 0.20E+00 1.6 0.00000005 -1687.9097864223 1.62E-06
36 Broy./Diag. 0.20E+00 1.6 0.00000003 -1687.9097840614 2.36E-06
37 Broy./Diag. 0.20E+00 1.6 0.00000003 -1687.9097829142 1.15E-06
38 Broy./Diag. 0.20E+00 1.7 0.00000002 -1687.9097829095 4.66E-09
39 Broy./Diag. 0.20E+00 1.6 0.00000003 -1687.9097843033 -1.39E-06
40 Broy./Diag. 0.20E+00 1.6 0.00000003 -1687.9097851606 -8.57E-07
41 Broy./Diag. 0.20E+00 1.6 0.00000004 -1687.9097850636 9.69E-08
42 Broy./Diag. 0.20E+00 1.6 6.7881E-09 -1687.9097847078 3.56E-07
43 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097846008 1.07E-07
44 Broy./Diag. 0.20E+00 1.6 3.3854E-09 -1687.9097845316 6.92E-08
45 Broy./Diag. 0.20E+00 1.6 3.8353E-09 -1687.9097844283 1.03E-07
46 Broy./Diag. 0.20E+00 1.6 3.9661E-09 -1687.9097844539 -2.56E-08
47 Broy./Diag. 0.20E+00 1.6 4.0743E-09 -1687.9097843334 1.20E-07
48 Broy./Diag. 0.20E+00 1.6 5.0148E-09 -1687.9097842825 5.09E-08
49 Broy./Diag. 0.20E+00 1.6 2.8195E-09 -1687.9097843292 -4.67E-08
50 Broy./Diag. 0.20E+00 1.6 2.4428E-09 -1687.9097843958 -6.66E-08
51 Broy./Diag. 0.20E+00 1.6 3.4183E-09 -1687.9097844020 -6.19E-09
52 Broy./Diag. 0.20E+00 1.6 3.6964E-09 -1687.9097844080 -5.96E-09
53 Broy./Diag. 0.20E+00 1.6 8.6734E-10 -1687.9097844130 -5.00E-09
*** SCF run converged in 53 steps ***
Electronic density on regular grids: -271.9999999958 0.0000000042
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000147
Total charge density g-space grids: -0.0000000147
Overlap energy of the core charge distribution: 0.00000000554936
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 564.39544846239232
Hartree energy: 475.38111798283285
Exchange-correlation energy: -171.26747912363751
Dispersion energy: 1.24171865111299
Electronic entropic energy: -0.00114497470961
Fermi energy: 0.07221962521494
Total energy: -1687.90978441295556
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.018424 -0.018424
2 Ir 1 17.018424 -0.018424
3 Ir 1 17.018424 -0.018424
4 Ir 1 17.018424 -0.018424
5 Ir 1 16.981576 0.018424
6 Ir 1 16.981576 0.018424
7 Ir 1 16.981577 0.018423
8 Ir 1 16.981577 0.018423
9 Ir 1 16.981577 0.018423
10 Ir 1 16.981576 0.018424
11 Ir 1 16.981576 0.018424
12 Ir 1 16.981576 0.018424
13 Ir 1 17.018423 -0.018423
14 Ir 1 17.018424 -0.018424
15 Ir 1 17.018424 -0.018424
16 Ir 1 17.018424 -0.018424
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.023 -0.023
2 Ir 1 17.000 17.023 -0.023
3 Ir 1 17.000 17.023 -0.023
4 Ir 1 17.000 17.023 -0.023
5 Ir 1 17.000 16.977 0.023
6 Ir 1 17.000 16.977 0.023
7 Ir 1 17.000 16.977 0.023
8 Ir 1 17.000 16.977 0.023
9 Ir 1 17.000 16.977 0.023
10 Ir 1 17.000 16.977 0.023
11 Ir 1 17.000 16.977 0.023
12 Ir 1 17.000 16.977 0.023
13 Ir 1 17.000 17.023 -0.023
14 Ir 1 17.000 17.023 -0.023
15 Ir 1 17.000 17.023 -0.023
16 Ir 1 17.000 17.023 -0.023
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1687.909784347764344
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -1687.9097843478
Real energy change = -0.0000186432
Predicted change in energy = -0.0000196019
Scaling factor = 0.0000000000
Step size = 0.0048171274
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 87.395
Convergence check :
Max. step size = 0.0048171274
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0026487561
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0000899285
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0000590402
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.00009321 -1687.9097160356 -1.69E+03
2 Broy./Diag. 0.20E+00 1.7 0.00002152 -1687.9095384491 1.78E-04
3 Broy./Diag. 0.20E+00 1.6 0.00001046 -1687.9096858662 -1.47E-04
4 Broy./Diag. 0.20E+00 1.6 0.00001079 -1687.9096503200 3.55E-05
5 Broy./Diag. 0.20E+00 1.6 0.00000345 -1687.9098467674 -1.96E-04
6 Broy./Diag. 0.20E+00 1.6 0.00000620 -1687.9098147747 3.20E-05
7 Broy./Diag. 0.20E+00 1.6 0.00000425 -1687.9097136747 1.01E-04
8 Broy./Diag. 0.20E+00 1.6 0.00000044 -1687.9096899561 2.37E-05
9 Broy./Diag. 0.20E+00 1.6 0.00000091 -1687.9097246262 -3.47E-05
10 Broy./Diag. 0.20E+00 1.6 0.00000045 -1687.9097762087 -5.16E-05
11 Broy./Diag. 0.20E+00 1.6 0.00000029 -1687.9097802873 -4.08E-06
12 Broy./Diag. 0.20E+00 1.6 0.00000045 -1687.9097704426 9.84E-06
13 Broy./Diag. 0.20E+00 1.6 0.00000017 -1687.9097700187 4.24E-07
14 Broy./Diag. 0.20E+00 1.6 0.00000015 -1687.9097755458 -5.53E-06
15 Broy./Diag. 0.20E+00 1.6 0.00000012 -1687.9097828067 -7.26E-06
16 Broy./Diag. 0.20E+00 1.6 0.00000008 -1687.9097873490 -4.54E-06
17 Broy./Diag. 0.20E+00 1.6 0.00000016 -1687.9097860275 1.32E-06
18 Broy./Diag. 0.20E+00 1.6 0.00000015 -1687.9097842324 1.80E-06
19 Broy./Diag. 0.20E+00 1.6 0.00000005 -1687.9097834250 8.07E-07
20 Broy./Diag. 0.20E+00 1.6 0.00000006 -1687.9097838312 -4.06E-07
21 Broy./Diag. 0.20E+00 1.7 0.00000002 -1687.9097853407 -1.51E-06
22 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097859809 -6.40E-07
23 Broy./Diag. 0.20E+00 1.6 0.00000001 -1687.9097853791 6.02E-07
24 Broy./Diag. 0.20E+00 1.6 8.5997E-09 -1687.9097849963 3.83E-07
25 Broy./Diag. 0.20E+00 1.6 0.00000001 -1687.9097848741 1.22E-07
26 Broy./Diag. 0.20E+00 1.6 8.2740E-09 -1687.9097851039 -2.30E-07
27 Broy./Diag. 0.20E+00 1.6 3.7848E-09 -1687.9097852645 -1.61E-07
28 Broy./Diag. 0.20E+00 1.6 7.4979E-09 -1687.9097852800 -1.56E-08
29 Broy./Diag. 0.20E+00 1.6 8.2097E-09 -1687.9097852347 4.53E-08
30 Broy./Diag. 0.20E+00 1.6 2.8611E-09 -1687.9097852362 -1.51E-09
31 Broy./Diag. 0.20E+00 1.6 1.4101E-09 -1687.9097853093 -7.30E-08
32 Broy./Diag. 0.20E+00 1.6 2.1018E-09 -1687.9097853513 -4.21E-08
33 Broy./Diag. 0.20E+00 1.6 1.2842E-09 -1687.9097853222 2.91E-08
34 Broy./Diag. 0.20E+00 1.6 1.0102E-09 -1687.9097853063 1.59E-08
35 Broy./Diag. 0.20E+00 1.6 1.1550E-09 -1687.9097852970 9.25E-09
36 Broy./Diag. 0.20E+00 1.6 8.0809E-10 -1687.9097852953 1.72E-09
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -271.9999999957 0.0000000043
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000145
Total charge density g-space grids: -0.0000000145
Overlap energy of the core charge distribution: 0.00000000554444
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 564.39470357087612
Hartree energy: 475.38161867421547
Exchange-correlation energy: -171.26724648974172
Dispersion energy: 1.24173029365822
Electronic entropic energy: -0.00114593338553
Fermi energy: 0.07221717258447
Total energy: -1687.90978529532799
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.018439 -0.018439
2 Ir 1 17.018439 -0.018439
3 Ir 1 17.018439 -0.018439
4 Ir 1 17.018439 -0.018439
5 Ir 1 16.981562 0.018438
6 Ir 1 16.981562 0.018438
7 Ir 1 16.981561 0.018439
8 Ir 1 16.981561 0.018439
9 Ir 1 16.981561 0.018439
10 Ir 1 16.981561 0.018439
11 Ir 1 16.981562 0.018438
12 Ir 1 16.981561 0.018439
13 Ir 1 17.018439 -0.018439
14 Ir 1 17.018439 -0.018439
15 Ir 1 17.018439 -0.018439
16 Ir 1 17.018439 -0.018439
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.023 -0.023
2 Ir 1 17.000 17.023 -0.023
3 Ir 1 17.000 17.023 -0.023
4 Ir 1 17.000 17.023 -0.023
5 Ir 1 17.000 16.977 0.023
6 Ir 1 17.000 16.977 0.023
7 Ir 1 17.000 16.977 0.023
8 Ir 1 17.000 16.977 0.023
9 Ir 1 17.000 16.977 0.023
10 Ir 1 17.000 16.977 0.023
11 Ir 1 17.000 16.977 0.023
12 Ir 1 17.000 16.977 0.023
13 Ir 1 17.000 17.023 -0.023
14 Ir 1 17.000 17.023 -0.023
15 Ir 1 17.000 17.023 -0.023
16 Ir 1 17.000 17.023 -0.023
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1687.909785296368909
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -1687.9097852964
Real energy change = -0.0000009486
Predicted change in energy = -0.0000005652
Scaling factor = 0.0000000000
Step size = 0.0007512367
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 60.123
Convergence check :
Max. step size = 0.0007512367
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0004502831
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0000625744
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0000362418
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.00032299 -1687.9097558664 -1.69E+03
2 Broy./Diag. 0.20E+00 1.7 0.00004625 -1687.9085009181 1.25E-03
3 Broy./Diag. 0.20E+00 1.6 0.00002598 -1687.9090395919 -5.39E-04
4 Broy./Diag. 0.20E+00 1.6 0.00001883 -1687.9094568812 -4.17E-04
5 Broy./Diag. 0.20E+00 1.6 0.00000801 -1687.9099500442 -4.93E-04
6 Broy./Diag. 0.20E+00 1.6 0.00001090 -1687.9098961150 5.39E-05
7 Broy./Diag. 0.20E+00 1.6 0.00000592 -1687.9097321493 1.64E-04
8 Broy./Diag. 0.20E+00 1.6 0.00000079 -1687.9096409288 9.12E-05
9 Broy./Diag. 0.20E+00 1.6 0.00000231 -1687.9096742938 -3.34E-05
10 Broy./Diag. 0.20E+00 1.6 0.00000085 -1687.9097576251 -8.33E-05
11 Broy./Diag. 0.20E+00 1.6 0.00000054 -1687.9097665777 -8.95E-06
12 Broy./Diag. 0.20E+00 1.6 0.00000078 -1687.9097567592 9.82E-06
13 Broy./Diag. 0.20E+00 1.6 0.00000032 -1687.9097619872 -5.23E-06
14 Broy./Diag. 0.20E+00 1.6 0.00000034 -1687.9097706689 -8.68E-06
15 Broy./Diag. 0.20E+00 1.6 0.00000026 -1687.9097850652 -1.44E-05
16 Broy./Diag. 0.20E+00 1.6 0.00000014 -1687.9097903287 -5.26E-06
17 Broy./Diag. 0.20E+00 1.6 0.00000026 -1687.9097879522 2.38E-06
18 Broy./Diag. 0.20E+00 1.6 0.00000028 -1687.9097846003 3.35E-06
19 Broy./Diag. 0.20E+00 1.6 0.00000020 -1687.9097838182 7.82E-07
20 Broy./Diag. 0.20E+00 1.6 0.00000005 -1687.9097841388 -3.21E-07
21 Broy./Diag. 0.20E+00 1.6 0.00000004 -1687.9097858727 -1.73E-06
22 Broy./Diag. 0.20E+00 1.6 0.00000003 -1687.9097872907 -1.42E-06
23 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097878331 -5.42E-07
24 Broy./Diag. 0.20E+00 1.6 0.00000003 -1687.9097875986 2.35E-07
25 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097869906 6.08E-07
26 Broy./Diag. 0.20E+00 1.6 0.00000001 -1687.9097865197 4.71E-07
27 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097866657 -1.46E-07
28 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097869533 -2.88E-07
29 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097870970 -1.44E-07
30 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097870199 7.71E-08
31 Broy./Diag. 0.20E+00 1.6 0.00000001 -1687.9097867768 2.43E-07
32 Broy./Diag. 0.20E+00 1.6 2.9719E-09 -1687.9097865478 2.29E-07
33 Broy./Diag. 0.20E+00 1.6 3.6635E-09 -1687.9097866203 -7.25E-08
34 Broy./Diag. 0.20E+00 1.6 2.5980E-09 -1687.9097867370 -1.17E-07
35 Broy./Diag. 0.20E+00 1.6 2.3388E-09 -1687.9097867671 -3.01E-08
36 Broy./Diag. 0.20E+00 1.6 2.0107E-09 -1687.9097867697 -2.63E-09
37 Broy./Diag. 0.20E+00 1.6 1.1167E-09 -1687.9097867453 2.44E-08
38 Broy./Diag. 0.20E+00 1.6 1.7669E-09 -1687.9097867305 1.49E-08
39 Broy./Diag. 0.20E+00 1.7 2.3899E-09 -1687.9097867345 -4.05E-09
40 Broy./Diag. 0.20E+00 1.6 1.8690E-09 -1687.9097867412 -6.69E-09
41 Broy./Diag. 0.20E+00 1.6 6.3895E-10 -1687.9097867455 -4.29E-09
*** SCF run converged in 41 steps ***
Electronic density on regular grids: -271.9999999957 0.0000000043
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000145
Total charge density g-space grids: -0.0000000145
Overlap energy of the core charge distribution: 0.00000000554250
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 564.39441097132828
Hartree energy: 475.38182377160069
Exchange-correlation energy: -171.26716398889982
Dispersion energy: 1.24173379154980
Electronic entropic energy: -0.00114588013566
Fermi energy: 0.07221628097779
Total energy: -1687.90978674550934
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.018454 -0.018454
2 Ir 1 17.018454 -0.018454
3 Ir 1 17.018454 -0.018454
4 Ir 1 17.018454 -0.018454
5 Ir 1 16.981545 0.018455
6 Ir 1 16.981545 0.018455
7 Ir 1 16.981546 0.018454
8 Ir 1 16.981547 0.018453
9 Ir 1 16.981547 0.018453
10 Ir 1 16.981546 0.018454
11 Ir 1 16.981545 0.018455
12 Ir 1 16.981546 0.018454
13 Ir 1 17.018454 -0.018454
14 Ir 1 17.018454 -0.018454
15 Ir 1 17.018454 -0.018454
16 Ir 1 17.018454 -0.018454
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.023 -0.023
2 Ir 1 17.000 17.023 -0.023
3 Ir 1 17.000 17.023 -0.023
4 Ir 1 17.000 17.023 -0.023
5 Ir 1 17.000 16.977 0.023
6 Ir 1 17.000 16.977 0.023
7 Ir 1 17.000 16.977 0.023
8 Ir 1 17.000 16.977 0.023
9 Ir 1 17.000 16.977 0.023
10 Ir 1 17.000 16.977 0.023
11 Ir 1 17.000 16.977 0.023
12 Ir 1 17.000 16.977 0.023
13 Ir 1 17.000 17.023 -0.023
14 Ir 1 17.000 17.023 -0.023
15 Ir 1 17.000 17.023 -0.023
16 Ir 1 17.000 17.023 -0.023
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1687.909786728710060
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -1687.9097867287
Real energy change = -0.0000014323
Predicted change in energy = -0.0000013513
Scaling factor = 0.0000000000
Step size = 0.0027131637
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 68.315
Convergence check :
Max. step size = 0.0027131637
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0015627701
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0000559256
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0000250473
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.00006943 -1687.9098024161 -1.69E+03
2 Broy./Diag. 0.20E+00 1.6 0.00003164 -1687.9107073308 -9.05E-04
3 Broy./Diag. 0.20E+00 1.6 0.00001196 -1687.9103518365 3.55E-04
4 Broy./Diag. 0.20E+00 1.6 0.00001226 -1687.9101117687 2.40E-04
5 Broy./Diag. 0.20E+00 1.6 0.00000807 -1687.9097156338 3.96E-04
6 Broy./Diag. 0.20E+00 1.6 0.00000419 -1687.9097210322 -5.40E-06
7 Broy./Diag. 0.20E+00 1.6 0.00000193 -1687.9098153088 -9.43E-05
8 Broy./Diag. 0.20E+00 1.6 0.00000102 -1687.9098803731 -6.51E-05
9 Broy./Diag. 0.20E+00 1.6 0.00000059 -1687.9098768204 3.55E-06
10 Broy./Diag. 0.20E+00 1.6 0.00000084 -1687.9098381442 3.87E-05
11 Broy./Diag. 0.20E+00 1.6 0.00000029 -1687.9097900460 4.81E-05
12 Broy./Diag. 0.20E+00 1.6 0.00000039 -1687.9097880775 1.97E-06
13 Broy./Diag. 0.20E+00 1.6 0.00000041 -1687.9097965101 -8.43E-06
14 Broy./Diag. 0.20E+00 1.6 0.00000010 -1687.9097980384 -1.53E-06
15 Broy./Diag. 0.20E+00 1.6 0.00000022 -1687.9097935051 4.53E-06
16 Broy./Diag. 0.20E+00 1.6 0.00000020 -1687.9097850040 8.50E-06
17 Broy./Diag. 0.20E+00 1.6 0.00000023 -1687.9097836119 1.39E-06
18 Broy./Diag. 0.20E+00 1.6 0.00000019 -1687.9097839556 -3.44E-07
19 Broy./Diag. 0.20E+00 1.6 0.00000007 -1687.9097867770 -2.82E-06
20 Broy./Diag. 0.20E+00 1.6 0.00000005 -1687.9097870779 -3.01E-07
21 Broy./Diag. 0.20E+00 1.6 0.00000003 -1687.9097864804 5.98E-07
22 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097853764 1.10E-06
23 Broy./Diag. 0.20E+00 1.6 0.00000003 -1687.9097859629 -5.86E-07
24 Broy./Diag. 0.20E+00 1.6 0.00000001 -1687.9097869086 -9.46E-07
25 Broy./Diag. 0.20E+00 1.6 0.00000001 -1687.9097871766 -2.68E-07
26 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097870238 1.53E-07
27 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097866213 4.03E-07
28 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097864077 2.14E-07
29 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097864392 -3.15E-08
30 Broy./Diag. 0.20E+00 1.6 0.00000001 -1687.9097865684 -1.29E-07
31 Broy./Diag. 0.20E+00 1.6 2.7929E-09 -1687.9097868511 -2.83E-07
32 Broy./Diag. 0.20E+00 1.6 7.3786E-09 -1687.9097868084 4.27E-08
33 Broy./Diag. 0.20E+00 1.6 2.1805E-09 -1687.9097868508 -4.24E-08
34 Broy./Diag. 0.20E+00 1.6 1.6214E-09 -1687.9097868477 3.03E-09
35 Broy./Diag. 0.20E+00 1.6 2.0116E-09 -1687.9097867790 6.87E-08
36 Broy./Diag. 0.20E+00 1.6 1.2081E-09 -1687.9097867451 3.39E-08
37 Broy./Diag. 0.20E+00 1.6 3.5730E-09 -1687.9097867764 -3.13E-08
38 Broy./Diag. 0.20E+00 1.6 1.3336E-09 -1687.9097867952 -1.88E-08
39 Broy./Diag. 0.20E+00 1.6 1.3513E-09 -1687.9097867890 6.27E-09
40 Broy./Diag. 0.20E+00 1.6 1.0454E-09 -1687.9097867767 1.23E-08
41 Broy./Diag. 0.20E+00 1.6 1.6195E-09 -1687.9097867698 6.91E-09
42 Broy./Diag. 0.20E+00 1.6 2.3558E-09 -1687.9097867627 7.08E-09
43 Broy./Diag. 0.20E+00 1.6 1.2179E-09 -1687.9097867679 -5.17E-09
44 Broy./Diag. 0.20E+00 1.6 1.9434E-09 -1687.9097867774 -9.55E-09
45 Broy./Diag. 0.20E+00 1.6 1.9626E-10 -1687.9097867824 -5.00E-09
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -271.9999999958 0.0000000042
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000146
Total charge density g-space grids: -0.0000000146
Overlap energy of the core charge distribution: 0.00000000554388
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 564.39450078906782
Hartree energy: 475.38176256531801
Exchange-correlation energy: -171.26719139243170
Dispersion energy: 1.24173195575439
Electronic entropic energy: -0.00114528916020
Fermi energy: 0.07221718273020
Total energy: -1687.90978678240276
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.018444 -0.018444
2 Ir 1 17.018444 -0.018444
3 Ir 1 17.018444 -0.018444
4 Ir 1 17.018444 -0.018444
5 Ir 1 16.981558 0.018442
6 Ir 1 16.981557 0.018443
7 Ir 1 16.981555 0.018445
8 Ir 1 16.981554 0.018446
9 Ir 1 16.981555 0.018445
10 Ir 1 16.981556 0.018444
11 Ir 1 16.981557 0.018443
12 Ir 1 16.981556 0.018444
13 Ir 1 17.018444 -0.018444
14 Ir 1 17.018444 -0.018444
15 Ir 1 17.018444 -0.018444
16 Ir 1 17.018443 -0.018443
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.023 -0.023
2 Ir 1 17.000 17.023 -0.023
3 Ir 1 17.000 17.023 -0.023
4 Ir 1 17.000 17.023 -0.023
5 Ir 1 17.000 16.977 0.023
6 Ir 1 17.000 16.977 0.023
7 Ir 1 17.000 16.977 0.023
8 Ir 1 17.000 16.977 0.023
9 Ir 1 17.000 16.977 0.023
10 Ir 1 17.000 16.977 0.023
11 Ir 1 17.000 16.977 0.023
12 Ir 1 17.000 16.977 0.023
13 Ir 1 17.000 17.023 -0.023
14 Ir 1 17.000 17.023 -0.023
15 Ir 1 17.000 17.023 -0.023
16 Ir 1 17.000 17.023 -0.023
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1687.909786785694450
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -1687.9097867857
Real energy change = -0.0000000570
Predicted change in energy = -0.0000000469
Scaling factor = 0.0000000000
Step size = 0.0002141469
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 74.520
Convergence check :
Max. step size = 0.0002141469
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0001399180
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0000150122
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0000068425
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 7
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.00003384 -1687.9097942123 -1.69E+03
2 Broy./Diag. 0.20E+00 1.6 0.00001500 -1687.9100942927 -3.00E-04
3 Broy./Diag. 0.20E+00 1.6 0.00000553 -1687.9099730124 1.21E-04
4 Broy./Diag. 0.20E+00 1.6 0.00000962 -1687.9098964409 7.66E-05
5 Broy./Diag. 0.20E+00 1.6 0.00000666 -1687.9097939134 1.03E-04
6 Broy./Diag. 0.20E+00 1.6 0.00000153 -1687.9097752130 1.87E-05
7 Broy./Diag. 0.20E+00 1.6 0.00000064 -1687.9097816920 -6.48E-06
8 Broy./Diag. 0.20E+00 1.6 0.00000110 -1687.9098078199 -2.61E-05
9 Broy./Diag. 0.20E+00 1.6 0.00000029 -1687.9098173326 -9.51E-06
10 Broy./Diag. 0.20E+00 1.6 0.00000023 -1687.9098096639 7.67E-06
11 Broy./Diag. 0.20E+00 1.6 0.00000022 -1687.9097961252 1.35E-05
12 Broy./Diag. 0.20E+00 1.6 0.00000008 -1687.9097858043 1.03E-05
13 Broy./Diag. 0.20E+00 1.6 0.00000016 -1687.9097895161 -3.71E-06
14 Broy./Diag. 0.20E+00 1.6 0.00000009 -1687.9097908908 -1.37E-06
15 Broy./Diag. 0.20E+00 1.6 0.00000005 -1687.9097903784 5.12E-07
16 Broy./Diag. 0.20E+00 1.6 0.00000006 -1687.9097876285 2.75E-06
17 Broy./Diag. 0.20E+00 1.6 0.00000007 -1687.9097856933 1.94E-06
18 Broy./Diag. 0.20E+00 1.6 0.00000006 -1687.9097854549 2.38E-07
19 Broy./Diag. 0.20E+00 1.6 0.00000004 -1687.9097859453 -4.90E-07
20 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097868317 -8.86E-07
21 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097871526 -3.21E-07
22 Broy./Diag. 0.20E+00 1.6 0.00000001 -1687.9097870435 1.09E-07
23 Broy./Diag. 0.20E+00 1.6 7.6063E-09 -1687.9097868277 2.16E-07
24 Broy./Diag. 0.20E+00 1.6 5.0480E-09 -1687.9097866832 1.44E-07
25 Broy./Diag. 0.20E+00 1.7 3.4510E-09 -1687.9097866337 4.95E-08
26 Broy./Diag. 0.20E+00 1.6 4.1979E-09 -1687.9097866645 -3.08E-08
27 Broy./Diag. 0.20E+00 1.6 2.9446E-09 -1687.9097867305 -6.59E-08
28 Broy./Diag. 0.20E+00 1.6 2.2903E-09 -1687.9097867683 -3.78E-08
29 Broy./Diag. 0.20E+00 1.6 6.5598E-09 -1687.9097868032 -3.49E-08
30 Broy./Diag. 0.20E+00 1.6 4.3002E-09 -1687.9097867962 6.98E-09
31 Broy./Diag. 0.20E+00 1.6 1.2848E-09 -1687.9097867806 1.56E-08
32 Broy./Diag. 0.20E+00 1.6 1.2267E-09 -1687.9097867605 2.01E-08
33 Broy./Diag. 0.20E+00 1.6 1.7439E-09 -1687.9097867623 -1.74E-09
34 Broy./Diag. 0.20E+00 1.6 9.0662E-10 -1687.9097867835 -2.12E-08
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -271.9999999957 0.0000000043
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000145
Total charge density g-space grids: -0.0000000145
Overlap energy of the core charge distribution: 0.00000000554449
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 564.39455508924038
Hartree energy: 475.38172574966529
Exchange-correlation energy: -171.26720811519658
Dispersion energy: 1.24173097141434
Electronic entropic energy: -0.00114506764354
Fermi energy: 0.07221751862190
Total energy: -1687.90978678347210
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.018440 -0.018440
2 Ir 1 17.018440 -0.018440
3 Ir 1 17.018440 -0.018440
4 Ir 1 17.018440 -0.018440
5 Ir 1 16.981558 0.018442
6 Ir 1 16.981559 0.018441
7 Ir 1 16.981561 0.018439
8 Ir 1 16.981563 0.018437
9 Ir 1 16.981561 0.018439
10 Ir 1 16.981560 0.018440
11 Ir 1 16.981559 0.018441
12 Ir 1 16.981560 0.018440
13 Ir 1 17.018439 -0.018439
14 Ir 1 17.018440 -0.018440
15 Ir 1 17.018440 -0.018440
16 Ir 1 17.018440 -0.018440
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.023 -0.023
2 Ir 1 17.000 17.023 -0.023
3 Ir 1 17.000 17.023 -0.023
4 Ir 1 17.000 17.023 -0.023
5 Ir 1 17.000 16.977 0.023
6 Ir 1 17.000 16.977 0.023
7 Ir 1 17.000 16.977 0.023
8 Ir 1 17.000 16.977 0.023
9 Ir 1 17.000 16.977 0.023
10 Ir 1 17.000 16.977 0.023
11 Ir 1 17.000 16.977 0.023
12 Ir 1 17.000 16.977 0.023
13 Ir 1 17.000 17.023 -0.023
14 Ir 1 17.000 17.023 -0.023
15 Ir 1 17.000 17.023 -0.023
16 Ir 1 17.000 17.023 -0.023
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1687.909786789030477
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -1687.9097867890
Real energy change = -0.0000000033
Predicted change in energy = -0.0000000047
Scaling factor = 0.0000000000
Step size = 0.0000703915
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 56.902
Convergence check :
Max. step size = 0.0000703915
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0000340576
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0000102881
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0000028547
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.00001682 -1687.9097872764 -1.69E+03
2 Broy./Diag. 0.20E+00 1.6 0.00000694 -1687.9097953537 -8.08E-06
3 Broy./Diag. 0.20E+00 1.6 0.00000544 -1687.9097918006 3.55E-06
4 Broy./Diag. 0.20E+00 1.6 0.00000307 -1687.9097891456 2.66E-06
5 Broy./Diag. 0.20E+00 1.6 0.00000314 -1687.9097882339 9.12E-07
6 Broy./Diag. 0.20E+00 1.6 0.00000044 -1687.9097866490 1.58E-06
7 Broy./Diag. 0.20E+00 1.6 0.00000042 -1687.9097865527 9.63E-08
8 Broy./Diag. 0.20E+00 1.6 0.00000027 -1687.9097872715 -7.19E-07
9 Broy./Diag. 0.20E+00 1.6 0.00000012 -1687.9097877722 -5.01E-07
10 Broy./Diag. 0.20E+00 1.6 0.00000004 -1687.9097875903 1.82E-07
11 Broy./Diag. 0.20E+00 1.6 0.00000004 -1687.9097872660 3.24E-07
12 Broy./Diag. 0.20E+00 1.6 9.6043E-09 -1687.9097869826 2.83E-07
13 Broy./Diag. 0.20E+00 1.6 5.9305E-09 -1687.9097869705 1.20E-08
14 Broy./Diag. 0.20E+00 1.6 0.00000001 -1687.9097870300 -5.95E-08
15 Broy./Diag. 0.20E+00 1.6 9.0474E-09 -1687.9097869732 5.68E-08
16 Broy./Diag. 0.20E+00 1.6 8.8519E-09 -1687.9097869446 2.86E-08
17 Broy./Diag. 0.20E+00 1.6 6.1870E-09 -1687.9097869103 3.43E-08
18 Broy./Diag. 0.20E+00 1.6 3.6452E-09 -1687.9097868231 8.72E-08
19 Broy./Diag. 0.20E+00 1.6 1.8020E-09 -1687.9097868019 2.12E-08
20 Broy./Diag. 0.20E+00 1.6 2.5882E-09 -1687.9097868235 -2.16E-08
21 Broy./Diag. 0.20E+00 1.6 9.6300E-10 -1687.9097868342 -1.06E-08
*** SCF run converged in 21 steps ***
Electronic density on regular grids: -271.9999999955 0.0000000045
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000143
Total charge density g-space grids: -0.0000000143
Overlap energy of the core charge distribution: 0.00000000554453
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 564.39455952762489
Hartree energy: 475.38172273496190
Exchange-correlation energy: -171.26720952536118
Dispersion energy: 1.24173089486728
Electronic entropic energy: -0.00114505530642
Fermi energy: 0.07221752589919
Total energy: -1687.90978683416461
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.018440 -0.018440
2 Ir 1 17.018440 -0.018440
3 Ir 1 17.018440 -0.018440
4 Ir 1 17.018440 -0.018440
5 Ir 1 16.981561 0.018439
6 Ir 1 16.981561 0.018439
7 Ir 1 16.981560 0.018440
8 Ir 1 16.981559 0.018441
9 Ir 1 16.981560 0.018440
10 Ir 1 16.981560 0.018440
11 Ir 1 16.981561 0.018439
12 Ir 1 16.981560 0.018440
13 Ir 1 17.018440 -0.018440
14 Ir 1 17.018440 -0.018440
15 Ir 1 17.018440 -0.018440
16 Ir 1 17.018440 -0.018440
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.023 -0.023
2 Ir 1 17.000 17.023 -0.023
3 Ir 1 17.000 17.023 -0.023
4 Ir 1 17.000 17.023 -0.023
5 Ir 1 17.000 16.977 0.023
6 Ir 1 17.000 16.977 0.023
7 Ir 1 17.000 16.977 0.023
8 Ir 1 17.000 16.977 0.023
9 Ir 1 17.000 16.977 0.023
10 Ir 1 17.000 16.977 0.023
11 Ir 1 17.000 16.977 0.023
12 Ir 1 17.000 16.977 0.023
13 Ir 1 17.000 17.023 -0.023
14 Ir 1 17.000 17.023 -0.023
15 Ir 1 17.000 17.023 -0.023
16 Ir 1 17.000 17.023 -0.023
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1687.909786789720101
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -1687.9097867897
Real energy change = -0.0000000007
Predicted change in energy = -0.0000000010
Scaling factor = 0.0000000000
Step size = 0.0000525729
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 36.072
Convergence check :
Max. step size = 0.0000525729
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0000151272
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0000032215
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0000012696
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.00000588 -1687.9097858076 -1.69E+03
2 Broy./Diag. 0.20E+00 1.6 0.00000250 -1687.9097557331 3.01E-05
3 Broy./Diag. 0.20E+00 1.6 0.00000132 -1687.9097683165 -1.26E-05
4 Broy./Diag. 0.20E+00 1.6 0.00000084 -1687.9097761345 -7.82E-06
5 Broy./Diag. 0.20E+00 1.6 0.00000077 -1687.9097863107 -1.02E-05
6 Broy./Diag. 0.20E+00 1.6 0.00000029 -1687.9097873371 -1.03E-06
7 Broy./Diag. 0.20E+00 1.6 0.00000009 -1687.9097876987 -3.62E-07
8 Broy./Diag. 0.20E+00 1.6 0.00000014 -1687.9097850066 2.69E-06
9 Broy./Diag. 0.20E+00 1.6 0.00000004 -1687.9097836610 1.35E-06
10 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097842409 -5.80E-07
11 Broy./Diag. 0.20E+00 1.6 0.00000003 -1687.9097854621 -1.22E-06
12 Broy./Diag. 0.20E+00 1.6 9.7401E-09 -1687.9097867652 -1.30E-06
13 Broy./Diag. 0.20E+00 1.6 0.00000002 -1687.9097865047 2.60E-07
14 Broy./Diag. 0.20E+00 1.6 0.00000001 -1687.9097862873 2.17E-07
15 Broy./Diag. 0.20E+00 1.6 5.9204E-09 -1687.9097863352 -4.79E-08
16 Broy./Diag. 0.20E+00 1.6 0.00000001 -1687.9097865828 -2.48E-07
17 Broy./Diag. 0.20E+00 1.6 0.00000001 -1687.9097868234 -2.41E-07
18 Broy./Diag. 0.20E+00 1.6 2.9900E-09 -1687.9097869527 -1.29E-07
19 Broy./Diag. 0.20E+00 1.6 2.7413E-09 -1687.9097868915 6.12E-08
20 Broy./Diag. 0.20E+00 1.6 2.1335E-09 -1687.9097867907 1.01E-07
21 Broy./Diag. 0.20E+00 1.6 1.3021E-09 -1687.9097867283 6.24E-08
22 Broy./Diag. 0.20E+00 1.6 1.3992E-09 -1687.9097867300 -1.71E-09
23 Broy./Diag. 0.20E+00 1.6 1.0873E-09 -1687.9097867682 -3.82E-08
24 Broy./Diag. 0.20E+00 1.6 1.5853E-09 -1687.9097867983 -3.01E-08
25 Broy./Diag. 0.20E+00 1.6 7.6525E-10 -1687.9097868179 -1.96E-08
*** SCF run converged in 25 steps ***
Electronic density on regular grids: -271.9999999954 0.0000000046
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000142
Total charge density g-space grids: -0.0000000142
Overlap energy of the core charge distribution: 0.00000000554445
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 564.39455150156175
Hartree energy: 475.38172816467772
Exchange-correlation energy: -171.26720702783189
Dispersion energy: 1.24173103324661
Electronic entropic energy: -0.00114507857840
Fermi energy: 0.07221745896880
Total energy: -1687.90978681787442
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.018440 -0.018440
2 Ir 1 17.018440 -0.018440
3 Ir 1 17.018440 -0.018440
4 Ir 1 17.018440 -0.018440
5 Ir 1 16.981560 0.018440
6 Ir 1 16.981560 0.018440
7 Ir 1 16.981560 0.018440
8 Ir 1 16.981560 0.018440
9 Ir 1 16.981560 0.018440
10 Ir 1 16.981560 0.018440
11 Ir 1 16.981560 0.018440
12 Ir 1 16.981560 0.018440
13 Ir 1 17.018440 -0.018440
14 Ir 1 17.018440 -0.018440
15 Ir 1 17.018440 -0.018440
16 Ir 1 17.018440 -0.018440
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.023 -0.023
2 Ir 1 17.000 17.023 -0.023
3 Ir 1 17.000 17.023 -0.023
4 Ir 1 17.000 17.023 -0.023
5 Ir 1 17.000 16.977 0.023
6 Ir 1 17.000 16.977 0.023
7 Ir 1 17.000 16.977 0.023
8 Ir 1 17.000 16.977 0.023
9 Ir 1 17.000 16.977 0.023
10 Ir 1 17.000 16.977 0.023
11 Ir 1 17.000 16.977 0.023
12 Ir 1 17.000 16.977 0.023
13 Ir 1 17.000 17.023 -0.023
14 Ir 1 17.000 17.023 -0.023
15 Ir 1 17.000 17.023 -0.023
16 Ir 1 17.000 17.023 -0.023
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1687.909786789894270
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = -1687.9097867899
Real energy change = -0.0000000002
Predicted change in energy = -0.0000000001
Scaling factor = 0.0000000000
Step size = 0.0000108267
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 42.474
Convergence check :
Max. step size = 0.0000108267
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0000050604
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0000005633
Conv. limit for gradients = 0.0000010000
Conv. in gradients = YES
RMS gradient = 0.0000003362
Conv. limit for RMS grad. = 0.0000010000
Conv. in RMS gradients = YES
---------------------------------------------------
*******************************************************************************
*** GEOMETRY OPTIMIZATION COMPLETED ***
*******************************************************************************
Reevaluating energy at the minimum
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 3.1957E-09 -1687.9097867899 -1.69E+03
2 Broy./Diag. 0.20E+00 1.6 2.0461E-09 -1687.9097867086 8.13E-08
3 Broy./Diag. 0.20E+00 1.6 1.5512E-09 -1687.9097867270 -1.84E-08
4 Broy./Diag. 0.20E+00 1.6 1.2271E-09 -1687.9097867425 -1.54E-08
5 Broy./Diag. 0.20E+00 1.6 3.5194E-10 -1687.9097867678 -2.53E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -271.9999999957 0.0000000043
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000145
Total charge density g-space grids: -0.0000000145
Overlap energy of the core charge distribution: 0.00000000554445
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 564.39455154861184
Hartree energy: 475.38172816720555
Exchange-correlation energy: -171.26720702704242
Dispersion energy: 1.24173103297277
Electronic entropic energy: -0.00114507857450
Fermi energy: 0.07221746176617
Total energy: -1687.90978676777559
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.018440 -0.018440
2 Ir 1 17.018440 -0.018440
3 Ir 1 17.018440 -0.018440
4 Ir 1 17.018440 -0.018440
5 Ir 1 16.981560 0.018440
6 Ir 1 16.981560 0.018440
7 Ir 1 16.981560 0.018440
8 Ir 1 16.981560 0.018440
9 Ir 1 16.981560 0.018440
10 Ir 1 16.981560 0.018440
11 Ir 1 16.981560 0.018440
12 Ir 1 16.981560 0.018440
13 Ir 1 17.018440 -0.018440
14 Ir 1 17.018440 -0.018440
15 Ir 1 17.018440 -0.018440
16 Ir 1 17.018440 -0.018440
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.023 -0.023
2 Ir 1 17.000 17.023 -0.023
3 Ir 1 17.000 17.023 -0.023
4 Ir 1 17.000 17.023 -0.023
5 Ir 1 17.000 16.977 0.023
6 Ir 1 17.000 16.977 0.023
7 Ir 1 17.000 16.977 0.023
8 Ir 1 17.000 16.977 0.023
9 Ir 1 17.000 16.977 0.023
10 Ir 1 17.000 16.977 0.023
11 Ir 1 17.000 16.977 0.023
12 Ir 1 17.000 16.977 0.023
13 Ir 1 17.000 17.023 -0.023
14 Ir 1 17.000 17.023 -0.023
15 Ir 1 17.000 17.023 -0.023
16 Ir 1 17.000 17.023 -0.023
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1687.909786767775586
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 40768
MP_Bcast 1 12.
MP_Allreduce 114540 8.
MP_Alltoall 831740 49337.
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 472
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 617448 cutoff [a.u.] 350.00
count for grid 2: 621672 cutoff [a.u.] 116.67
count for grid 3: 319476 cutoff [a.u.] 38.89
count for grid 4: 213764 cutoff [a.u.] 12.96
count for grid 5: 5120 cutoff [a.u.] 4.32
total gridlevel count : 1777480
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 6
MP_Bcast 375027 4678.
MP_Allreduce 62523 546.
MP_Sync 15
MP_Alltoall 33560 1864042.
MP_SendRecv 7968 311040.
MP_ISendRecv 379857 16560.
MP_Wait 897717
MP_comm_split 10
MP_ISend 760990 13011.
MP_IRecv 1027512 9744.
MP_Recv 26040 86085.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 7.1, the CP2K developers group (2019).
CP2K is freely available from https://www.cp2k.org/ .
Lehtola, S; Steigemann, C; Oliveira, MJT; Marques, MAL.
SoftwareX, 7, 1-5 (2018).
Recent developments in libxc - A comprehensive library of functionals
for density functional theory.
https://dx.doi.org/10.1016/j.softx.2017.11.002
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John
Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for
Linear Scaling Density Functional Theory.
https://dx.doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
https://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://dx.doi.org/10.1002/wcms.1159
Marques, MAL; Oliveira, MJT; Burnus, T.
COMPUTER PHYSICS COMMUNICATIONS, 183 (10), 2272-2281 (2012).
LIBXC: A library of exchange and correlation functionals for density
functional theory.
https://dx.doi.org/10.1016/j.cpc.2012.05.007
Roman-Perez, G; Soler, JM.
Phys. Rev. Lett., 103 (9), 096102 (2009).
Efficient Implementation of a van der Waals Density Functional:
Application to Double-Wall Carbon Nanotubes.
https://dx.doi.org/10.1103/PhysRevLett.103.096102
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
https://dx.doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
https://dx.doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
https://dx.doi.org/10.1109/JPROC.2004.840301
Dion, M; Rydberg, H; Schroder, E; Langreth, DC; Lundqvist, BI.
Phys. Rev. Lett., 92 (24), 246401 (2004).
Van der Waals density functional for general geometries.
https://dx.doi.org/10.1103/PhysRevLett.92.246401
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
https://dx.doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
https://dx.doi.org/10.1080/002689797170220
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
https://dx.doi.org/10.1103/PhysRevB.54.1703
VOSKO, SH; WILK, L; NUSAIR, M.
CANADIAN JOURNAL OF PHYSICS, 58 (8), 1200-1211 (1980).
ACCURATE SPIN-DEPENDENT ELECTRON LIQUID CORRELATION ENERGIES FOR LOCAL
SPIN-DENSITY CALCULATIONS - A CRITICAL ANALYSIS.
https://dx.doi.org/10.1139/p80-159
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.572 0.590 811.861 811.879
cp_geo_opt 1 2.0 0.001 0.002 810.670 810.687
geoopt_bfgs 1 3.0 0.008 0.010 810.669 810.686
cp_eval_at 11 4.0 0.003 0.012 809.964 809.980
qs_forces 10 5.0 0.003 0.006 800.677 800.693
qs_energies 11 5.9 0.005 0.007 799.290 799.308
scf_env_do_scf 11 6.9 0.002 0.005 788.407 788.438
scf_env_do_scf_inner_loop 488 8.0 0.064 0.127 788.405 788.436
rebuild_ks_matrix 498 9.9 0.005 0.007 357.988 358.196
qs_ks_build_kohn_sham_matrix 498 10.9 0.181 0.299 357.983 358.190
qs_ks_update_qs_env 488 9.0 0.015 0.025 351.100 351.306
qs_scf_new_mos_kp 488 9.0 0.005 0.014 239.835 239.920
do_general_diag_kp 488 10.0 0.158 0.195 239.830 239.915
rs_pw_transfer 5028 13.4 0.057 0.078 166.458 196.966
mp_alltoall_d11v 425884 13.4 164.176 194.503 164.176 194.503
sum_up_and_integrate 498 11.9 0.083 0.130 189.906 190.525
integrate_v_rspace 498 12.9 29.535 159.605 189.822 190.490
qs_rho_update_rho 499 9.0 0.007 0.013 188.102 188.138
calculate_rho_elec 499 10.0 30.265 159.800 188.094 188.132
density_rs2pw 499 11.0 0.017 0.020 149.809 180.493
mp_waitany 287464 15.4 144.432 174.913 144.432 174.913
rs_pw_transfer_RS2PW_350 521 12.9 2.893 4.828 138.641 169.364
rs_distribute_matrix 1007 12.4 0.313 1.277 135.260 164.568
qs_vxc_create 498 11.9 0.018 0.052 164.151 164.270
calculate_dispersion_nonloc 498 12.9 8.557 13.373 136.556 136.833
cp_cfm_geeig 2440 11.0 0.028 0.034 129.133 129.836
pw_transfer 35852 13.7 2.064 2.836 109.278 121.395
fft_wrap_pw1pw2 32366 14.7 0.263 0.394 106.343 118.618
fft_wrap_pw1pw2_350 28378 15.8 4.097 5.325 103.521 115.652
fft3d_ps 32366 16.7 20.087 27.401 90.650 105.148
cp_cfm_heevd 2440 12.0 101.597 102.652 101.597 102.652
mp_alltoall_z22v 32366 18.7 65.686 97.347 65.686 97.347
yz_to_x 14956 17.6 1.562 2.339 36.791 57.546
copy_dbcsr_to_fm 40767 10.9 0.247 0.265 46.953 47.111
x_to_yz 17410 17.8 2.085 3.264 32.541 40.272
dbcsr_complete_redistribute 61815 12.3 2.119 2.278 38.114 39.875
dbcsr_desymmetrize_deep 79807 11.5 1.008 1.115 37.435 39.139
mp_sum_d 119405 12.9 12.695 32.659 12.695 32.659
xc_vxc_pw_create 498 12.9 0.251 0.347 27.577 27.941
vdW_energy 498 13.9 24.975 25.912 24.975 25.912
potential_pw2rs 498 13.9 0.029 0.041 25.062 25.733
mp_alltoall_i11v 265252 13.0 22.199 22.290 22.199 22.290
pw_nn_compose_r 3984 14.4 11.654 17.833 13.034 19.275
xc_rho_set_and_dset_create 498 13.9 0.214 0.295 12.382 17.895
kpoint_density_transform 498 10.9 0.063 0.067 16.401 16.571
-------------------------------------------------------------------------------
The number of warnings for this run is : 3
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-07-01 17:22:42.809
***** ** *** *** ** PROGRAM RAN ON c2101.mahti.csc.fi
** **** ****** PROGRAM RAN BY krejcion
***** ** ** ** ** PROGRAM PROCESS ID 24788
**** ** ******* ** PROGRAM STOPPED IN /scratch/project_2003835/hBN_big_syst
em/Ir_111_nor
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DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2021-07-01 17:51:16.808
***** ** *** *** ** PROGRAM STARTED ON c2101.mahti.csc.fi
** **** ****** PROGRAM STARTED BY krejcion
***** ** ** ** ** PROGRAM PROCESS ID 32674
**** ** ******* ** PROGRAM STARTED IN /scratch/project_2003835/hBN_big_syst
em/Ir_111_try_xz_nor
CP2K| version string: CP2K version 7.1
CP2K| source code revision number: git:e635599
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack xsmm
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Jul 3 12:44:12 EEST 2020
CP2K| Program compiled on mahti-login3.mahti.csc.fi
CP2K| Program compiled for linux-rhel7-zen2-gcc
CP2K| Data directory path /appl/spack/v014/install-tree/gcc-9.3.0/cp2k-7.1-s
CP2K| Input file name adapted.ini
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name 2x2x4_xzy_nor.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name run-Ir111
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type GEO_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 128
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name AMD EPYC 7H12 64-Core Processor
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 263437332 263437332 263437332 263437332
MEMORY| MemFree 241240196 241240196 241242244 241240308
MEMORY| Buffers 76 76 76 76
MEMORY| Cached 3692244 3692244 3692244 3692244
MEMORY| Slab 1470892 1470892 1470892 1470892
MEMORY| SReclaimable 296732 296732 296732 296732
MEMORY| MemLikelyFree 245229248 245229248 245231296 245229360
*** 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]: 692.294
CELL_TOP| Vector a [angstrom 5.472 0.000 0.000 |a| = 5.472
CELL_TOP| Vector b [angstrom 0.000 26.701 0.000 |b| = 26.701
CELL_TOP| Vector c [angstrom 2.736 0.000 4.739 |c| = 5.472
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 60.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: NO
CELL| Volume [angstrom^3]: 692.294
CELL| Vector a [angstrom]: 5.472 0.000 0.000 |a| = 5.472
CELL| Vector b [angstrom]: 0.000 26.701 0.000 |b| = 26.701
CELL| Vector c [angstrom]: 2.736 0.000 4.739 |c| = 5.472
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 60.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 692.294
CELL_REF| Vector a [angstrom 5.472 0.000 0.000 |a| = 5.472
CELL_REF| Vector b [angstrom 0.000 26.701 0.000 |b| = 26.701
CELL_REF| Vector c [angstrom 2.736 0.000 4.739 |c| = 5.472
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 60.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: NO
*** WARNING in cryssym.F:166 :: Symmetry library SPGLIB not available ***
*******************************************************************************
Kpoints
*******************************************************************************
BRILLOUIN| K-point scheme Monkhorst-Pack
BRILLOUIN| K-Point grid 4 1 5
BRILLOUIN| Accuracy in Symmetry determination 0.100000E-05
BRILLOUIN| K-Point point group symmetrization OFF
BRILLOUIN| Wavefunction type COMPLEX
BRILLOUIN| Use full k-point grid
BRILLOUIN| List of Kpoints [2 Pi/Bohr] 20
BRILLOUIN| Number Weight X Y Z
BRILLOUIN| 1 0.05000 -0.37500 0.00000 -0.40000
BRILLOUIN| 2 0.05000 -0.37500 0.00000 -0.20000
BRILLOUIN| 3 0.05000 -0.37500 0.00000 0.00000
BRILLOUIN| 4 0.05000 -0.37500 0.00000 0.20000
BRILLOUIN| 5 0.05000 -0.37500 0.00000 0.40000
BRILLOUIN| 6 0.05000 -0.12500 0.00000 -0.40000
BRILLOUIN| 7 0.05000 -0.12500 0.00000 -0.20000
BRILLOUIN| 8 0.05000 -0.12500 0.00000 0.00000
BRILLOUIN| 9 0.05000 -0.12500 0.00000 0.20000
BRILLOUIN| 10 0.05000 -0.12500 0.00000 0.40000
BRILLOUIN| 11 0.05000 0.12500 0.00000 -0.40000
BRILLOUIN| 12 0.05000 0.12500 0.00000 -0.20000
BRILLOUIN| 13 0.05000 0.12500 0.00000 0.00000
BRILLOUIN| 14 0.05000 0.12500 0.00000 0.20000
BRILLOUIN| 15 0.05000 0.12500 0.00000 0.40000
BRILLOUIN| 16 0.05000 0.37500 0.00000 -0.40000
BRILLOUIN| 17 0.05000 0.37500 0.00000 -0.20000
BRILLOUIN| 18 0.05000 0.37500 0.00000 0.00000
BRILLOUIN| 19 0.05000 0.37500 0.00000 0.20000
BRILLOUIN| 20 0.05000 0.37500 0.00000 0.40000
*******************************************************************************
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2019) **
** **
*******************************************************************************
*** WARNING in qs_environment.F:1310 :: More added MOs requested than ***
*** available. The full set of unoccupied MOs will be used. ***
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
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 NN50
DFT| XC derivatives NN50_SMOOTH
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| LIBXC Vers. 4.3.4 (Marques, Oliveira, Burnus, CPC 183, 2272 (2012))
FUNCTIONAL| Revised Becke 86 with modified gradient correction (exchange):
FUNCTIONAL| [1] I. Hamada, Phys. Rev. B 89, 121103 (2014), doi: 10.1103/PhysRev
FUNCTIONAL| B.89.121103
FUNCTIONAL| [2] A. D. Becke, J. Chem. Phys. 84, 4524 (1986), doi: 10.1063/1.450
FUNCTIONAL| 025
FUNCTIONAL| [3] A. D. Becke, J. Chem. Phys. 85, 7184 (1986), doi: 10.1063/1.451
FUNCTIONAL| 353
FUNCTIONAL| {scale=1.000, spin-unpolarized}
FUNCTIONAL| VWN:
FUNCTIONAL| S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980) {
FUNCTIONAL| LDA version}
vdW POTENTIAL| Non-local Functional
vdW POTENTIAL| Implementation: G. Roman-Perez, J. Soler, PRL 103: 096102 (2009)
vdW POTENTIAL| T. Thonhauser et al, PRB 76: 125112 (2007)
vdW POTENTIAL| R. Sabatini et al, J.Phys:Condens Matter 24: 424209 (2012)
vdW POTENTIAL| Based on QE implementation by Brian Kolb, Timo Thonhauser (2009)
vdW POTENTIAL| LMKLL Functional: K. Lee et al, PRB 82: 081101 (2010)
vdW POTENTIAL| Carrying out vdW-DF run using the following parameters:
vdW POTENTIAL| Nqs = 20 Nr_points = 1024 r_max = 100.000
vdW POTENTIAL| q_mesh =
0.00001000 0.04494208 0.09755937 0.15916263
0.23128650 0.31572767 0.41458969 0.53033537
0.66584808 0.82450364 1.01025438 1.22772762
1.48234092 1.78043706 2.12944203 2.53805004
3.01644009 3.57652955 4.23227104 5.00000000
vdW POTENTIAL| Density cutoff for convolution [a.u.]: -1.0
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 5
QS| Density cutoff [a.u.]: 350.0
QS| Multi grid cutoff [a.u.]: 1) grid level 350.0
QS| 2) grid level 116.7
QS| 3) grid level 38.9
QS| 4) grid level 13.0
QS| 5) grid level 4.3
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 35.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: Ir Number of atoms: 16
Orbital Basis Set DZVP-MOLOPT-SR-GTH-q17
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 31
Number of spherical basis functions: 26
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 3.382589 1.435390
2.784160 -0.474210
1.210223 -0.790667
0.538964 -0.119935
0.221745 -0.017623
0.076332 -0.009477
1 2 3s 3.382589 0.086853
2.784160 0.353037
1.210223 -0.579640
0.538964 -0.167675
0.221745 0.121385
0.076332 0.081668
1 3 4s 3.382589 -0.489840
2.784160 0.771087
1.210223 -0.213021
0.538964 0.795227
0.221745 -0.783729
0.076332 0.207584
1 4 3px 3.382589 3.684453
2.784160 -2.546188
1.210223 -1.177824
0.538964 -0.245410
0.221745 -0.005653
0.076332 -0.000033
1 4 3py 3.382589 3.684453
2.784160 -2.546188
1.210223 -1.177824
0.538964 -0.245410
0.221745 -0.005653
0.076332 -0.000033
1 4 3pz 3.382589 3.684453
2.784160 -2.546188
1.210223 -1.177824
0.538964 -0.245410
0.221745 -0.005653
0.076332 -0.000033
1 5 4px 3.382589 -1.220072
2.784160 1.114020
1.210223 -0.492129
0.538964 0.149092
0.221745 0.099141
0.076332 0.031538
1 5 4py 3.382589 -1.220072
2.784160 1.114020
1.210223 -0.492129
0.538964 0.149092
0.221745 0.099141
0.076332 0.031538
1 5 4pz 3.382589 -1.220072
2.784160 1.114020
1.210223 -0.492129
0.538964 0.149092
0.221745 0.099141
0.076332 0.031538
1 6 4dx2 3.382589 -0.539741
2.784160 0.934353
1.210223 0.821580
0.538964 0.233850
0.221745 0.037011
0.076332 0.001341
1 6 4dxy 3.382589 -0.934859
2.784160 1.618346
1.210223 1.423018
0.538964 0.405040
0.221745 0.064105
0.076332 0.002323
1 6 4dxz 3.382589 -0.934859
2.784160 1.618346
1.210223 1.423018
0.538964 0.405040
0.221745 0.064105
0.076332 0.002323
1 6 4dy2 3.382589 -0.539741
2.784160 0.934353
1.210223 0.821580
0.538964 0.233850
0.221745 0.037011
0.076332 0.001341
1 6 4dyz 3.382589 -0.934859
2.784160 1.618346
1.210223 1.423018
0.538964 0.405040
0.221745 0.064105
0.076332 0.002323
1 6 4dz2 3.382589 -0.539741
2.784160 0.934353
1.210223 0.821580
0.538964 0.233850
0.221745 0.037011
0.076332 0.001341
1 7 5dx2 3.382589 1.020522
2.784160 -1.175476
1.210223 -0.635229
0.538964 -0.074342
0.221745 -0.022891
0.076332 0.018822
1 7 5dxy 3.382589 1.767595
2.784160 -2.035984
1.210223 -1.100249
0.538964 -0.128764
0.221745 -0.039648
0.076332 0.032600
1 7 5dxz 3.382589 1.767595
2.784160 -2.035984
1.210223 -1.100249
0.538964 -0.128764
0.221745 -0.039648
0.076332 0.032600
1 7 5dy2 3.382589 1.020522
2.784160 -1.175476
1.210223 -0.635229
0.538964 -0.074342
0.221745 -0.022891
0.076332 0.018822
1 7 5dyz 3.382589 1.767595
2.784160 -2.035984
1.210223 -1.100249
0.538964 -0.128764
0.221745 -0.039648
0.076332 0.032600
1 7 5dz2 3.382589 1.020522
2.784160 -1.175476
1.210223 -0.635229
0.538964 -0.074342
0.221745 -0.022891
0.076332 0.018822
1 8 5fx3 3.382589 0.762972
2.784160 -0.312598
1.210223 -0.434205
0.538964 -0.201287
0.221745 -0.023293
0.076332 0.002442
1 8 5fx2y 3.382589 1.706058
2.784160 -0.698990
1.210223 -0.970912
0.538964 -0.450091
0.221745 -0.052084
0.076332 0.005461
1 8 5fx2z 3.382589 1.706058
2.784160 -0.698990
1.210223 -0.970912
0.538964 -0.450091
0.221745 -0.052084
0.076332 0.005461
1 8 5fxy2 3.382589 1.706058
2.784160 -0.698990
1.210223 -0.970912
0.538964 -0.450091
0.221745 -0.052084
0.076332 0.005461
1 8 5fxyz 3.382589 2.954979
2.784160 -1.210686
1.210223 -1.681668
0.538964 -0.779581
0.221745 -0.090212
0.076332 0.009460
1 8 5fxz2 3.382589 1.706058
2.784160 -0.698990
1.210223 -0.970912
0.538964 -0.450091
0.221745 -0.052084
0.076332 0.005461
1 8 5fy3 3.382589 0.762972
2.784160 -0.312598
1.210223 -0.434205
0.538964 -0.201287
0.221745 -0.023293
0.076332 0.002442
1 8 5fy2z 3.382589 1.706058
2.784160 -0.698990
1.210223 -0.970912
0.538964 -0.450091
0.221745 -0.052084
0.076332 0.005461
1 8 5fyz2 3.382589 1.706058
2.784160 -0.698990
1.210223 -0.970912
0.538964 -0.450091
0.221745 -0.052084
0.076332 0.005461
1 8 5fz3 3.382589 0.762972
2.784160 -0.312598
1.210223 -0.434205
0.538964 -0.201287
0.221745 -0.023293
0.076332 0.002442
GTH Potential information for GTH-PBE-q17
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: 1.922338
Electronic configuration (s p d ...): 4 6 7
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.510000 13.410806 -2.341948
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.387264 -2.516285 1.055190 4.675056
1.055190 6.241735 -12.070943
4.675056 -12.070943 9.581014
1 0.346083 -6.526151 7.353184
7.353184 -8.700405
2 0.378813 -0.855953 -1.175351
-1.175351 1.332723
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 16
- Shell sets: 16
- Shells: 128
- Primitive Cartesian functions: 96
- Cartesian basis functions: 496
- Spherical basis functions: 416
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 Ir 77 0.000000 10.000000 0.000000 17.00 192.2170
2 1 Ir 77 2.735796 10.000000 0.000000 17.00 192.2170
3 1 Ir 77 1.367898 10.000000 2.369269 17.00 192.2170
4 1 Ir 77 4.103694 10.000000 2.369269 17.00 192.2170
5 1 Ir 77 1.367898 12.233768 0.789756 17.00 192.2170
6 1 Ir 77 4.103694 12.233768 0.789756 17.00 192.2170
7 1 Ir 77 2.735796 12.233768 3.159025 17.00 192.2170
8 1 Ir 77 5.471592 12.233768 3.159025 17.00 192.2170
9 1 Ir 77 -0.000000 14.467536 1.579513 17.00 192.2170
10 1 Ir 77 2.735796 14.467536 1.579513 17.00 192.2170
11 1 Ir 77 1.367898 14.467536 3.948782 17.00 192.2170
12 1 Ir 77 4.103694 14.467536 3.948782 17.00 192.2170
13 1 Ir 77 0.000000 16.701305 0.000000 17.00 192.2170
14 1 Ir 77 2.735796 16.701305 0.000000 17.00 192.2170
15 1 Ir 77 1.367898 16.701305 2.369269 17.00 192.2170
16 1 Ir 77 4.103694 16.701305 2.369269 17.00 192.2170
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 500
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-09
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 280 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 128 processors
PW_GRID| Real space group dimensions 128 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 350.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -45 44 Points: 90
PW_GRID| Bounds 2 -216 215 Points: 432
PW_GRID| Bounds 3 -45 44 Points: 90
PW_GRID| Volume element (a.u.^3) 0.1335E-02 Volume (a.u.^3) 4671.8315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 27337.5 27360 27270
PW_GRID| G-Rays 303.8 304 303
PW_GRID| Real Space Points 27337.5 38880 0
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 128 processors
PW_GRID| Real space group dimensions 128 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 116.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -128 127 Points: 256
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.6258E-02 Volume (a.u.^3) 4671.8315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5832.0 6210 5400
PW_GRID| G-Rays 108.0 115 100
PW_GRID| Real Space Points 5832.0 13824 0
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 128 processors
PW_GRID| Real space group dimensions 128 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 38.9
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -15 14 Points: 30
PW_GRID| Bounds 2 -72 71 Points: 144
PW_GRID| Bounds 3 -15 14 Points: 30
PW_GRID| Volume element (a.u.^3) 0.3605E-01 Volume (a.u.^3) 4671.8315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1012.5 1200 810
PW_GRID| G-Rays 33.8 40 27
PW_GRID| Real Space Points 1012.5 4320 0
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 128 processors
PW_GRID| Real space group dimensions 128 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 13.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -9 8 Points: 18
PW_GRID| Bounds 2 -40 40 Points: 81
PW_GRID| Bounds 3 -9 8 Points: 18
PW_GRID| Volume element (a.u.^3) 0.1780 Volume (a.u.^3) 4671.8315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 205.0 288 108
PW_GRID| G-Rays 11.4 16 6
PW_GRID| Real Space Points 205.0 1458 0
PW_GRID| Information for grid number 5
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 128 processors
PW_GRID| Real space group dimensions 128 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 4.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -4 4 Points: 9
PW_GRID| Bounds 2 -24 23 Points: 48
PW_GRID| Bounds 3 -4 4 Points: 9
PW_GRID| Volume element (a.u.^3) 1.202 Volume (a.u.^3) 4671.8315
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 30.4 72 0
PW_GRID| G-Rays 3.4 8 0
PW_GRID| Real Space Points 30.4 432 0
POISSON| Solver WAVELET
POISSON| Wavelet| Scaling function 40
POISSON| Periodicity XZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -45 44 Points: 90
RS_GRID| Bounds 2 -216 215 Points: 432
RS_GRID| Bounds 3 -45 44 Points: 90
RS_GRID| Real space distribution over 128 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 53
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 109.4 110 109
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -128 127 Points: 256
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space distribution over 128 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 45
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 92.0 92 92
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -15 14 Points: 30
RS_GRID| Bounds 2 -72 71 Points: 144
RS_GRID| Bounds 3 -15 14 Points: 30
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -9 8 Points: 18
RS_GRID| Bounds 2 -40 40 Points: 81
RS_GRID| Bounds 3 -9 8 Points: 18
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -4 4 Points: 9
RS_GRID| Bounds 2 -24 23 Points: 48
RS_GRID| Bounds 3 -4 4 Points: 9
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
KPOINTS| Number of kpoint groups 4
KPOINTS| Size of each kpoint group 32
KPOINTS| Number of kpoints per group 5
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:280 :: User requested to restart the ***
*** wavefunction from the file named: ***
*** run-hBN_Ir111-12-on-11-origin_stacking_none-RESTART.wfn. This file ***
*** does not exist. Please check the existence of the file or change ***
*** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation ***
*** continues using ATOMIC GUESS. ***
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Ir
Electronic structure
Total number of core electrons 60.00
Total number of valence electrons 17.00
Total number of electrons 77.00
Multiplicity not specified
S [ 2.00 2.00 2.00 2.00] 2.00 2.00
P [ 6.00 6.00 6.00] 6.00
D [ 10.00 10.00] 7.00
F [ 14.00]
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.939577E-01 -104.857217944989
2 0.115241 -104.860356983224
3 0.753673E-02 -104.863233536181
4 0.231094E-03 -104.863247124876
5 0.122493E-05 -104.863247137048
6 0.612476E-06 -104.863247137048
Energy components [Hartree] Total Energy :: -104.863247137048
Band Energy :: -21.534678797955
Kinetic Energy :: 32.824644711529
Potential Energy :: -137.687891848577
Virial (-V/T) :: 4.194649875379
Core Energy :: -181.253129295762
XC Energy :: -10.091749613304
Coulomb Energy :: 86.481631772019
Total Pseudopotential Energy :: -214.172733234681
Local Pseudopotential Energy :: -204.225399128113
Nonlocal Pseudopotential Energy :: -9.947334106568
Confinement :: 0.949592273893
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -3.573104 -97.229096
2 0 2.000 -0.219614 -5.976001
1 1 6.000 -2.033734 -55.340723
1 2 7.000 -0.249548 -6.790554
Total Electron Density at R=0: 0.022320
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
272 272.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.20E+00 1.5 1.57771877 -1660.1911872653 -1.66E+03
2 Broy./Diag. 0.20E+00 1.6 0.19217993 -1617.9587269668 4.22E+01
3 Broy./Diag. 0.20E+00 1.6 0.63073684 -1653.0095439777 -3.51E+01
4 Broy./Diag. 0.20E+00 1.6 0.01487720 -1673.8224508131 -2.08E+01
5 Broy./Diag. 0.20E+00 1.6 0.03769345 -1669.5406818069 4.28E+00
6 Broy./Diag. 0.20E+00 1.6 0.01140233 -1667.4198077876 2.12E+00
7 Broy./Diag. 0.20E+00 1.6 0.00631142 -1667.2839283055 1.36E-01
8 Broy./Diag. 0.20E+00 1.6 0.01078891 -1667.3918549861 -1.08E-01
9 Broy./Diag. 0.20E+00 1.6 0.00830245 -1667.4753790641 -8.35E-02
10 Broy./Diag. 0.20E+00 1.6 0.00065503 -1667.4973384857 -2.20E-02
11 Broy./Diag. 0.20E+00 1.6 0.00138976 -1667.5007790608 -3.44E-03
12 Broy./Diag. 0.20E+00 1.6 0.00029039 -1667.4385649497 6.22E-02
13 Broy./Diag. 0.20E+00 1.6 0.00134038 -1667.4394767762 -9.12E-04
14 Broy./Diag. 0.20E+00 1.6 0.00045341 -1667.4283048248 1.12E-02
15 Broy./Diag. 0.20E+00 1.6 0.00052760 -1667.4266560177 1.65E-03
16 Broy./Diag. 0.20E+00 1.6 0.00033345 -1667.4088142742 1.78E-02
17 Broy./Diag. 0.20E+00 1.6 0.00018372 -1667.3950282707 1.38E-02
18 Broy./Diag. 0.20E+00 1.6 0.00016358 -1667.3994206209 -4.39E-03
19 Broy./Diag. 0.20E+00 1.6 0.00008289 -1667.4055002053 -6.08E-03
20 Broy./Diag. 0.20E+00 1.6 0.00007666 -1667.4076793689 -2.18E-03
21 Broy./Diag. 0.20E+00 1.6 0.00007898 -1667.4075278112 1.52E-04
22 Broy./Diag. 0.20E+00 1.6 0.00006136 -1667.4057839836 1.74E-03
23 Broy./Diag. 0.20E+00 1.6 0.00002887 -1667.4042314876 1.55E-03
24 Broy./Diag. 0.20E+00 1.6 0.00001573 -1667.4049237610 -6.92E-04
25 Broy./Diag. 0.20E+00 1.6 0.00001832 -1667.4050101017 -8.63E-05
26 Broy./Diag. 0.20E+00 1.6 0.00000678 -1667.4047599324 2.50E-04
27 Broy./Diag. 0.20E+00 1.6 0.00000634 -1667.4045751175 1.85E-04
28 Broy./Diag. 0.20E+00 1.7 0.00000458 -1667.4044263743 1.49E-04
29 Broy./Diag. 0.20E+00 1.6 0.00000504 -1667.4045086641 -8.23E-05
30 Broy./Diag. 0.20E+00 1.6 0.00000574 -1667.4046772331 -1.69E-04
31 Broy./Diag. 0.20E+00 1.6 0.00000430 -1667.4047532080 -7.60E-05
32 Broy./Diag. 0.20E+00 1.6 0.00000392 -1667.4046829829 7.02E-05
33 Broy./Diag. 0.20E+00 1.6 0.00000172 -1667.4044994220 1.84E-04
34 Broy./Diag. 0.20E+00 1.6 0.00000055 -1667.4043369501 1.62E-04
35 Broy./Diag. 0.20E+00 1.6 0.00000108 -1667.4043179337 1.90E-05
36 Broy./Diag. 0.20E+00 1.6 0.00000124 -1667.4043631832 -4.52E-05
37 Broy./Diag. 0.20E+00 1.6 0.00000069 -1667.4044044878 -4.13E-05
38 Broy./Diag. 0.20E+00 1.6 0.00000086 -1667.4044351294 -3.06E-05
39 Broy./Diag. 0.20E+00 1.6 0.00000034 -1667.4044275012 7.63E-06
40 Broy./Diag. 0.20E+00 1.6 0.00000022 -1667.4044120490 1.55E-05
41 Broy./Diag. 0.20E+00 1.6 0.00000056 -1667.4043913303 2.07E-05
42 Broy./Diag. 0.20E+00 1.6 0.00000091 -1667.4043905200 8.10E-07
43 Broy./Diag. 0.20E+00 1.6 0.00000038 -1667.4044080329 -1.75E-05
44 Broy./Diag. 0.20E+00 1.6 0.00000030 -1667.4044120039 -3.97E-06
45 Broy./Diag. 0.20E+00 1.6 0.00000019 -1667.4044004693 1.15E-05
46 Broy./Diag. 0.20E+00 1.6 0.00000006 -1667.4043900590 1.04E-05
47 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.4043895290 5.30E-07
48 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.4043898632 -3.34E-07
49 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.4043908694 -1.01E-06
50 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.4043919198 -1.05E-06
51 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.4043920746 -1.55E-07
52 Broy./Diag. 0.20E+00 1.6 3.4467E-09 -1667.4043920756 -9.55E-10
53 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.4043919468 1.29E-07
54 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.4043917870 1.60E-07
55 Broy./Diag. 0.20E+00 1.6 5.5834E-09 -1667.4043917883 -1.26E-09
56 Broy./Diag. 0.20E+00 1.6 4.8287E-09 -1667.4043919412 -1.53E-07
57 Broy./Diag. 0.20E+00 1.6 3.6137E-09 -1667.4043920442 -1.03E-07
58 Broy./Diag. 0.20E+00 1.6 3.2825E-09 -1667.4043919597 8.45E-08
59 Broy./Diag. 0.20E+00 1.6 8.8629E-10 -1667.4043918759 8.38E-08
*** SCF run converged in 59 steps ***
Electronic density on regular grids: -271.9999999957 0.0000000043
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000145
Total charge density g-space grids: -0.0000000145
Overlap energy of the core charge distribution: 0.00000000357369
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 585.42880628618593
Hartree energy: 477.06938171417528
Exchange-correlation energy: -173.54941662199309
Dispersion energy: 1.30752460775395
Electronic entropic energy: -0.00124244910447
Fermi energy: -0.19263618335384
Total energy: -1667.40439187590619
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.024687 -0.024687
2 Ir 1 17.024687 -0.024687
3 Ir 1 17.024687 -0.024687
4 Ir 1 17.024687 -0.024687
5 Ir 1 16.975313 0.024687
6 Ir 1 16.975313 0.024687
7 Ir 1 16.975313 0.024687
8 Ir 1 16.975313 0.024687
9 Ir 1 16.975313 0.024687
10 Ir 1 16.975313 0.024687
11 Ir 1 16.975313 0.024687
12 Ir 1 16.975313 0.024687
13 Ir 1 17.024687 -0.024687
14 Ir 1 17.024687 -0.024687
15 Ir 1 17.024687 -0.024687
16 Ir 1 17.024687 -0.024687
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.011 -0.011
2 Ir 1 17.000 17.011 -0.011
3 Ir 1 17.000 17.011 -0.011
4 Ir 1 17.000 17.011 -0.011
5 Ir 1 17.000 16.989 0.011
6 Ir 1 17.000 16.989 0.011
7 Ir 1 17.000 16.989 0.011
8 Ir 1 17.000 16.989 0.011
9 Ir 1 17.000 16.989 0.011
10 Ir 1 17.000 16.989 0.011
11 Ir 1 17.000 16.989 0.011
12 Ir 1 17.000 16.989 0.011
13 Ir 1 17.000 17.011 -0.011
14 Ir 1 17.000 17.011 -0.011
15 Ir 1 17.000 17.011 -0.011
16 Ir 1 17.000 17.011 -0.011
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.404391916466921
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -1667.4043919165
Used time = 97.532
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 1.94269315 -1670.5924439376 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 1.78204167 -1684.1123104816 -1.35E+01
3 Broy./Diag. 0.20E+00 1.6 0.90485619 -1677.1115681129 7.00E+00
4 Broy./Diag. 0.20E+00 1.6 0.42177281 -1670.2865789919 6.82E+00
5 Broy./Diag. 0.20E+00 1.6 0.09973432 -1669.4847473180 8.02E-01
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
6 Broy./Diag. 0.20E+00 1.6 0.24057879 -1668.9194230935 5.65E-01
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
7 Broy./Diag. 0.20E+00 1.6 0.04859672 -1667.2677642314 1.65E+00
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
8 Broy./Diag. 0.20E+00 1.6 0.05149559 -1667.3463355118 -7.86E-02
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
9 Broy./Diag. 0.20E+00 1.6 0.04474831 -1667.2697466837 7.66E-02
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
10 Broy./Diag. 0.20E+00 1.6 0.02973708 -1667.4328583728 -1.63E-01
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
11 Broy./Diag. 0.20E+00 1.6 0.01023014 -1667.6447374696 -2.12E-01
12 Broy./Diag. 0.20E+00 1.6 0.00688866 -1667.5893281109 5.54E-02
13 Broy./Diag. 0.20E+00 1.6 0.00363921 -1667.5032730407 8.61E-02
14 Broy./Diag. 0.20E+00 1.6 0.00351929 -1667.4769553022 2.63E-02
15 Broy./Diag. 0.20E+00 1.6 0.00222826 -1667.4849783297 -8.02E-03
16 Broy./Diag. 0.20E+00 1.6 0.00331739 -1667.5225321075 -3.76E-02
17 Broy./Diag. 0.20E+00 1.6 0.00196088 -1667.5435508293 -2.10E-02
18 Broy./Diag. 0.20E+00 1.6 0.00132448 -1667.5257337643 1.78E-02
19 Broy./Diag. 0.20E+00 1.6 0.00115141 -1667.4940683112 3.17E-02
20 Broy./Diag. 0.20E+00 1.6 0.00041786 -1667.4552498828 3.88E-02
21 Broy./Diag. 0.20E+00 1.6 0.00053242 -1667.4560485195 -7.99E-04
22 Broy./Diag. 0.20E+00 1.6 0.00035566 -1667.4694990854 -1.35E-02
23 Broy./Diag. 0.20E+00 1.6 0.00024008 -1667.4738500920 -4.35E-03
24 Broy./Diag. 0.20E+00 1.6 0.00027891 -1667.4711124063 2.74E-03
25 Broy./Diag. 0.20E+00 1.6 0.00019313 -1667.4699696856 1.14E-03
26 Broy./Diag. 0.20E+00 1.6 0.00010096 -1667.4717598962 -1.79E-03
27 Broy./Diag. 0.20E+00 1.6 0.00012413 -1667.4738039161 -2.04E-03
28 Broy./Diag. 0.20E+00 1.6 0.00009880 -1667.4751279213 -1.32E-03
29 Broy./Diag. 0.20E+00 1.6 0.00012982 -1667.4755604072 -4.32E-04
30 Broy./Diag. 0.20E+00 1.6 0.00006426 -1667.4759681320 -4.08E-04
31 Broy./Diag. 0.20E+00 1.6 0.00004629 -1667.4752842479 6.84E-04
32 Broy./Diag. 0.20E+00 1.6 0.00002943 -1667.4750809094 2.03E-04
33 Broy./Diag. 0.20E+00 1.6 0.00003600 -1667.4758530330 -7.72E-04
34 Broy./Diag. 0.20E+00 1.6 0.00001788 -1667.4768856629 -1.03E-03
35 Broy./Diag. 0.20E+00 1.6 0.00002241 -1667.4768744969 1.12E-05
36 Broy./Diag. 0.20E+00 1.6 0.00001661 -1667.4765174425 3.57E-04
37 Broy./Diag. 0.20E+00 1.6 0.00000799 -1667.4762753088 2.42E-04
38 Broy./Diag. 0.20E+00 1.6 0.00001022 -1667.4762998333 -2.45E-05
39 Broy./Diag. 0.20E+00 1.6 0.00000704 -1667.4764300075 -1.30E-04
40 Broy./Diag. 0.20E+00 1.6 0.00000518 -1667.4765178176 -8.78E-05
41 Broy./Diag. 0.20E+00 1.6 0.00000511 -1667.4766037114 -8.59E-05
42 Broy./Diag. 0.20E+00 1.6 0.00000321 -1667.4766064793 -2.77E-06
43 Broy./Diag. 0.20E+00 1.6 0.00000165 -1667.4765499329 5.65E-05
44 Broy./Diag. 0.20E+00 1.6 0.00000177 -1667.4765133830 3.65E-05
45 Broy./Diag. 0.20E+00 1.6 0.00000103 -1667.4765142776 -8.95E-07
46 Broy./Diag. 0.20E+00 1.6 0.00000139 -1667.4765300313 -1.58E-05
47 Broy./Diag. 0.20E+00 1.6 0.00000060 -1667.4765467138 -1.67E-05
48 Broy./Diag. 0.20E+00 1.6 0.00000082 -1667.4765480576 -1.34E-06
49 Broy./Diag. 0.20E+00 1.6 0.00000060 -1667.4765458303 2.23E-06
50 Broy./Diag. 0.20E+00 1.6 0.00000048 -1667.4765439625 1.87E-06
51 Broy./Diag. 0.20E+00 1.6 0.00000032 -1667.4765464525 -2.49E-06
52 Broy./Diag. 0.20E+00 1.6 0.00000023 -1667.4765511197 -4.67E-06
53 Broy./Diag. 0.20E+00 1.6 0.00000018 -1667.4765570096 -5.89E-06
54 Broy./Diag. 0.20E+00 1.6 0.00000015 -1667.4765604770 -3.47E-06
55 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.4765612171 -7.40E-07
56 Broy./Diag. 0.20E+00 1.6 0.00000010 -1667.4765605970 6.20E-07
57 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.4765603054 2.92E-07
58 Broy./Diag. 0.20E+00 1.6 0.00000006 -1667.4765609864 -6.81E-07
59 Broy./Diag. 0.20E+00 1.6 0.00000006 -1667.4765620646 -1.08E-06
60 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.4765621191 -5.45E-08
61 Broy./Diag. 0.20E+00 1.7 0.00000003 -1667.4765619952 1.24E-07
62 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.4765616019 3.93E-07
63 Broy./Diag. 0.20E+00 1.6 9.1808E-09 -1667.4765612678 3.34E-07
64 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.4765612062 6.16E-08
65 Broy./Diag. 0.20E+00 1.6 8.5523E-09 -1667.4765613361 -1.30E-07
66 Broy./Diag. 0.20E+00 1.6 6.9183E-09 -1667.4765615079 -1.72E-07
67 Broy./Diag. 0.20E+00 1.6 7.9760E-09 -1667.4765615746 -6.68E-08
68 Broy./Diag. 0.20E+00 1.6 4.6015E-09 -1667.4765614944 8.02E-08
69 Broy./Diag. 0.20E+00 1.6 4.7642E-09 -1667.4765613552 1.39E-07
70 Broy./Diag. 0.20E+00 1.6 4.8992E-09 -1667.4765612773 7.79E-08
71 Broy./Diag. 0.20E+00 1.6 4.6535E-09 -1667.4765612550 2.23E-08
72 Broy./Diag. 0.20E+00 1.6 2.7143E-09 -1667.4765612902 -3.52E-08
73 Broy./Diag. 0.20E+00 1.6 1.4322E-09 -1667.4765613147 -2.45E-08
74 Broy./Diag. 0.20E+00 1.6 1.1358E-09 -1667.4765613268 -1.21E-08
75 Broy./Diag. 0.20E+00 1.6 9.6145E-10 -1667.4765613245 2.26E-09
*** SCF run converged in 75 steps ***
Electronic density on regular grids: -271.9999999951 0.0000000049
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000139
Total charge density g-space grids: -0.0000000139
Overlap energy of the core charge distribution: 0.00000000259876
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 584.29557615841907
Hartree energy: 477.79055754631963
Exchange-correlation energy: -173.22406806242719
Dispersion energy: 1.32209305793328
Electronic entropic energy: -0.00127461088737
Fermi energy: -0.18871564908390
Total energy: -1667.47656132454108
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.021359 -0.021359
2 Ir 1 17.021359 -0.021359
3 Ir 1 17.021356 -0.021356
4 Ir 1 17.021357 -0.021357
5 Ir 1 16.978640 0.021360
6 Ir 1 16.978642 0.021358
7 Ir 1 16.978643 0.021357
8 Ir 1 16.978643 0.021357
9 Ir 1 16.978643 0.021357
10 Ir 1 16.978643 0.021357
11 Ir 1 16.978641 0.021359
12 Ir 1 16.978641 0.021359
13 Ir 1 17.021357 -0.021357
14 Ir 1 17.021356 -0.021356
15 Ir 1 17.021359 -0.021359
16 Ir 1 17.021360 -0.021360
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.010 -0.010
2 Ir 1 17.000 17.010 -0.010
3 Ir 1 17.000 17.010 -0.010
4 Ir 1 17.000 17.010 -0.010
5 Ir 1 17.000 16.990 0.010
6 Ir 1 17.000 16.990 0.010
7 Ir 1 17.000 16.990 0.010
8 Ir 1 17.000 16.990 0.010
9 Ir 1 17.000 16.990 0.010
10 Ir 1 17.000 16.990 0.010
11 Ir 1 17.000 16.990 0.010
12 Ir 1 17.000 16.990 0.010
13 Ir 1 17.000 17.010 -0.010
14 Ir 1 17.000 17.010 -0.010
15 Ir 1 17.000 17.010 -0.010
16 Ir 1 17.000 17.010 -0.010
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.476561324845989
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -1667.4765613248
Real energy change = -0.0721694084
Predicted change in energy = -0.0544790192
Scaling factor = 0.0000000000
Step size = 0.2611848693
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 122.404
Convergence check :
Max. step size = 0.2611848693
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1466043136
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0141384755
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0096015179
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.18824073 -1667.6347471246 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.10695904 -1671.2053616119 -3.57E+00
3 Broy./Diag. 0.20E+00 1.6 0.05723240 -1669.9144125674 1.29E+00
4 Broy./Diag. 0.20E+00 1.6 0.01975653 -1668.8053404732 1.11E+00
5 Broy./Diag. 0.20E+00 1.6 0.01375897 -1668.3531757949 4.52E-01
6 Broy./Diag. 0.20E+00 1.6 0.00468940 -1667.7405132046 6.13E-01
7 Broy./Diag. 0.20E+00 1.6 0.00478810 -1667.7339909245 6.52E-03
8 Broy./Diag. 0.20E+00 1.6 0.00264467 -1667.7131091909 2.09E-02
9 Broy./Diag. 0.20E+00 1.6 0.00084909 -1667.6075830170 1.06E-01
10 Broy./Diag. 0.20E+00 1.6 0.00168568 -1667.5882962158 1.93E-02
11 Broy./Diag. 0.20E+00 1.6 0.00049275 -1667.5337863561 5.45E-02
12 Broy./Diag. 0.20E+00 1.6 0.00119809 -1667.5698583319 -3.61E-02
13 Broy./Diag. 0.20E+00 1.6 0.00041102 -1667.5648214464 5.04E-03
14 Broy./Diag. 0.20E+00 1.6 0.00034356 -1667.5502034311 1.46E-02
15 Broy./Diag. 0.20E+00 1.6 0.00042176 -1667.5316890155 1.85E-02
16 Broy./Diag. 0.20E+00 1.6 0.00010964 -1667.5236409924 8.05E-03
17 Broy./Diag. 0.20E+00 1.6 0.00014936 -1667.5236136967 2.73E-05
18 Broy./Diag. 0.20E+00 1.6 0.00007962 -1667.5297185032 -6.10E-03
19 Broy./Diag. 0.20E+00 1.6 0.00007560 -1667.5348812706 -5.16E-03
20 Broy./Diag. 0.20E+00 1.6 0.00004866 -1667.5369209796 -2.04E-03
21 Broy./Diag. 0.20E+00 1.6 0.00003743 -1667.5334927330 3.43E-03
22 Broy./Diag. 0.20E+00 1.6 0.00001843 -1667.5321675334 1.33E-03
23 Broy./Diag. 0.20E+00 1.6 0.00004098 -1667.5335608752 -1.39E-03
24 Broy./Diag. 0.20E+00 1.6 0.00001694 -1667.5349872542 -1.43E-03
25 Broy./Diag. 0.20E+00 1.6 0.00002904 -1667.5349094829 7.78E-05
26 Broy./Diag. 0.20E+00 1.6 0.00001796 -1667.5347257209 1.84E-04
27 Broy./Diag. 0.20E+00 1.6 0.00001930 -1667.5346502251 7.55E-05
28 Broy./Diag. 0.20E+00 1.6 0.00001202 -1667.5345685248 8.17E-05
29 Broy./Diag. 0.20E+00 1.6 0.00001080 -1667.5345351578 3.34E-05
30 Broy./Diag. 0.20E+00 1.6 0.00000678 -1667.5346001697 -6.50E-05
31 Broy./Diag. 0.20E+00 1.6 0.00000397 -1667.5346420283 -4.19E-05
32 Broy./Diag. 0.20E+00 1.6 0.00000206 -1667.5346673536 -2.53E-05
33 Broy./Diag. 0.20E+00 1.6 0.00000470 -1667.5346255153 4.18E-05
34 Broy./Diag. 0.20E+00 1.6 0.00000089 -1667.5345582494 6.73E-05
35 Broy./Diag. 0.20E+00 1.6 0.00000273 -1667.5345186253 3.96E-05
36 Broy./Diag. 0.20E+00 1.6 0.00000124 -1667.5345573855 -3.88E-05
37 Broy./Diag. 0.20E+00 1.6 0.00000175 -1667.5346114488 -5.41E-05
38 Broy./Diag. 0.20E+00 1.6 0.00000075 -1667.5346625679 -5.11E-05
39 Broy./Diag. 0.20E+00 1.6 0.00000031 -1667.5346777332 -1.52E-05
40 Broy./Diag. 0.20E+00 1.6 0.00000039 -1667.5346721650 5.57E-06
41 Broy./Diag. 0.20E+00 1.6 0.00000021 -1667.5346672852 4.88E-06
42 Broy./Diag. 0.20E+00 1.6 0.00000020 -1667.5346623420 4.94E-06
43 Broy./Diag. 0.20E+00 1.6 0.00000022 -1667.5346641181 -1.78E-06
44 Broy./Diag. 0.20E+00 1.6 0.00000011 -1667.5346703976 -6.28E-06
45 Broy./Diag. 0.20E+00 1.6 0.00000011 -1667.5346705983 -2.01E-07
46 Broy./Diag. 0.20E+00 1.6 0.00000008 -1667.5346699697 6.29E-07
47 Broy./Diag. 0.20E+00 1.6 0.00000008 -1667.5346712575 -1.29E-06
48 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.5346720746 -8.17E-07
49 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.5346718490 2.26E-07
50 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.5346718027 4.64E-08
51 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.5346721948 -3.92E-07
52 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.5346724128 -2.18E-07
53 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.5346723470 6.59E-08
54 Broy./Diag. 0.20E+00 1.6 8.6815E-09 -1667.5346723195 2.75E-08
55 Broy./Diag. 0.20E+00 1.6 4.9413E-09 -1667.5346720877 2.32E-07
56 Broy./Diag. 0.20E+00 1.6 6.2500E-09 -1667.5346719579 1.30E-07
57 Broy./Diag. 0.20E+00 1.6 6.3377E-09 -1667.5346720120 -5.40E-08
58 Broy./Diag. 0.20E+00 1.6 7.0453E-09 -1667.5346720807 -6.87E-08
59 Broy./Diag. 0.20E+00 1.6 4.0446E-09 -1667.5346720331 4.76E-08
60 Broy./Diag. 0.20E+00 1.6 2.6014E-09 -1667.5346720085 2.46E-08
61 Broy./Diag. 0.20E+00 1.6 2.7854E-09 -1667.5346720197 -1.12E-08
62 Broy./Diag. 0.20E+00 1.6 2.3173E-09 -1667.5346719968 2.29E-08
63 Broy./Diag. 0.20E+00 1.6 2.1764E-09 -1667.5346719582 3.86E-08
64 Broy./Diag. 0.20E+00 1.6 1.0072E-09 -1667.5346719745 -1.63E-08
65 Broy./Diag. 0.20E+00 1.6 8.6816E-10 -1667.5346719846 -1.01E-08
*** SCF run converged in 65 steps ***
Electronic density on regular grids: -271.9999999973 0.0000000027
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000160
Total charge density g-space grids: -0.0000000160
Overlap energy of the core charge distribution: 0.00000000221395
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.25678766300859
Hartree energy: 478.45802642350793
Exchange-correlation energy: -172.92247686357794
Dispersion energy: 1.33400038269709
Electronic entropic energy: -0.00156417593330
Fermi energy: -0.18834821855682
Total energy: -1667.53467198457611
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.016960 -0.016960
2 Ir 1 17.016964 -0.016964
3 Ir 1 17.016965 -0.016965
4 Ir 1 17.016965 -0.016965
5 Ir 1 16.983040 0.016960
6 Ir 1 16.983042 0.016958
7 Ir 1 16.983034 0.016966
8 Ir 1 16.983030 0.016970
9 Ir 1 16.983036 0.016964
10 Ir 1 16.983037 0.016963
11 Ir 1 16.983036 0.016964
12 Ir 1 16.983037 0.016963
13 Ir 1 17.016968 -0.016968
14 Ir 1 17.016964 -0.016964
15 Ir 1 17.016961 -0.016961
16 Ir 1 17.016962 -0.016962
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.007 -0.007
2 Ir 1 17.000 17.007 -0.007
3 Ir 1 17.000 17.007 -0.007
4 Ir 1 17.000 17.007 -0.007
5 Ir 1 17.000 16.993 0.007
6 Ir 1 17.000 16.993 0.007
7 Ir 1 17.000 16.993 0.007
8 Ir 1 17.000 16.993 0.007
9 Ir 1 17.000 16.993 0.007
10 Ir 1 17.000 16.993 0.007
11 Ir 1 17.000 16.993 0.007
12 Ir 1 17.000 16.993 0.007
13 Ir 1 17.000 17.007 -0.007
14 Ir 1 17.000 17.007 -0.007
15 Ir 1 17.000 17.007 -0.007
16 Ir 1 17.000 17.007 -0.007
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.534671974891808
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -1667.5346719749
Real energy change = -0.0581106500
Predicted change in energy = -0.0427888169
Scaling factor = 0.0000000000
Step size = 0.3444512588
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 105.950
Convergence check :
Max. step size = 0.3444512588
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.2074142786
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0114726759
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0060969623
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.99629
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.10882943 -1667.6980008073 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.08672549 -1669.8211118661 -2.12E+00
3 Broy./Diag. 0.20E+00 1.6 0.02348759 -1669.0476926103 7.73E-01
4 Broy./Diag. 0.20E+00 1.6 0.00728425 -1668.4022004154 6.45E-01
5 Broy./Diag. 0.20E+00 1.6 0.00332686 -1667.9435088736 4.59E-01
6 Broy./Diag. 0.20E+00 1.6 0.00226719 -1667.7571651697 1.86E-01
7 Broy./Diag. 0.20E+00 1.6 0.00277743 -1667.7006255694 5.65E-02
8 Broy./Diag. 0.20E+00 1.6 0.00061457 -1667.6343963239 6.62E-02
9 Broy./Diag. 0.20E+00 1.6 0.00075885 -1667.6135532281 2.08E-02
10 Broy./Diag. 0.20E+00 1.6 0.00043623 -1667.5880167709 2.55E-02
11 Broy./Diag. 0.20E+00 1.6 0.00092895 -1667.5951310716 -7.11E-03
12 Broy./Diag. 0.20E+00 1.6 0.00032128 -1667.5930566192 2.07E-03
13 Broy./Diag. 0.20E+00 1.6 0.00035875 -1667.5836996277 9.36E-03
14 Broy./Diag. 0.20E+00 1.6 0.00013626 -1667.5726858917 1.10E-02
15 Broy./Diag. 0.20E+00 1.6 0.00016883 -1667.5697937610 2.89E-03
16 Broy./Diag. 0.20E+00 1.6 0.00011586 -1667.5681974872 1.60E-03
17 Broy./Diag. 0.20E+00 1.6 0.00012577 -1667.5681599478 3.75E-05
18 Broy./Diag. 0.20E+00 1.6 0.00009099 -1667.5706300640 -2.47E-03
19 Broy./Diag. 0.20E+00 1.6 0.00009340 -1667.5755414882 -4.91E-03
20 Broy./Diag. 0.20E+00 1.6 0.00002103 -1667.5788584746 -3.32E-03
21 Broy./Diag. 0.20E+00 1.6 0.00003287 -1667.5761999826 2.66E-03
22 Broy./Diag. 0.20E+00 1.6 0.00000630 -1667.5748050845 1.39E-03
23 Broy./Diag. 0.20E+00 1.6 0.00001772 -1667.5750014234 -1.96E-04
24 Broy./Diag. 0.20E+00 1.6 0.00001387 -1667.5752975722 -2.96E-04
25 Broy./Diag. 0.20E+00 1.6 0.00001060 -1667.5757707833 -4.73E-04
26 Broy./Diag. 0.20E+00 1.6 0.00001163 -1667.5760100884 -2.39E-04
27 Broy./Diag. 0.20E+00 1.6 0.00000592 -1667.5759227364 8.74E-05
28 Broy./Diag. 0.20E+00 1.6 0.00000976 -1667.5756860546 2.37E-04
29 Broy./Diag. 0.20E+00 1.6 0.00000609 -1667.5755603477 1.26E-04
30 Broy./Diag. 0.20E+00 1.6 0.00000565 -1667.5755823218 -2.20E-05
31 Broy./Diag. 0.20E+00 1.7 0.00000185 -1667.5758154920 -2.33E-04
32 Broy./Diag. 0.20E+00 1.6 0.00000124 -1667.5758627613 -4.73E-05
33 Broy./Diag. 0.20E+00 1.6 0.00000117 -1667.5757976392 6.51E-05
34 Broy./Diag. 0.20E+00 1.6 0.00000135 -1667.5757230794 7.46E-05
35 Broy./Diag. 0.20E+00 1.6 0.00000062 -1667.5757144160 8.66E-06
36 Broy./Diag. 0.20E+00 1.6 0.00000064 -1667.5757295795 -1.52E-05
37 Broy./Diag. 0.20E+00 1.6 0.00000057 -1667.5757474776 -1.79E-05
38 Broy./Diag. 0.20E+00 1.6 0.00000031 -1667.5757579491 -1.05E-05
39 Broy./Diag. 0.20E+00 1.6 0.00000036 -1667.5757550920 2.86E-06
40 Broy./Diag. 0.20E+00 1.6 0.00000026 -1667.5757507133 4.38E-06
41 Broy./Diag. 0.20E+00 1.6 0.00000013 -1667.5757471132 3.60E-06
42 Broy./Diag. 0.20E+00 1.6 0.00000010 -1667.5757478366 -7.23E-07
43 Broy./Diag. 0.20E+00 1.6 0.00000009 -1667.5757493701 -1.53E-06
44 Broy./Diag. 0.20E+00 1.6 0.00000027 -1667.5757515522 -2.18E-06
45 Broy./Diag. 0.20E+00 1.6 0.00000012 -1667.5757566518 -5.10E-06
46 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.5757584158 -1.76E-06
47 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.5757577638 6.52E-07
48 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.5757563820 1.38E-06
49 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.5757563246 5.74E-08
50 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.5757566894 -3.65E-07
51 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.5757572264 -5.37E-07
52 Broy./Diag. 0.20E+00 1.6 6.8703E-09 -1667.5757577287 -5.02E-07
53 Broy./Diag. 0.20E+00 1.6 6.2212E-09 -1667.5757578031 -7.43E-08
54 Broy./Diag. 0.20E+00 1.6 4.3465E-09 -1667.5757575952 2.08E-07
55 Broy./Diag. 0.20E+00 1.6 6.2018E-09 -1667.5757573225 2.73E-07
56 Broy./Diag. 0.20E+00 1.6 3.2212E-09 -1667.5757570616 2.61E-07
57 Broy./Diag. 0.20E+00 1.6 2.7847E-09 -1667.5757571301 -6.85E-08
58 Broy./Diag. 0.20E+00 1.6 1.6170E-09 -1667.5757571927 -6.26E-08
59 Broy./Diag. 0.20E+00 1.6 1.9235E-09 -1667.5757572055 -1.28E-08
60 Broy./Diag. 0.20E+00 1.6 1.9540E-09 -1667.5757571583 4.72E-08
61 Broy./Diag. 0.20E+00 1.6 1.4892E-09 -1667.5757570929 6.54E-08
62 Broy./Diag. 0.20E+00 1.6 8.1071E-10 -1667.5757570706 2.23E-08
*** SCF run converged in 62 steps ***
Electronic density on regular grids: -271.9999999958 0.0000000042
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000145
Total charge density g-space grids: -0.0000000145
Overlap energy of the core charge distribution: 0.00000000216556
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 582.60069675104398
Hartree energy: 478.88277057567552
Exchange-correlation energy: -172.73988751410519
Dispersion energy: 1.34139748799113
Electronic entropic energy: -0.00128895688377
Fermi energy: -0.18817887252301
Total energy: -1667.57575707061210
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.016971 -0.016971
2 Ir 1 17.016977 -0.016977
3 Ir 1 17.016959 -0.016959
4 Ir 1 17.016950 -0.016950
5 Ir 1 16.983008 0.016992
6 Ir 1 16.983020 0.016980
7 Ir 1 16.983054 0.016946
8 Ir 1 16.983061 0.016939
9 Ir 1 16.983043 0.016957
10 Ir 1 16.983039 0.016961
11 Ir 1 16.983028 0.016972
12 Ir 1 16.983033 0.016967
13 Ir 1 17.016954 -0.016954
14 Ir 1 17.016951 -0.016951
15 Ir 1 17.016976 -0.016976
16 Ir 1 17.016976 -0.016976
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.995 0.005
8 Ir 1 17.000 16.995 0.005
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.005 -0.005
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.575757188325724
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -1667.5757571883
Real energy change = -0.0410852134
Predicted change in energy = -0.0288307947
Scaling factor = 0.9962936438
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 101.762
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.2422734496
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0100280659
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0059915282
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Step is scaled; Scaling factor = 0.94961
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.03653805 -1667.7724311720 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.00824028 -1668.3445666528 -5.72E-01
3 Broy./Diag. 0.20E+00 1.6 0.00282055 -1668.1387952992 2.06E-01
4 Broy./Diag. 0.20E+00 1.6 0.00327775 -1667.8306916725 3.08E-01
5 Broy./Diag. 0.20E+00 1.6 0.00041659 -1667.5895005915 2.41E-01
6 Broy./Diag. 0.20E+00 1.6 0.00069090 -1667.5883536425 1.15E-03
7 Broy./Diag. 0.20E+00 1.6 0.00036405 -1667.6143430156 -2.60E-02
8 Broy./Diag. 0.20E+00 1.6 0.00018790 -1667.6152089245 -8.66E-04
9 Broy./Diag. 0.20E+00 1.6 0.00011093 -1667.6129859114 2.22E-03
10 Broy./Diag. 0.20E+00 1.6 0.00005333 -1667.6094606784 3.53E-03
11 Broy./Diag. 0.20E+00 1.6 0.00013134 -1667.6096858417 -2.25E-04
12 Broy./Diag. 0.20E+00 1.6 0.00017389 -1667.6087826386 9.03E-04
13 Broy./Diag. 0.20E+00 1.6 0.00004893 -1667.6075469537 1.24E-03
14 Broy./Diag. 0.20E+00 1.6 0.00007996 -1667.6059838542 1.56E-03
15 Broy./Diag. 0.20E+00 1.6 0.00000844 -1667.6043126759 1.67E-03
16 Broy./Diag. 0.20E+00 1.6 0.00001741 -1667.6049875951 -6.75E-04
17 Broy./Diag. 0.20E+00 1.6 0.00001242 -1667.6054479089 -4.60E-04
18 Broy./Diag. 0.20E+00 1.6 0.00001231 -1667.6052887789 1.59E-04
19 Broy./Diag. 0.20E+00 1.6 0.00001009 -1667.6052148400 7.39E-05
20 Broy./Diag. 0.20E+00 1.6 0.00001085 -1667.6052341137 -1.93E-05
21 Broy./Diag. 0.20E+00 1.6 0.00000604 -1667.6054376233 -2.04E-04
22 Broy./Diag. 0.20E+00 1.6 0.00000540 -1667.6055921060 -1.54E-04
23 Broy./Diag. 0.20E+00 1.6 0.00000318 -1667.6056993911 -1.07E-04
24 Broy./Diag. 0.20E+00 1.6 0.00000441 -1667.6057215097 -2.21E-05
25 Broy./Diag. 0.20E+00 1.6 0.00000089 -1667.6056958827 2.56E-05
26 Broy./Diag. 0.20E+00 1.6 0.00000258 -1667.6056495270 4.64E-05
27 Broy./Diag. 0.20E+00 1.6 0.00000126 -1667.6056342283 1.53E-05
28 Broy./Diag. 0.20E+00 1.6 0.00000123 -1667.6056686476 -3.44E-05
29 Broy./Diag. 0.20E+00 1.6 0.00000131 -1667.6056867042 -1.81E-05
30 Broy./Diag. 0.20E+00 1.6 0.00000103 -1667.6056863658 3.38E-07
31 Broy./Diag. 0.20E+00 1.6 0.00000039 -1667.6056771804 9.19E-06
32 Broy./Diag. 0.20E+00 1.6 0.00000076 -1667.6056638168 1.34E-05
33 Broy./Diag. 0.20E+00 1.6 0.00000016 -1667.6056552126 8.60E-06
34 Broy./Diag. 0.20E+00 1.6 0.00000027 -1667.6056544870 7.26E-07
35 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.6056586359 -4.15E-06
36 Broy./Diag. 0.20E+00 1.6 0.00000022 -1667.6056616922 -3.06E-06
37 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.6056626049 -9.13E-07
38 Broy./Diag. 0.20E+00 1.6 0.00000006 -1667.6056612963 1.31E-06
39 Broy./Diag. 0.20E+00 1.6 0.00000006 -1667.6056602983 9.98E-07
40 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6056597869 5.11E-07
41 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6056598845 -9.76E-08
42 Broy./Diag. 0.20E+00 1.7 0.00000003 -1667.6056601535 -2.69E-07
43 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6056602600 -1.07E-07
44 Broy./Diag. 0.20E+00 1.6 8.1528E-09 -1667.6056602251 3.49E-08
45 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6056600741 1.51E-07
46 Broy./Diag. 0.20E+00 1.6 4.6415E-09 -1667.6056599091 1.65E-07
47 Broy./Diag. 0.20E+00 1.6 7.4380E-09 -1667.6056597711 1.38E-07
48 Broy./Diag. 0.20E+00 1.6 2.8673E-09 -1667.6056597061 6.50E-08
49 Broy./Diag. 0.20E+00 1.6 3.4884E-09 -1667.6056597917 -8.56E-08
50 Broy./Diag. 0.20E+00 1.6 2.6449E-09 -1667.6056598858 -9.41E-08
51 Broy./Diag. 0.20E+00 1.6 1.6315E-09 -1667.6056599271 -4.14E-08
52 Broy./Diag. 0.20E+00 1.6 2.1012E-09 -1667.6056599205 6.65E-09
53 Broy./Diag. 0.20E+00 1.6 1.7733E-09 -1667.6056598802 4.03E-08
54 Broy./Diag. 0.20E+00 1.6 1.5717E-09 -1667.6056598376 4.27E-08
55 Broy./Diag. 0.20E+00 1.6 6.2450E-10 -1667.6056598122 2.54E-08
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -271.9999999950 0.0000000050
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000138
Total charge density g-space grids: -0.0000000138
Overlap energy of the core charge distribution: 0.00000000219964
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 582.43344770445697
Hartree energy: 478.98227744167389
Exchange-correlation energy: -172.70213610292734
Dispersion energy: 1.34173964448539
Electronic entropic energy: -0.00154308554986
Fermi energy: -0.18805905199549
Total energy: -1667.60565981215564
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.019470 -0.019470
2 Ir 1 17.019469 -0.019469
3 Ir 1 17.019492 -0.019492
4 Ir 1 17.019509 -0.019509
5 Ir 1 16.980617 0.019383
6 Ir 1 16.980607 0.019393
7 Ir 1 16.980459 0.019541
8 Ir 1 16.980377 0.019623
9 Ir 1 16.980482 0.019518
10 Ir 1 16.980518 0.019482
11 Ir 1 16.980542 0.019458
12 Ir 1 16.980518 0.019482
13 Ir 1 17.019560 -0.019560
14 Ir 1 17.019521 -0.019521
15 Ir 1 17.019426 -0.019426
16 Ir 1 17.019432 -0.019432
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.995 0.005
8 Ir 1 17.000 16.995 0.005
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.005 -0.005
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.605659817536662
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -1667.6056598175
Real energy change = -0.0299026292
Predicted change in energy = -0.0212161465
Scaling factor = 0.9496101963
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 90.526
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.2383730498
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0121364205
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0061096585
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Step is scaled; Scaling factor = 0.92167
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.11708813 -1667.9573376856 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.05995134 -1666.7181010951 1.24E+00
3 Broy./Diag. 0.20E+00 1.6 0.02838915 -1667.3975946068 -6.79E-01
4 Broy./Diag. 0.20E+00 1.6 0.00606972 -1667.5245690824 -1.27E-01
5 Broy./Diag. 0.20E+00 1.6 0.00689796 -1667.5754132252 -5.08E-02
6 Broy./Diag. 0.20E+00 1.5 0.00261210 -1667.6496470356 -7.42E-02
7 Broy./Diag. 0.20E+00 1.6 0.00156168 -1667.6048177002 4.48E-02
8 Broy./Diag. 0.20E+00 1.5 0.00040999 -1667.5501470870 5.47E-02
9 Broy./Diag. 0.20E+00 1.6 0.00081241 -1667.5672699638 -1.71E-02
10 Broy./Diag. 0.20E+00 1.6 0.00049590 -1667.6114388078 -4.42E-02
11 Broy./Diag. 0.20E+00 1.6 0.00061457 -1667.6269968928 -1.56E-02
12 Broy./Diag. 0.20E+00 1.6 0.00043185 -1667.6230118914 3.99E-03
13 Broy./Diag. 0.20E+00 1.6 0.00061746 -1667.6289693071 -5.96E-03
14 Broy./Diag. 0.20E+00 1.6 0.00016059 -1667.6308220078 -1.85E-03
15 Broy./Diag. 0.20E+00 1.6 0.00029849 -1667.6355799368 -4.76E-03
16 Broy./Diag. 0.20E+00 1.6 0.00010574 -1667.6354263780 1.54E-04
17 Broy./Diag. 0.20E+00 1.5 0.00008736 -1667.6329901291 2.44E-03
18 Broy./Diag. 0.20E+00 1.6 0.00006942 -1667.6298065706 3.18E-03
19 Broy./Diag. 0.20E+00 1.5 0.00007109 -1667.6298743747 -6.78E-05
20 Broy./Diag. 0.20E+00 1.6 0.00003100 -1667.6294031023 4.71E-04
21 Broy./Diag. 0.20E+00 1.5 0.00003754 -1667.6312236329 -1.82E-03
22 Broy./Diag. 0.20E+00 1.6 0.00001317 -1667.6314430546 -2.19E-04
23 Broy./Diag. 0.20E+00 1.6 0.00002676 -1667.6313660651 7.70E-05
24 Broy./Diag. 0.20E+00 1.6 0.00001075 -1667.6314533740 -8.73E-05
25 Broy./Diag. 0.20E+00 1.6 0.00001065 -1667.6318360085 -3.83E-04
26 Broy./Diag. 0.20E+00 1.5 0.00001993 -1667.6318136977 2.23E-05
27 Broy./Diag. 0.20E+00 1.6 0.00000937 -1667.6315448613 2.69E-04
28 Broy./Diag. 0.20E+00 1.6 0.00001020 -1667.6312912968 2.54E-04
29 Broy./Diag. 0.20E+00 1.5 0.00000894 -1667.6310226168 2.69E-04
30 Broy./Diag. 0.20E+00 1.5 0.00000853 -1667.6309746134 4.80E-05
31 Broy./Diag. 0.20E+00 1.6 0.00000224 -1667.6309903327 -1.57E-05
32 Broy./Diag. 0.20E+00 1.6 0.00000408 -1667.6310351859 -4.49E-05
33 Broy./Diag. 0.20E+00 1.5 0.00000259 -1667.6311093238 -7.41E-05
34 Broy./Diag. 0.20E+00 1.6 0.00000142 -1667.6310953389 1.40E-05
35 Broy./Diag. 0.20E+00 1.5 0.00000142 -1667.6310756181 1.97E-05
36 Broy./Diag. 0.20E+00 1.6 0.00000116 -1667.6310705400 5.08E-06
37 Broy./Diag. 0.20E+00 1.6 0.00000090 -1667.6310932493 -2.27E-05
38 Broy./Diag. 0.20E+00 1.6 0.00000058 -1667.6311050765 -1.18E-05
39 Broy./Diag. 0.20E+00 1.6 0.00000079 -1667.6311061172 -1.04E-06
40 Broy./Diag. 0.20E+00 1.5 0.00000055 -1667.6310966484 9.47E-06
41 Broy./Diag. 0.20E+00 1.6 0.00000027 -1667.6310869949 9.65E-06
42 Broy./Diag. 0.20E+00 1.6 0.00000031 -1667.6310825975 4.40E-06
43 Broy./Diag. 0.20E+00 1.6 0.00000014 -1667.6310819278 6.70E-07
44 Broy./Diag. 0.20E+00 1.6 0.00000020 -1667.6310843908 -2.46E-06
45 Broy./Diag. 0.20E+00 1.5 0.00000010 -1667.6310870001 -2.61E-06
46 Broy./Diag. 0.20E+00 1.6 0.00000008 -1667.6310875811 -5.81E-07
47 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6310887086 -1.13E-06
48 Broy./Diag. 0.20E+00 1.5 0.00000002 -1667.6310885278 1.81E-07
49 Broy./Diag. 0.20E+00 1.5 0.00000004 -1667.6310877756 7.52E-07
50 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6310871984 5.77E-07
51 Broy./Diag. 0.20E+00 1.5 0.00000003 -1667.6310875841 -3.86E-07
52 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6310882133 -6.29E-07
53 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6310889029 -6.90E-07
54 Broy./Diag. 0.20E+00 1.6 7.2254E-09 -1667.6310890244 -1.21E-07
55 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6310889374 8.70E-08
56 Broy./Diag. 0.20E+00 1.5 5.9855E-09 -1667.6310887557 1.82E-07
57 Broy./Diag. 0.20E+00 1.6 5.3161E-09 -1667.6310886466 1.09E-07
58 Broy./Diag. 0.20E+00 1.6 3.4696E-09 -1667.6310885831 6.34E-08
59 Broy./Diag. 0.20E+00 1.6 2.1869E-09 -1667.6310885601 2.31E-08
60 Broy./Diag. 0.20E+00 1.5 2.2155E-09 -1667.6310885717 -1.16E-08
61 Broy./Diag. 0.20E+00 1.6 9.1589E-10 -1667.6310885619 9.78E-09
*** SCF run converged in 61 steps ***
Electronic density on regular grids: -271.9999999947 0.0000000053
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000135
Total charge density g-space grids: -0.0000000135
Overlap energy of the core charge distribution: 0.00000000259677
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 582.72228311435754
Hartree energy: 478.78330996686327
Exchange-correlation energy: -172.81049689610180
Dispersion energy: 1.33469847130855
Electronic entropic energy: -0.00143780444260
Fermi energy: -0.18856401832570
Total energy: -1667.63108856191070
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.024624 -0.024624
2 Ir 1 17.025102 -0.025102
3 Ir 1 17.024881 -0.024881
4 Ir 1 17.024506 -0.024506
5 Ir 1 16.974504 0.025496
6 Ir 1 16.974891 0.025109
7 Ir 1 16.975700 0.024300
8 Ir 1 16.975756 0.024244
9 Ir 1 16.975159 0.024841
10 Ir 1 16.975397 0.024603
11 Ir 1 16.975285 0.024715
12 Ir 1 16.975207 0.024793
13 Ir 1 17.024600 -0.024600
14 Ir 1 17.024331 -0.024331
15 Ir 1 17.024837 -0.024837
16 Ir 1 17.025221 -0.025221
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.995 0.005
8 Ir 1 17.000 16.995 0.005
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.005 -0.005
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.631088544302656
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -1667.6310885443
Real energy change = -0.0254287268
Predicted change in energy = -0.0209783674
Scaling factor = 0.9216737501
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 97.047
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.2510600623
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0170307887
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0077799079
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
Step is scaled; Scaling factor = 0.85571
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.34128995 -1668.1546098164 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.19554530 -1663.2663945890 4.89E+00
3 Broy./Diag. 0.20E+00 1.6 0.13224418 -1665.3518508805 -2.09E+00
4 Broy./Diag. 0.20E+00 1.6 0.04730494 -1666.5927996098 -1.24E+00
5 Broy./Diag. 0.20E+00 1.6 0.04735586 -1666.7809426442 -1.88E-01
6 Broy./Diag. 0.20E+00 1.6 0.02844874 -1667.0881973517 -3.07E-01
7 Broy./Diag. 0.20E+00 1.6 0.00744466 -1667.4654849244 -3.77E-01
8 Broy./Diag. 0.20E+00 1.6 0.00445396 -1667.3512518598 1.14E-01
9 Broy./Diag. 0.20E+00 1.6 0.00193076 -1667.3668091326 -1.56E-02
10 Broy./Diag. 0.20E+00 1.6 0.00417014 -1667.4065811900 -3.98E-02
11 Broy./Diag. 0.20E+00 1.6 0.00257479 -1667.5155686354 -1.09E-01
12 Broy./Diag. 0.20E+00 1.6 0.00143581 -1667.5872767368 -7.17E-02
13 Broy./Diag. 0.20E+00 1.6 0.00205295 -1667.6036649698 -1.64E-02
14 Broy./Diag. 0.20E+00 1.6 0.00169004 -1667.5650166218 3.86E-02
15 Broy./Diag. 0.20E+00 1.6 0.00019562 -1667.5920740766 -2.71E-02
16 Broy./Diag. 0.20E+00 1.6 0.00100652 -1667.5926677460 -5.94E-04
17 Broy./Diag. 0.20E+00 1.6 0.00020425 -1667.5802076657 1.25E-02
18 Broy./Diag. 0.20E+00 1.6 0.00033528 -1667.5851377812 -4.93E-03
19 Broy./Diag. 0.20E+00 1.6 0.00016647 -1667.5912069841 -6.07E-03
20 Broy./Diag. 0.20E+00 1.6 0.00022552 -1667.5856874498 5.52E-03
21 Broy./Diag. 0.20E+00 1.6 0.00017923 -1667.5836132710 2.07E-03
22 Broy./Diag. 0.20E+00 1.6 0.00009147 -1667.5878262095 -4.21E-03
23 Broy./Diag. 0.20E+00 1.6 0.00011091 -1667.5887386587 -9.12E-04
24 Broy./Diag. 0.20E+00 1.6 0.00009187 -1667.5864105516 2.33E-03
25 Broy./Diag. 0.20E+00 1.6 0.00005189 -1667.5863271073 8.34E-05
26 Broy./Diag. 0.20E+00 1.6 0.00005355 -1667.5870619259 -7.35E-04
27 Broy./Diag. 0.20E+00 1.6 0.00007473 -1667.5875875379 -5.26E-04
28 Broy./Diag. 0.20E+00 1.6 0.00003279 -1667.5865177656 1.07E-03
29 Broy./Diag. 0.20E+00 1.6 0.00002087 -1667.5860246661 4.93E-04
30 Broy./Diag. 0.20E+00 1.6 0.00001955 -1667.5857831657 2.42E-04
31 Broy./Diag. 0.20E+00 1.6 0.00001745 -1667.5858368783 -5.37E-05
32 Broy./Diag. 0.20E+00 1.6 0.00000557 -1667.5857297124 1.07E-04
33 Broy./Diag. 0.20E+00 1.6 0.00000987 -1667.5857706349 -4.09E-05
34 Broy./Diag. 0.20E+00 1.6 0.00000596 -1667.5858691847 -9.85E-05
35 Broy./Diag. 0.20E+00 1.6 0.00000717 -1667.5859175273 -4.83E-05
36 Broy./Diag. 0.20E+00 1.6 0.00000230 -1667.5858908497 2.67E-05
37 Broy./Diag. 0.20E+00 1.6 0.00000199 -1667.5858693648 2.15E-05
38 Broy./Diag. 0.20E+00 1.6 0.00000153 -1667.5858465590 2.28E-05
39 Broy./Diag. 0.20E+00 1.6 0.00000073 -1667.5858175946 2.90E-05
40 Broy./Diag. 0.20E+00 1.6 0.00000064 -1667.5858026265 1.50E-05
41 Broy./Diag. 0.20E+00 1.6 0.00000114 -1667.5858065482 -3.92E-06
42 Broy./Diag. 0.20E+00 1.6 0.00000061 -1667.5858280250 -2.15E-05
43 Broy./Diag. 0.20E+00 1.6 0.00000039 -1667.5858326859 -4.66E-06
44 Broy./Diag. 0.20E+00 1.6 0.00000016 -1667.5858377739 -5.09E-06
45 Broy./Diag. 0.20E+00 1.6 0.00000013 -1667.5858352189 2.55E-06
46 Broy./Diag. 0.20E+00 1.6 0.00000008 -1667.5858347548 4.64E-07
47 Broy./Diag. 0.20E+00 1.6 0.00000009 -1667.5858346797 7.51E-08
48 Broy./Diag. 0.20E+00 1.6 0.00000008 -1667.5858354546 -7.75E-07
49 Broy./Diag. 0.20E+00 1.6 0.00000006 -1667.5858375394 -2.08E-06
50 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.5858390894 -1.55E-06
51 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.5858382046 8.85E-07
52 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.5858369652 1.24E-06
53 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.5858367080 2.57E-07
54 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.5858365432 1.65E-07
55 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.5858361201 4.23E-07
56 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.5858358823 2.38E-07
57 Broy./Diag. 0.20E+00 1.6 9.7980E-09 -1667.5858360070 -1.25E-07
58 Broy./Diag. 0.20E+00 1.6 5.7449E-09 -1667.5858359751 3.20E-08
59 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.5858359487 2.64E-08
60 Broy./Diag. 0.20E+00 1.6 4.4072E-09 -1667.5858358345 1.14E-07
61 Broy./Diag. 0.20E+00 1.6 4.5354E-09 -1667.5858357868 4.78E-08
62 Broy./Diag. 0.20E+00 1.6 3.4417E-09 -1667.5858357159 7.09E-08
63 Broy./Diag. 0.20E+00 1.6 9.9845E-10 -1667.5858357042 1.17E-08
*** SCF run converged in 63 steps ***
Electronic density on regular grids: -271.9999999998 0.0000000002
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000185
Total charge density g-space grids: -0.0000000185
Overlap energy of the core charge distribution: 0.00000001003437
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.83855683995750
Hartree energy: 478.06275588497817
Exchange-correlation energy: -173.14744552130506
Dispersion energy: 1.32079554013848
Electronic entropic energy: -0.00105304147856
Fermi energy: -0.18996443635554
Total energy: -1667.58583570417113
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.032691 -0.032691
2 Ir 1 17.032141 -0.032141
3 Ir 1 17.032077 -0.032077
4 Ir 1 17.032998 -0.032998
5 Ir 1 16.969218 0.030782
6 Ir 1 16.968115 0.031885
7 Ir 1 16.966248 0.033752
8 Ir 1 16.966840 0.033160
9 Ir 1 16.970250 0.029750
10 Ir 1 16.968835 0.031165
11 Ir 1 16.968408 0.031592
12 Ir 1 16.970977 0.029023
13 Ir 1 17.030283 -0.030283
14 Ir 1 17.031853 -0.031853
15 Ir 1 17.030391 -0.030391
16 Ir 1 17.028675 -0.028675
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.006 -0.006
2 Ir 1 17.000 17.006 -0.006
3 Ir 1 17.000 17.006 -0.006
4 Ir 1 17.000 17.006 -0.006
5 Ir 1 17.000 16.996 0.004
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.994 0.006
8 Ir 1 17.000 16.995 0.005
9 Ir 1 17.000 16.994 0.006
10 Ir 1 17.000 16.992 0.008
11 Ir 1 17.000 16.992 0.008
12 Ir 1 17.000 16.994 0.006
13 Ir 1 17.000 17.006 -0.006
14 Ir 1 17.000 17.007 -0.007
15 Ir 1 17.000 17.007 -0.007
16 Ir 1 17.000 17.006 -0.006
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.585835716541851
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -1667.5858357165
Real energy change = 0.0452528278
Predicted change in energy = -0.0260645609
Scaling factor = 0.8557061612
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 103.016
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.2721863273
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0989327596
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0396535743
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 7
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.08361760 -1667.8465657072 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.08929608 -1667.8862128614 -3.96E-02
3 Broy./Diag. 0.20E+00 1.6 0.04358920 -1668.0167682843 -1.31E-01
4 Broy./Diag. 0.20E+00 1.6 0.01270933 -1667.9908407099 2.59E-02
5 Broy./Diag. 0.20E+00 1.6 0.01058723 -1667.8381238502 1.53E-01
6 Broy./Diag. 0.20E+00 1.6 0.00194898 -1667.7300855558 1.08E-01
7 Broy./Diag. 0.20E+00 1.6 0.00119136 -1667.6621641632 6.79E-02
8 Broy./Diag. 0.20E+00 1.6 0.00082978 -1667.6234899032 3.87E-02
9 Broy./Diag. 0.20E+00 1.6 0.00050824 -1667.6218040066 1.69E-03
10 Broy./Diag. 0.20E+00 1.6 0.00034998 -1667.6277776987 -5.97E-03
11 Broy./Diag. 0.20E+00 1.6 0.00037869 -1667.6348977659 -7.12E-03
12 Broy./Diag. 0.20E+00 1.6 0.00017301 -1667.6432876179 -8.39E-03
13 Broy./Diag. 0.20E+00 1.6 0.00036398 -1667.6443351332 -1.05E-03
14 Broy./Diag. 0.20E+00 1.6 0.00017558 -1667.6512066778 -6.87E-03
15 Broy./Diag. 0.20E+00 1.6 0.00009148 -1667.6520533523 -8.47E-04
16 Broy./Diag. 0.20E+00 1.6 0.00015298 -1667.6525053265 -4.52E-04
17 Broy./Diag. 0.20E+00 1.6 0.00003446 -1667.6520412668 4.64E-04
18 Broy./Diag. 0.20E+00 1.6 0.00008081 -1667.6515346438 5.07E-04
19 Broy./Diag. 0.20E+00 1.6 0.00003126 -1667.6503689480 1.17E-03
20 Broy./Diag. 0.20E+00 1.6 0.00002725 -1667.6510730689 -7.04E-04
21 Broy./Diag. 0.20E+00 1.6 0.00001633 -1667.6505224436 5.51E-04
22 Broy./Diag. 0.20E+00 1.6 0.00001581 -1667.6502524986 2.70E-04
23 Broy./Diag. 0.20E+00 1.6 0.00001434 -1667.6500716846 1.81E-04
24 Broy./Diag. 0.20E+00 1.6 0.00000937 -1667.6501917253 -1.20E-04
25 Broy./Diag. 0.20E+00 1.6 0.00000811 -1667.6502628586 -7.11E-05
26 Broy./Diag. 0.20E+00 1.6 0.00000505 -1667.6502960505 -3.32E-05
27 Broy./Diag. 0.20E+00 1.6 0.00000444 -1667.6502003643 9.57E-05
28 Broy./Diag. 0.20E+00 1.6 0.00000381 -1667.6500994542 1.01E-04
29 Broy./Diag. 0.20E+00 1.6 0.00000169 -1667.6501341472 -3.47E-05
30 Broy./Diag. 0.20E+00 1.6 0.00000241 -1667.6501505202 -1.64E-05
31 Broy./Diag. 0.20E+00 1.6 0.00000064 -1667.6501503694 1.51E-07
32 Broy./Diag. 0.20E+00 1.6 0.00000135 -1667.6501685878 -1.82E-05
33 Broy./Diag. 0.20E+00 1.6 0.00000158 -1667.6501588250 9.76E-06
34 Broy./Diag. 0.20E+00 1.6 0.00000084 -1667.6501322655 2.66E-05
35 Broy./Diag. 0.20E+00 1.6 0.00000044 -1667.6501209517 1.13E-05
36 Broy./Diag. 0.20E+00 1.6 0.00000056 -1667.6501159420 5.01E-06
37 Broy./Diag. 0.20E+00 1.6 0.00000029 -1667.6501178948 -1.95E-06
38 Broy./Diag. 0.20E+00 1.6 0.00000017 -1667.6501191788 -1.28E-06
39 Broy./Diag. 0.20E+00 1.6 0.00000021 -1667.6501199832 -8.04E-07
40 Broy./Diag. 0.20E+00 1.6 0.00000011 -1667.6501208273 -8.44E-07
41 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.6501216476 -8.20E-07
42 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.6501216885 -4.08E-08
43 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.6501215805 1.08E-07
44 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6501209710 6.09E-07
45 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6501205303 4.41E-07
46 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6501201411 3.89E-07
47 Broy./Diag. 0.20E+00 1.6 8.8419E-09 -1667.6501197538 3.87E-07
48 Broy./Diag. 0.20E+00 1.7 0.00000001 -1667.6501196346 1.19E-07
49 Broy./Diag. 0.20E+00 1.6 9.5011E-09 -1667.6501197344 -9.98E-08
50 Broy./Diag. 0.20E+00 1.6 3.8703E-09 -1667.6501199087 -1.74E-07
51 Broy./Diag. 0.20E+00 1.6 7.4071E-09 -1667.6501200316 -1.23E-07
52 Broy./Diag. 0.20E+00 1.6 2.7830E-09 -1667.6501201114 -7.98E-08
53 Broy./Diag. 0.20E+00 1.6 1.3797E-09 -1667.6501201628 -5.14E-08
54 Broy./Diag. 0.20E+00 1.6 1.7888E-09 -1667.6501201734 -1.06E-08
55 Broy./Diag. 0.20E+00 1.6 2.0779E-09 -1667.6501201582 1.52E-08
56 Broy./Diag. 0.20E+00 1.6 2.0325E-09 -1667.6501201303 2.78E-08
57 Broy./Diag. 0.20E+00 1.6 1.4201E-09 -1667.6501201207 9.67E-09
58 Broy./Diag. 0.20E+00 1.6 1.4064E-09 -1667.6501201173 3.35E-09
59 Broy./Diag. 0.20E+00 1.6 9.3502E-10 -1667.6501201166 6.68E-10
*** SCF run converged in 59 steps ***
Electronic density on regular grids: -271.9999999955 0.0000000045
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000142
Total charge density g-space grids: -0.0000000142
Overlap energy of the core charge distribution: 0.00000000608652
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.61822393273087
Hartree energy: 478.18284589390697
Exchange-correlation energy: -173.10919766398499
Dispersion energy: 1.31831313251661
Electronic entropic energy: -0.00086000140224
Fermi energy: -0.19025542153980
Total energy: -1667.65012011664203
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.030104 -0.030104
2 Ir 1 17.030173 -0.030173
3 Ir 1 17.030924 -0.030924
4 Ir 1 17.030465 -0.030465
5 Ir 1 16.971324 0.028676
6 Ir 1 16.971169 0.028831
7 Ir 1 16.968344 0.031656
8 Ir 1 16.967470 0.032530
9 Ir 1 16.969743 0.030257
10 Ir 1 16.969288 0.030712
11 Ir 1 16.969557 0.030443
12 Ir 1 16.969407 0.030593
13 Ir 1 17.031704 -0.031704
14 Ir 1 17.031362 -0.031362
15 Ir 1 17.029436 -0.029436
16 Ir 1 17.029527 -0.029527
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.006 -0.006
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.994 0.006
8 Ir 1 17.000 16.993 0.007
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.994 0.006
13 Ir 1 17.000 17.006 -0.006
14 Ir 1 17.000 17.006 -0.006
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.650120123749048
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -1667.6501201237
Real energy change = -0.0642844072
Predicted change in energy = -0.0658369490
Scaling factor = 0.8557061612
Step size = 0.3553329867
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 96.690
Convergence check :
Max. step size = 0.3553329867
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1801025106
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0199654428
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0071515334
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.08911776 -1667.7129515219 -1.67E+03
2 Broy./Diag. 0.20E+00 1.5 0.13713923 -1666.5866372110 1.13E+00
3 Broy./Diag. 0.20E+00 1.5 0.07203433 -1666.9616655817 -3.75E-01
4 Broy./Diag. 0.20E+00 1.5 0.01419078 -1667.1499602244 -1.88E-01
5 Broy./Diag. 0.20E+00 1.5 0.00619871 -1667.3898396428 -2.40E-01
6 Broy./Diag. 0.20E+00 1.5 0.00383782 -1667.5240932137 -1.34E-01
7 Broy./Diag. 0.20E+00 1.5 0.00095356 -1667.6070135807 -8.29E-02
8 Broy./Diag. 0.20E+00 1.5 0.00068744 -1667.5855588856 2.15E-02
9 Broy./Diag. 0.20E+00 1.5 0.00071569 -1667.5828279477 2.73E-03
10 Broy./Diag. 0.20E+00 1.5 0.00061666 -1667.5897462462 -6.92E-03
11 Broy./Diag. 0.20E+00 1.5 0.00053367 -1667.6014297627 -1.17E-02
12 Broy./Diag. 0.20E+00 1.5 0.00023024 -1667.6158734376 -1.44E-02
13 Broy./Diag. 0.20E+00 1.5 0.00046777 -1667.6172626831 -1.39E-03
14 Broy./Diag. 0.20E+00 1.5 0.00011249 -1667.6252165008 -7.95E-03
15 Broy./Diag. 0.20E+00 1.5 0.00012678 -1667.6252791117 -6.26E-05
16 Broy./Diag. 0.20E+00 1.5 0.00017623 -1667.6251969971 8.21E-05
17 Broy./Diag. 0.20E+00 1.5 0.00007072 -1667.6260379300 -8.41E-04
18 Broy./Diag. 0.20E+00 1.5 0.00008486 -1667.6255135207 5.24E-04
19 Broy./Diag. 0.20E+00 1.5 0.00009201 -1667.6245162615 9.97E-04
20 Broy./Diag. 0.20E+00 1.5 0.00004799 -1667.6240963507 4.20E-04
21 Broy./Diag. 0.20E+00 1.5 0.00004317 -1667.6235922595 5.04E-04
22 Broy./Diag. 0.20E+00 1.5 0.00001142 -1667.6220013290 1.59E-03
23 Broy./Diag. 0.20E+00 1.5 0.00002805 -1667.6224679311 -4.67E-04
24 Broy./Diag. 0.20E+00 1.5 0.00001289 -1667.6233953692 -9.27E-04
25 Broy./Diag. 0.20E+00 1.5 0.00001319 -1667.6235253575 -1.30E-04
26 Broy./Diag. 0.20E+00 1.5 0.00000933 -1667.6236358173 -1.10E-04
27 Broy./Diag. 0.20E+00 1.5 0.00000928 -1667.6234780980 1.58E-04
28 Broy./Diag. 0.20E+00 1.5 0.00000822 -1667.6232564307 2.22E-04
29 Broy./Diag. 0.20E+00 1.5 0.00000658 -1667.6231591409 9.73E-05
30 Broy./Diag. 0.20E+00 1.5 0.00000324 -1667.6231497717 9.37E-06
31 Broy./Diag. 0.20E+00 1.5 0.00000397 -1667.6231249648 2.48E-05
32 Broy./Diag. 0.20E+00 1.5 0.00000236 -1667.6231133753 1.16E-05
33 Broy./Diag. 0.20E+00 1.5 0.00000179 -1667.6231078588 5.52E-06
34 Broy./Diag. 0.20E+00 1.5 0.00000107 -1667.6231273042 -1.94E-05
35 Broy./Diag. 0.20E+00 1.5 0.00000124 -1667.6231345727 -7.27E-06
36 Broy./Diag. 0.20E+00 1.5 0.00000045 -1667.6231155314 1.90E-05
37 Broy./Diag. 0.20E+00 1.5 0.00000050 -1667.6231151196 4.12E-07
38 Broy./Diag. 0.20E+00 1.5 0.00000025 -1667.6231190686 -3.95E-06
39 Broy./Diag. 0.20E+00 1.5 0.00000034 -1667.6231187575 3.11E-07
40 Broy./Diag. 0.20E+00 1.5 0.00000013 -1667.6231191265 -3.69E-07
41 Broy./Diag. 0.20E+00 1.5 0.00000018 -1667.6231192890 -1.62E-07
42 Broy./Diag. 0.20E+00 1.5 0.00000008 -1667.6231184258 8.63E-07
43 Broy./Diag. 0.20E+00 1.5 0.00000015 -1667.6231180816 3.44E-07
44 Broy./Diag. 0.20E+00 1.5 0.00000013 -1667.6231176831 3.99E-07
45 Broy./Diag. 0.20E+00 1.5 0.00000012 -1667.6231166273 1.06E-06
46 Broy./Diag. 0.20E+00 1.5 0.00000008 -1667.6231156204 1.01E-06
47 Broy./Diag. 0.20E+00 1.5 0.00000006 -1667.6231141960 1.42E-06
48 Broy./Diag. 0.20E+00 1.5 0.00000004 -1667.6231128340 1.36E-06
49 Broy./Diag. 0.20E+00 1.5 0.00000003 -1667.6231125260 3.08E-07
50 Broy./Diag. 0.20E+00 1.5 0.00000002 -1667.6231128181 -2.92E-07
51 Broy./Diag. 0.20E+00 1.5 0.00000003 -1667.6231131343 -3.16E-07
52 Broy./Diag. 0.20E+00 1.5 7.6296E-09 -1667.6231133682 -2.34E-07
53 Broy./Diag. 0.20E+00 1.5 8.1802E-09 -1667.6231132961 7.21E-08
54 Broy./Diag. 0.20E+00 1.5 6.5610E-09 -1667.6231130681 2.28E-07
55 Broy./Diag. 0.20E+00 1.5 3.0854E-09 -1667.6231129013 1.67E-07
56 Broy./Diag. 0.20E+00 1.5 4.5126E-09 -1667.6231128220 7.93E-08
57 Broy./Diag. 0.20E+00 1.5 1.0488E-09 -1667.6231127801 4.19E-08
58 Broy./Diag. 0.20E+00 1.5 1.8825E-09 -1667.6231127807 -5.97E-10
59 Broy./Diag. 0.20E+00 1.5 1.8015E-09 -1667.6231127903 -9.67E-09
60 Broy./Diag. 0.20E+00 1.5 2.2934E-09 -1667.6231128227 -3.24E-08
61 Broy./Diag. 0.20E+00 1.5 2.1817E-09 -1667.6231128535 -3.08E-08
62 Broy./Diag. 0.20E+00 1.5 8.3721E-10 -1667.6231128515 1.97E-09
*** SCF run converged in 62 steps ***
Electronic density on regular grids: -271.9999999953 0.0000000047
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000140
Total charge density g-space grids: -0.0000000140
Overlap energy of the core charge distribution: 0.00000000664097
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.89600010971560
Hartree energy: 478.00561924439648
Exchange-correlation energy: -173.18099960366985
Dispersion energy: 1.31677467382853
Electronic entropic energy: -0.00106186594170
Fermi energy: -0.19033657681814
Total energy: -1667.62311285152578
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.030080 -0.030080
2 Ir 1 17.030532 -0.030532
3 Ir 1 17.028509 -0.028509
4 Ir 1 17.028184 -0.028184
5 Ir 1 16.964650 0.035350
6 Ir 1 16.965360 0.034640
7 Ir 1 16.974215 0.025785
8 Ir 1 16.976817 0.023183
9 Ir 1 16.969580 0.030420
10 Ir 1 16.968430 0.031570
11 Ir 1 16.970548 0.029452
12 Ir 1 16.967470 0.032530
13 Ir 1 17.026323 -0.026323
14 Ir 1 17.029349 -0.029349
15 Ir 1 17.034539 -0.034539
16 Ir 1 17.035414 -0.035414
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.992 0.008
6 Ir 1 17.000 16.992 0.008
7 Ir 1 17.000 16.997 0.003
8 Ir 1 17.000 16.998 0.002
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.996 0.004
12 Ir 1 17.000 16.994 0.006
13 Ir 1 17.000 17.003 -0.003
14 Ir 1 17.000 17.004 -0.004
15 Ir 1 17.000 17.007 -0.007
16 Ir 1 17.000 17.007 -0.007
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.623112853882276
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -1667.6231128539
Real energy change = 0.0270072699
Predicted change in energy = -0.0098941844
Scaling factor = 0.8557061612
Step size = 0.2578641952
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 94.230
Convergence check :
Max. step size = 0.2578641952
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1180941165
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0718468715
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0295438701
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.08721136 -1667.7224348411 -1.67E+03
2 Broy./Diag. 0.20E+00 1.5 0.11815097 -1666.9918379423 7.31E-01
3 Broy./Diag. 0.20E+00 1.5 0.06017237 -1667.3499884532 -3.58E-01
4 Broy./Diag. 0.20E+00 1.6 0.02231814 -1667.5277588749 -1.78E-01
5 Broy./Diag. 0.20E+00 1.6 0.00580549 -1667.6419039139 -1.14E-01
6 Broy./Diag. 0.20E+00 1.5 0.00362670 -1667.6267315843 1.52E-02
7 Broy./Diag. 0.20E+00 1.5 0.00093904 -1667.6424636411 -1.57E-02
8 Broy./Diag. 0.20E+00 1.5 0.00078782 -1667.6142396741 2.82E-02
9 Broy./Diag. 0.20E+00 1.5 0.00055930 -1667.6034749814 1.08E-02
10 Broy./Diag. 0.20E+00 1.5 0.00055755 -1667.6147515918 -1.13E-02
11 Broy./Diag. 0.20E+00 1.5 0.00064676 -1667.6336458768 -1.89E-02
12 Broy./Diag. 0.20E+00 1.5 0.00026274 -1667.6510729277 -1.74E-02
13 Broy./Diag. 0.20E+00 1.5 0.00037635 -1667.6536669235 -2.59E-03
14 Broy./Diag. 0.20E+00 1.6 0.00017421 -1667.6590561647 -5.39E-03
15 Broy./Diag. 0.20E+00 1.6 0.00022430 -1667.6586982971 3.58E-04
16 Broy./Diag. 0.20E+00 1.5 0.00010331 -1667.6573336106 1.36E-03
17 Broy./Diag. 0.20E+00 1.5 0.00010883 -1667.6573515060 -1.79E-05
18 Broy./Diag. 0.20E+00 1.6 0.00003846 -1667.6563074471 1.04E-03
19 Broy./Diag. 0.20E+00 1.6 0.00011809 -1667.6554446615 8.63E-04
20 Broy./Diag. 0.20E+00 1.5 0.00003649 -1667.6545654707 8.79E-04
21 Broy./Diag. 0.20E+00 1.5 0.00003706 -1667.6538028845 7.63E-04
22 Broy./Diag. 0.20E+00 1.5 0.00001628 -1667.6536096669 1.93E-04
23 Broy./Diag. 0.20E+00 1.6 0.00002318 -1667.6541074039 -4.98E-04
24 Broy./Diag. 0.20E+00 1.5 0.00000980 -1667.6547304530 -6.23E-04
25 Broy./Diag. 0.20E+00 1.5 0.00001707 -1667.6548038299 -7.34E-05
26 Broy./Diag. 0.20E+00 1.5 0.00001277 -1667.6545752542 2.29E-04
27 Broy./Diag. 0.20E+00 1.5 0.00000557 -1667.6543477442 2.28E-04
28 Broy./Diag. 0.20E+00 1.5 0.00000741 -1667.6542739618 7.38E-05
29 Broy./Diag. 0.20E+00 1.5 0.00000353 -1667.6542595139 1.44E-05
30 Broy./Diag. 0.20E+00 1.6 0.00000409 -1667.6542919201 -3.24E-05
31 Broy./Diag. 0.20E+00 1.6 0.00000279 -1667.6543087967 -1.69E-05
32 Broy./Diag. 0.20E+00 1.5 0.00000413 -1667.6543003872 8.41E-06
33 Broy./Diag. 0.20E+00 1.5 0.00000179 -1667.6542741359 2.63E-05
34 Broy./Diag. 0.20E+00 1.5 0.00000200 -1667.6542382247 3.59E-05
35 Broy./Diag. 0.20E+00 1.5 0.00000084 -1667.6542115299 2.67E-05
36 Broy./Diag. 0.20E+00 1.5 0.00000097 -1667.6542198227 -8.29E-06
37 Broy./Diag. 0.20E+00 1.5 0.00000033 -1667.6542393424 -1.95E-05
38 Broy./Diag. 0.20E+00 1.5 0.00000052 -1667.6542510751 -1.17E-05
39 Broy./Diag. 0.20E+00 1.6 0.00000018 -1667.6542583755 -7.30E-06
40 Broy./Diag. 0.20E+00 1.5 0.00000025 -1667.6542533735 5.00E-06
41 Broy./Diag. 0.20E+00 1.5 0.00000027 -1667.6542460164 7.36E-06
42 Broy./Diag. 0.20E+00 1.6 0.00000015 -1667.6542416475 4.37E-06
43 Broy./Diag. 0.20E+00 1.6 0.00000010 -1667.6542417045 -5.70E-08
44 Broy./Diag. 0.20E+00 1.5 0.00000011 -1667.6542433350 -1.63E-06
45 Broy./Diag. 0.20E+00 1.5 0.00000007 -1667.6542435815 -2.46E-07
46 Broy./Diag. 0.20E+00 1.6 0.00000006 -1667.6542428597 7.22E-07
47 Broy./Diag. 0.20E+00 1.5 0.00000005 -1667.6542422535 6.06E-07
48 Broy./Diag. 0.20E+00 1.5 0.00000003 -1667.6542420139 2.40E-07
49 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6542418948 1.19E-07
50 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6542416607 2.34E-07
51 Broy./Diag. 0.20E+00 1.5 0.00000002 -1667.6542413373 3.23E-07
52 Broy./Diag. 0.20E+00 1.5 0.00000002 -1667.6542409999 3.37E-07
53 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6542410580 -5.81E-08
54 Broy./Diag. 0.20E+00 1.6 8.6508E-09 -1667.6542411757 -1.18E-07
55 Broy./Diag. 0.20E+00 1.5 4.9351E-09 -1667.6542412575 -8.18E-08
56 Broy./Diag. 0.20E+00 1.6 2.6094E-09 -1667.6542412902 -3.28E-08
57 Broy./Diag. 0.20E+00 1.6 3.0216E-09 -1667.6542412526 3.77E-08
58 Broy./Diag. 0.20E+00 1.5 2.4318E-09 -1667.6542412186 3.39E-08
59 Broy./Diag. 0.20E+00 1.5 2.5561E-09 -1667.6542411905 2.82E-08
60 Broy./Diag. 0.20E+00 1.5 1.2010E-09 -1667.6542411782 1.23E-08
61 Broy./Diag. 0.20E+00 1.5 1.7459E-09 -1667.6542411836 -5.42E-09
62 Broy./Diag. 0.20E+00 1.6 9.0151E-10 -1667.6542411910 -7.32E-09
*** SCF run converged in 62 steps ***
Electronic density on regular grids: -271.9999999963 0.0000000037
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000150
Total charge density g-space grids: -0.0000000150
Overlap energy of the core charge distribution: 0.00000000683856
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.88603075891615
Hartree energy: 478.00066626462257
Exchange-correlation energy: -173.19389977477098
Dispersion energy: 1.31334266281292
Electronic entropic energy: -0.00093569287966
Fermi energy: -0.19150127585417
Total energy: -1667.65424119095451
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.031787 -0.031787
2 Ir 1 17.031327 -0.031327
3 Ir 1 17.029840 -0.029840
4 Ir 1 17.030417 -0.030417
5 Ir 1 16.965782 0.034218
6 Ir 1 16.966322 0.033678
7 Ir 1 16.971609 0.028391
8 Ir 1 16.972933 0.027067
9 Ir 1 16.969070 0.030930
10 Ir 1 16.969072 0.030928
11 Ir 1 16.968916 0.031084
12 Ir 1 16.969397 0.030603
13 Ir 1 17.028762 -0.028762
14 Ir 1 17.028991 -0.028991
15 Ir 1 17.032828 -0.032828
16 Ir 1 17.032947 -0.032947
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.993 0.007
6 Ir 1 17.000 16.994 0.006
7 Ir 1 17.000 16.996 0.004
8 Ir 1 17.000 16.997 0.003
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.004 -0.004
14 Ir 1 17.000 17.004 -0.004
15 Ir 1 17.000 17.006 -0.006
16 Ir 1 17.000 17.006 -0.006
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.654241163458664
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = -1667.6542411635
Real energy change = -0.0311283096
Predicted change in energy = -0.0322914019
Scaling factor = 0.8557061612
Step size = 0.1100777416
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 98.085
Convergence check :
Max. step size = 0.1100777416
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0491042684
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0117650132
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0046187829
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 10
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.07606948 -1667.7224355729 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.04594819 -1666.5413010590 1.18E+00
3 Broy./Diag. 0.20E+00 1.6 0.02366161 -1667.1619321054 -6.21E-01
4 Broy./Diag. 0.20E+00 1.6 0.00519066 -1667.4374334007 -2.76E-01
5 Broy./Diag. 0.20E+00 1.6 0.00541999 -1667.4871186427 -4.97E-02
6 Broy./Diag. 0.20E+00 1.6 0.00089975 -1667.6268972035 -1.40E-01
7 Broy./Diag. 0.20E+00 1.6 0.00144182 -1667.6130919916 1.38E-02
8 Broy./Diag. 0.20E+00 1.6 0.00061304 -1667.5978376047 1.53E-02
9 Broy./Diag. 0.20E+00 1.6 0.00114660 -1667.6013220693 -3.48E-03
10 Broy./Diag. 0.20E+00 1.6 0.00045570 -1667.6166249214 -1.53E-02
11 Broy./Diag. 0.20E+00 1.6 0.00026848 -1667.6358205609 -1.92E-02
12 Broy./Diag. 0.20E+00 1.6 0.00043786 -1667.6383645090 -2.54E-03
13 Broy./Diag. 0.20E+00 1.6 0.00014570 -1667.6427245139 -4.36E-03
14 Broy./Diag. 0.20E+00 1.6 0.00018026 -1667.6447576916 -2.03E-03
15 Broy./Diag. 0.20E+00 1.6 0.00006870 -1667.6463791606 -1.62E-03
16 Broy./Diag. 0.20E+00 1.6 0.00008024 -1667.6480505581 -1.67E-03
17 Broy./Diag. 0.20E+00 1.6 0.00008649 -1667.6486759355 -6.25E-04
18 Broy./Diag. 0.20E+00 1.6 0.00005465 -1667.6475256806 1.15E-03
19 Broy./Diag. 0.20E+00 1.6 0.00010462 -1667.6454420430 2.08E-03
20 Broy./Diag. 0.20E+00 1.6 0.00003377 -1667.6446110719 8.31E-04
21 Broy./Diag. 0.20E+00 1.6 0.00002248 -1667.6447385274 -1.27E-04
22 Broy./Diag. 0.20E+00 1.6 0.00003553 -1667.6449248594 -1.86E-04
23 Broy./Diag. 0.20E+00 1.6 0.00001564 -1667.6450961503 -1.71E-04
24 Broy./Diag. 0.20E+00 1.6 0.00000771 -1667.6449894018 1.07E-04
25 Broy./Diag. 0.20E+00 1.6 0.00000895 -1667.6450498053 -6.04E-05
26 Broy./Diag. 0.20E+00 1.6 0.00000929 -1667.6450447628 5.04E-06
27 Broy./Diag. 0.20E+00 1.6 0.00001079 -1667.6448838684 1.61E-04
28 Broy./Diag. 0.20E+00 1.6 0.00000280 -1667.6449207184 -3.69E-05
29 Broy./Diag. 0.20E+00 1.6 0.00000720 -1667.6449406621 -1.99E-05
30 Broy./Diag. 0.20E+00 1.6 0.00000358 -1667.6449706436 -3.00E-05
31 Broy./Diag. 0.20E+00 1.6 0.00000397 -1667.6449663322 4.31E-06
32 Broy./Diag. 0.20E+00 1.6 0.00000140 -1667.6449787425 -1.24E-05
33 Broy./Diag. 0.20E+00 1.6 0.00000217 -1667.6449337232 4.50E-05
34 Broy./Diag. 0.20E+00 1.6 0.00000173 -1667.6448802988 5.34E-05
35 Broy./Diag. 0.20E+00 1.6 0.00000072 -1667.6448498139 3.05E-05
36 Broy./Diag. 0.20E+00 1.6 0.00000108 -1667.6448692727 -1.95E-05
37 Broy./Diag. 0.20E+00 1.6 0.00000031 -1667.6448845322 -1.53E-05
38 Broy./Diag. 0.20E+00 1.6 0.00000044 -1667.6448897012 -5.17E-06
39 Broy./Diag. 0.20E+00 1.6 0.00000037 -1667.6448903340 -6.33E-07
40 Broy./Diag. 0.20E+00 1.6 0.00000018 -1667.6448846660 5.67E-06
41 Broy./Diag. 0.20E+00 1.6 0.00000011 -1667.6448824689 2.20E-06
42 Broy./Diag. 0.20E+00 1.6 0.00000016 -1667.6448813182 1.15E-06
43 Broy./Diag. 0.20E+00 1.6 0.00000011 -1667.6448801819 1.14E-06
44 Broy./Diag. 0.20E+00 1.6 0.00000008 -1667.6448777792 2.40E-06
45 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6448742068 3.57E-06
46 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6448724766 1.73E-06
47 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6448718518 6.25E-07
48 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6448720265 -1.75E-07
49 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6448722933 -2.67E-07
50 Broy./Diag. 0.20E+00 1.6 6.3295E-09 -1667.6448724080 -1.15E-07
51 Broy./Diag. 0.20E+00 1.6 8.2971E-09 -1667.6448723900 1.79E-08
52 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6448722505 1.40E-07
53 Broy./Diag. 0.20E+00 1.6 7.8491E-09 -1667.6448721148 1.36E-07
54 Broy./Diag. 0.20E+00 1.6 7.2911E-09 -1667.6448720607 5.42E-08
55 Broy./Diag. 0.20E+00 1.6 4.5634E-09 -1667.6448720725 -1.18E-08
56 Broy./Diag. 0.20E+00 1.6 2.9891E-09 -1667.6448721363 -6.38E-08
57 Broy./Diag. 0.20E+00 1.6 1.9900E-09 -1667.6448721381 -1.82E-09
58 Broy./Diag. 0.20E+00 1.6 1.6753E-09 -1667.6448720446 9.35E-08
59 Broy./Diag. 0.20E+00 1.6 1.8736E-09 -1667.6448719734 7.11E-08
60 Broy./Diag. 0.20E+00 1.6 1.2110E-09 -1667.6448719477 2.57E-08
61 Broy./Diag. 0.20E+00 1.6 1.1150E-09 -1667.6448719603 -1.26E-08
62 Broy./Diag. 0.20E+00 1.6 8.7172E-10 -1667.6448719718 -1.15E-08
*** SCF run converged in 62 steps ***
Electronic density on regular grids: -271.9999999953 0.0000000047
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000140
Total charge density g-space grids: -0.0000000140
Overlap energy of the core charge distribution: 0.00000000973880
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 584.10503944594348
Hartree energy: 477.85727367215742
Exchange-correlation energy: -173.25746231594186
Dispersion energy: 1.31065713911416
Electronic entropic energy: -0.00093450635560
Fermi energy: -0.19223120780609
Total energy: -1667.64487197183871
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.031466 -0.031466
2 Ir 1 17.027328 -0.027328
3 Ir 1 17.032794 -0.032794
4 Ir 1 17.033359 -0.033359
5 Ir 1 16.980572 0.019428
6 Ir 1 16.977915 0.022085
7 Ir 1 16.959624 0.040376
8 Ir 1 16.957021 0.042979
9 Ir 1 16.969376 0.030624
10 Ir 1 16.967866 0.032134
11 Ir 1 16.969122 0.030878
12 Ir 1 16.966519 0.033481
13 Ir 1 17.040022 -0.040022
14 Ir 1 17.037661 -0.037661
15 Ir 1 17.025207 -0.025207
16 Ir 1 17.024148 -0.024148
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.006 -0.006
2 Ir 1 17.000 17.004 -0.004
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.006 -0.006
5 Ir 1 17.000 17.000 -0.000
6 Ir 1 17.000 17.000 0.000
7 Ir 1 17.000 16.991 0.009
8 Ir 1 17.000 16.989 0.011
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.994 0.006
13 Ir 1 17.000 17.009 -0.009
14 Ir 1 17.000 17.008 -0.008
15 Ir 1 17.000 17.002 -0.002
16 Ir 1 17.000 17.002 -0.002
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.644871995401900
-------- Informations at step = 10 ------------
Optimization Method = BFGS
Total Energy = -1667.6448719954
Real energy change = 0.0093691681
Predicted change in energy = -0.0046068117
Scaling factor = 0.8557061612
Step size = 0.1672251960
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 99.800
Convergence check :
Max. step size = 0.1672251960
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0671435283
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0442262779
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0148746131
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 11
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.04067699 -1667.6395815132 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.01362743 -1667.8925671668 -2.53E-01
3 Broy./Diag. 0.20E+00 1.6 0.00867743 -1667.8086128514 8.40E-02
4 Broy./Diag. 0.20E+00 1.6 0.00408725 -1667.7395010594 6.91E-02
5 Broy./Diag. 0.20E+00 1.6 0.00215243 -1667.7027218017 3.68E-02
6 Broy./Diag. 0.20E+00 1.6 0.00041286 -1667.6586750790 4.40E-02
7 Broy./Diag. 0.20E+00 1.6 0.00056102 -1667.6603402298 -1.67E-03
8 Broy./Diag. 0.20E+00 1.6 0.00024743 -1667.6620711766 -1.73E-03
9 Broy./Diag. 0.20E+00 1.6 0.00028296 -1667.6625943470 -5.23E-04
10 Broy./Diag. 0.20E+00 1.6 0.00010177 -1667.6617976116 7.97E-04
11 Broy./Diag. 0.20E+00 1.6 0.00004228 -1667.6592586198 2.54E-03
12 Broy./Diag. 0.20E+00 1.6 0.00008992 -1667.6583153135 9.43E-04
13 Broy./Diag. 0.20E+00 1.6 0.00004395 -1667.6562301999 2.09E-03
14 Broy./Diag. 0.20E+00 1.6 0.00007207 -1667.6555975003 6.33E-04
15 Broy./Diag. 0.20E+00 1.6 0.00002732 -1667.6550436895 5.54E-04
16 Broy./Diag. 0.20E+00 1.6 0.00003292 -1667.6549052541 1.38E-04
17 Broy./Diag. 0.20E+00 1.6 0.00001965 -1667.6547717846 1.33E-04
18 Broy./Diag. 0.20E+00 1.6 0.00002530 -1667.6545959605 1.76E-04
19 Broy./Diag. 0.20E+00 1.6 0.00000800 -1667.6544348443 1.61E-04
20 Broy./Diag. 0.20E+00 1.6 0.00001614 -1667.6545273927 -9.25E-05
21 Broy./Diag. 0.20E+00 1.6 0.00000730 -1667.6547233814 -1.96E-04
22 Broy./Diag. 0.20E+00 1.6 0.00000340 -1667.6548738679 -1.50E-04
23 Broy./Diag. 0.20E+00 1.6 0.00000590 -1667.6548772496 -3.38E-06
24 Broy./Diag. 0.20E+00 1.6 0.00000208 -1667.6548380028 3.92E-05
25 Broy./Diag. 0.20E+00 1.7 0.00000407 -1667.6548094677 2.85E-05
26 Broy./Diag. 0.20E+00 1.6 0.00000198 -1667.6548142375 -4.77E-06
27 Broy./Diag. 0.20E+00 1.6 0.00000134 -1667.6548443514 -3.01E-05
28 Broy./Diag. 0.20E+00 1.6 0.00000147 -1667.6548578582 -1.35E-05
29 Broy./Diag. 0.20E+00 1.6 0.00000148 -1667.6548584139 -5.56E-07
30 Broy./Diag. 0.20E+00 1.7 0.00000065 -1667.6548480280 1.04E-05
31 Broy./Diag. 0.20E+00 1.7 0.00000051 -1667.6548357358 1.23E-05
32 Broy./Diag. 0.20E+00 1.6 0.00000097 -1667.6548298017 5.93E-06
33 Broy./Diag. 0.20E+00 1.6 0.00000029 -1667.6548296826 1.19E-07
34 Broy./Diag. 0.20E+00 1.6 0.00000031 -1667.6548354074 -5.72E-06
35 Broy./Diag. 0.20E+00 1.6 0.00000028 -1667.6548398063 -4.40E-06
36 Broy./Diag. 0.20E+00 1.6 0.00000023 -1667.6548399460 -1.40E-07
37 Broy./Diag. 0.20E+00 1.6 0.00000026 -1667.6548367774 3.17E-06
38 Broy./Diag. 0.20E+00 1.6 0.00000017 -1667.6548342957 2.48E-06
39 Broy./Diag. 0.20E+00 1.6 0.00000024 -1667.6548333675 9.28E-07
40 Broy./Diag. 0.20E+00 1.6 0.00000009 -1667.6548334073 -3.98E-08
41 Broy./Diag. 0.20E+00 1.6 0.00000008 -1667.6548354013 -1.99E-06
42 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.6548375892 -2.19E-06
43 Broy./Diag. 0.20E+00 1.7 0.00000005 -1667.6548378394 -2.50E-07
44 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.6548368274 1.01E-06
45 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6548359354 8.92E-07
46 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6548361799 -2.45E-07
47 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6548368095 -6.30E-07
48 Broy./Diag. 0.20E+00 1.7 0.00000002 -1667.6548371999 -3.90E-07
49 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6548372645 -6.47E-08
50 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6548371460 1.19E-07
51 Broy./Diag. 0.20E+00 1.6 8.8127E-09 -1667.6548368690 2.77E-07
52 Broy./Diag. 0.20E+00 1.6 7.5650E-09 -1667.6548366670 2.02E-07
53 Broy./Diag. 0.20E+00 1.6 5.1622E-09 -1667.6548367343 -6.73E-08
54 Broy./Diag. 0.20E+00 1.6 4.7384E-09 -1667.6548368359 -1.02E-07
55 Broy./Diag. 0.20E+00 1.6 3.6696E-09 -1667.6548368619 -2.60E-08
56 Broy./Diag. 0.20E+00 1.6 1.9909E-09 -1667.6548368235 3.85E-08
57 Broy./Diag. 0.20E+00 1.6 1.8214E-09 -1667.6548367868 3.67E-08
58 Broy./Diag. 0.20E+00 1.6 1.0121E-09 -1667.6548367845 2.28E-09
59 Broy./Diag. 0.20E+00 1.6 1.6983E-09 -1667.6548368052 -2.07E-08
60 Broy./Diag. 0.20E+00 1.6 6.8361E-10 -1667.6548368213 -1.61E-08
*** SCF run converged in 60 steps ***
Electronic density on regular grids: -271.9999999954 0.0000000046
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000141
Total charge density g-space grids: -0.0000000141
Overlap energy of the core charge distribution: 0.00000000821118
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 584.01993850041106
Hartree energy: 477.91099984640186
Exchange-correlation energy: -173.23656203094203
Dispersion energy: 1.31114137092495
Electronic entropic energy: -0.00090909985792
Fermi energy: -0.19217117135192
Total energy: -1667.65483682134618
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.031394 -0.031394
2 Ir 1 17.031495 -0.031495
3 Ir 1 17.031555 -0.031555
4 Ir 1 17.031609 -0.031609
5 Ir 1 16.969605 0.030395
6 Ir 1 16.968869 0.031131
7 Ir 1 16.967721 0.032279
8 Ir 1 16.967812 0.032188
9 Ir 1 16.968369 0.031631
10 Ir 1 16.968381 0.031619
11 Ir 1 16.968571 0.031429
12 Ir 1 16.968597 0.031403
13 Ir 1 17.031696 -0.031696
14 Ir 1 17.031840 -0.031840
15 Ir 1 17.031283 -0.031283
16 Ir 1 17.031203 -0.031203
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.995 0.005
8 Ir 1 17.000 16.995 0.005
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.005 -0.005
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.654836831548664
-------- Informations at step = 11 ------------
Optimization Method = BFGS
Total Energy = -1667.6548368315
Real energy change = -0.0099648361
Predicted change in energy = -0.0110524697
Scaling factor = 0.8557061612
Step size = 0.1061447672
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 99.591
Convergence check :
Max. step size = 0.1061447672
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0371865486
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0100140650
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0042709501
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 12
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.05968554 -1667.6357370277 -1.67E+03
2 Broy./Diag. 0.20E+00 1.5 0.02244732 -1667.8945884641 -2.59E-01
3 Broy./Diag. 0.20E+00 1.5 0.01632036 -1667.7839702523 1.11E-01
4 Broy./Diag. 0.20E+00 1.5 0.00405835 -1667.6859457900 9.80E-02
5 Broy./Diag. 0.20E+00 1.6 0.00386968 -1667.6848261427 1.12E-03
6 Broy./Diag. 0.20E+00 1.6 0.00114529 -1667.6521573275 3.27E-02
7 Broy./Diag. 0.20E+00 1.6 0.00102224 -1667.6541487253 -1.99E-03
8 Broy./Diag. 0.20E+00 1.5 0.00034014 -1667.6607088504 -6.56E-03
9 Broy./Diag. 0.20E+00 1.5 0.00046840 -1667.6597878942 9.21E-04
10 Broy./Diag. 0.20E+00 1.5 0.00014549 -1667.6563503271 3.44E-03
11 Broy./Diag. 0.20E+00 1.5 0.00011731 -1667.6500982225 6.25E-03
12 Broy./Diag. 0.20E+00 1.5 0.00018390 -1667.6479279311 2.17E-03
13 Broy./Diag. 0.20E+00 1.6 0.00010140 -1667.6453644826 2.56E-03
14 Broy./Diag. 0.20E+00 1.5 0.00015406 -1667.6440060335 1.36E-03
15 Broy./Diag. 0.20E+00 1.5 0.00005190 -1667.6432177731 7.88E-04
16 Broy./Diag. 0.20E+00 1.5 0.00008300 -1667.6429452154 2.73E-04
17 Broy./Diag. 0.20E+00 1.5 0.00004625 -1667.6426221385 3.23E-04
18 Broy./Diag. 0.20E+00 1.5 0.00004514 -1667.6424388281 1.83E-04
19 Broy./Diag. 0.20E+00 1.5 0.00000679 -1667.6424632156 -2.44E-05
20 Broy./Diag. 0.20E+00 1.6 0.00001761 -1667.6427769104 -3.14E-04
21 Broy./Diag. 0.20E+00 1.5 0.00000924 -1667.6433376385 -5.61E-04
22 Broy./Diag. 0.20E+00 1.5 0.00000922 -1667.6433787925 -4.12E-05
23 Broy./Diag. 0.20E+00 1.5 0.00000617 -1667.6432816566 9.71E-05
24 Broy./Diag. 0.20E+00 1.5 0.00000849 -1667.6432534177 2.82E-05
25 Broy./Diag. 0.20E+00 1.6 0.00000326 -1667.6432585301 -5.11E-06
26 Broy./Diag. 0.20E+00 1.6 0.00000549 -1667.6433010349 -4.25E-05
27 Broy./Diag. 0.20E+00 1.5 0.00000224 -1667.6433295246 -2.85E-05
28 Broy./Diag. 0.20E+00 1.5 0.00000286 -1667.6433335420 -4.02E-06
29 Broy./Diag. 0.20E+00 1.5 0.00000137 -1667.6433328105 7.32E-07
30 Broy./Diag. 0.20E+00 1.5 0.00000209 -1667.6433057105 2.71E-05
31 Broy./Diag. 0.20E+00 1.6 0.00000058 -1667.6432776131 2.81E-05
32 Broy./Diag. 0.20E+00 1.6 0.00000072 -1667.6432830766 -5.46E-06
33 Broy./Diag. 0.20E+00 1.5 0.00000072 -1667.6433042127 -2.11E-05
34 Broy./Diag. 0.20E+00 1.5 0.00000044 -1667.6433157859 -1.16E-05
35 Broy./Diag. 0.20E+00 1.5 0.00000029 -1667.6433201927 -4.41E-06
36 Broy./Diag. 0.20E+00 1.5 0.00000037 -1667.6433225308 -2.34E-06
37 Broy./Diag. 0.20E+00 1.5 0.00000026 -1667.6433216669 8.64E-07
38 Broy./Diag. 0.20E+00 1.5 0.00000027 -1667.6433214200 2.47E-07
39 Broy./Diag. 0.20E+00 1.6 0.00000014 -1667.6433215017 -8.18E-08
40 Broy./Diag. 0.20E+00 1.6 0.00000020 -1667.6433225819 -1.08E-06
41 Broy./Diag. 0.20E+00 1.6 0.00000008 -1667.6433239353 -1.35E-06
42 Broy./Diag. 0.20E+00 1.5 0.00000013 -1667.6433243783 -4.43E-07
43 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.6433246643 -2.86E-07
44 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6433249307 -2.66E-07
45 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6433251674 -2.37E-07
46 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6433253968 -2.29E-07
47 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6433257995 -4.03E-07
48 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6433261026 -3.03E-07
49 Broy./Diag. 0.20E+00 1.5 0.00000001 -1667.6433261759 -7.34E-08
50 Broy./Diag. 0.20E+00 1.6 9.1013E-09 -1667.6433261985 -2.26E-08
51 Broy./Diag. 0.20E+00 1.5 5.8454E-09 -1667.6433262562 -5.77E-08
52 Broy./Diag. 0.20E+00 1.6 8.0356E-09 -1667.6433262894 -3.31E-08
53 Broy./Diag. 0.20E+00 1.5 2.5625E-09 -1667.6433263124 -2.31E-08
54 Broy./Diag. 0.20E+00 1.5 3.9250E-09 -1667.6433263272 -1.48E-08
55 Broy./Diag. 0.20E+00 1.5 2.8884E-09 -1667.6433263604 -3.32E-08
56 Broy./Diag. 0.20E+00 1.5 1.5033E-09 -1667.6433263906 -3.01E-08
57 Broy./Diag. 0.20E+00 1.5 1.4001E-09 -1667.6433263937 -3.09E-09
58 Broy./Diag. 0.20E+00 1.6 1.7295E-09 -1667.6433263848 8.85E-09
59 Broy./Diag. 0.20E+00 1.6 1.1501E-09 -1667.6433263823 2.49E-09
60 Broy./Diag. 0.20E+00 1.6 8.1136E-10 -1667.6433263839 -1.59E-09
*** SCF run converged in 60 steps ***
Electronic density on regular grids: -271.9999999952 0.0000000048
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000140
Total charge density g-space grids: -0.0000000140
Overlap energy of the core charge distribution: 0.00000000746585
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.99809422669784
Hartree energy: 477.92858142139443
Exchange-correlation energy: -173.22213222138748
Dispersion energy: 1.31249961112590
Electronic entropic energy: -0.00092401269982
Fermi energy: -0.19178148437258
Total energy: -1667.64332638389669
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.032742 -0.032742
2 Ir 1 17.031431 -0.031431
3 Ir 1 17.026011 -0.026011
4 Ir 1 17.030696 -0.030696
5 Ir 1 16.961486 0.038514
6 Ir 1 16.962851 0.037149
7 Ir 1 16.976417 0.023583
8 Ir 1 16.978830 0.021170
9 Ir 1 16.968333 0.031667
10 Ir 1 16.970277 0.029723
11 Ir 1 16.968288 0.031712
12 Ir 1 16.970296 0.029704
13 Ir 1 17.025330 -0.025330
14 Ir 1 17.025905 -0.025905
15 Ir 1 17.034596 -0.034596
16 Ir 1 17.036509 -0.036509
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.006 -0.006
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.003 -0.003
4 Ir 1 17.000 17.006 -0.006
5 Ir 1 17.000 16.991 0.009
6 Ir 1 17.000 16.992 0.008
7 Ir 1 17.000 16.998 0.002
8 Ir 1 17.000 16.999 0.001
9 Ir 1 17.000 16.994 0.006
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.002 -0.002
14 Ir 1 17.000 17.003 -0.003
15 Ir 1 17.000 17.007 -0.007
16 Ir 1 17.000 17.008 -0.008
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.643326354545025
-------- Informations at step = 12 ------------
Optimization Method = BFGS
Total Energy = -1667.6433263545
Real energy change = 0.0115104770
Predicted change in energy = -0.0035811751
Scaling factor = 0.8557061612
Step size = 0.1316527045
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 95.261
Convergence check :
Max. step size = 0.1316527045
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0531232879
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0476256999
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0166399489
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 13
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.3 0.04646033 -1667.6716695077 -1.67E+03
2 Broy./Diag. 0.20E+00 1.7 0.01102821 -1667.5660714620 1.06E-01
3 Broy./Diag. 0.20E+00 1.6 0.00890243 -1667.6452264260 -7.92E-02
4 Broy./Diag. 0.20E+00 1.6 0.00398044 -1667.6768643177 -3.16E-02
5 Broy./Diag. 0.20E+00 1.6 0.00300501 -1667.6617726092 1.51E-02
6 Broy./Diag. 0.20E+00 1.6 0.00044420 -1667.6579891534 3.78E-03
7 Broy./Diag. 0.20E+00 1.6 0.00062081 -1667.6497452917 8.24E-03
8 Broy./Diag. 0.20E+00 1.6 0.00023852 -1667.6463839871 3.36E-03
9 Broy./Diag. 0.20E+00 1.7 0.00021410 -1667.6471664534 -7.82E-04
10 Broy./Diag. 0.20E+00 1.6 0.00008161 -1667.6492385922 -2.07E-03
11 Broy./Diag. 0.20E+00 1.6 0.00004253 -1667.6521929711 -2.95E-03
12 Broy./Diag. 0.20E+00 1.6 0.00010621 -1667.6524997909 -3.07E-04
13 Broy./Diag. 0.20E+00 1.6 0.00005455 -1667.6538568957 -1.36E-03
14 Broy./Diag. 0.20E+00 1.6 0.00008908 -1667.6542881804 -4.31E-04
15 Broy./Diag. 0.20E+00 1.6 0.00003174 -1667.6550341343 -7.46E-04
16 Broy./Diag. 0.20E+00 1.6 0.00004153 -1667.6554169310 -3.83E-04
17 Broy./Diag. 0.20E+00 1.6 0.00001494 -1667.6557493547 -3.32E-04
18 Broy./Diag. 0.20E+00 1.6 0.00002627 -1667.6558787374 -1.29E-04
19 Broy./Diag. 0.20E+00 1.6 0.00001307 -1667.6558313998 4.73E-05
20 Broy./Diag. 0.20E+00 1.6 0.00001077 -1667.6557068427 1.25E-04
21 Broy./Diag. 0.20E+00 1.7 0.00000930 -1667.6555848996 1.22E-04
22 Broy./Diag. 0.20E+00 1.6 0.00000574 -1667.6554901182 9.48E-05
23 Broy./Diag. 0.20E+00 1.6 0.00000348 -1667.6554902862 -1.68E-07
24 Broy./Diag. 0.20E+00 1.6 0.00000351 -1667.6555292626 -3.90E-05
25 Broy./Diag. 0.20E+00 1.6 0.00000224 -1667.6555547921 -2.55E-05
26 Broy./Diag. 0.20E+00 1.6 0.00000300 -1667.6555485518 6.24E-06
27 Broy./Diag. 0.20E+00 1.6 0.00000157 -1667.6555358071 1.27E-05
28 Broy./Diag. 0.20E+00 1.7 0.00000182 -1667.6555138084 2.20E-05
29 Broy./Diag. 0.20E+00 1.6 0.00000055 -1667.6554865229 2.73E-05
30 Broy./Diag. 0.20E+00 1.6 0.00000100 -1667.6554950553 -8.53E-06
31 Broy./Diag. 0.20E+00 1.6 0.00000091 -1667.6554997262 -4.67E-06
32 Broy./Diag. 0.20E+00 1.6 0.00000063 -1667.6555018939 -2.17E-06
33 Broy./Diag. 0.20E+00 1.6 0.00000034 -1667.6554957220 6.17E-06
34 Broy./Diag. 0.20E+00 1.6 0.00000040 -1667.6554858064 9.92E-06
35 Broy./Diag. 0.20E+00 1.6 0.00000012 -1667.6554829794 2.83E-06
36 Broy./Diag. 0.20E+00 1.6 0.00000021 -1667.6554837413 -7.62E-07
37 Broy./Diag. 0.20E+00 1.6 0.00000013 -1667.6554854509 -1.71E-06
38 Broy./Diag. 0.20E+00 1.6 0.00000017 -1667.6554862631 -8.12E-07
39 Broy./Diag. 0.20E+00 1.7 0.00000004 -1667.6554868702 -6.07E-07
40 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.6554867975 7.27E-08
41 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6554864554 3.42E-07
42 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6554863156 1.40E-07
43 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6554862526 6.29E-08
44 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6554862075 4.52E-08
45 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6554859241 2.83E-07
46 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6554855005 4.24E-07
47 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6554851829 3.18E-07
48 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6554850856 9.73E-08
49 Broy./Diag. 0.20E+00 1.6 5.6560E-09 -1667.6554850380 4.76E-08
50 Broy./Diag. 0.20E+00 1.6 7.1408E-09 -1667.6554849736 6.45E-08
51 Broy./Diag. 0.20E+00 1.6 2.1638E-09 -1667.6554849444 2.92E-08
52 Broy./Diag. 0.20E+00 1.6 2.5955E-09 -1667.6554849171 2.73E-08
53 Broy./Diag. 0.20E+00 1.6 1.8834E-09 -1667.6554848990 1.81E-08
54 Broy./Diag. 0.20E+00 1.6 8.9184E-10 -1667.6554848836 1.53E-08
*** SCF run converged in 54 steps ***
Electronic density on regular grids: -271.9999999965 0.0000000035
Core density on regular grids: 271.9999999812 -0.0000000188
Total charge density on r-space grids: -0.0000000153
Total charge density g-space grids: -0.0000000153
Overlap energy of the core charge distribution: 0.00000000746761
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.97821095371432
Hartree energy: 477.93833997992454
Exchange-correlation energy: -173.22341904340556
Dispersion energy: 1.31175635033084
Electronic entropic energy: -0.00092771517966
Fermi energy: -0.19191089983163
Total energy: -1667.65548488364175
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.031350 -0.031350
2 Ir 1 17.031083 -0.031083
3 Ir 1 17.031151 -0.031151
4 Ir 1 17.031074 -0.031074
5 Ir 1 16.969561 0.030439
6 Ir 1 16.968945 0.031055
7 Ir 1 16.968151 0.031849
8 Ir 1 16.968689 0.031311
9 Ir 1 16.969003 0.030997
10 Ir 1 16.968868 0.031132
11 Ir 1 16.968823 0.031177
12 Ir 1 16.968668 0.031332
13 Ir 1 17.031921 -0.031921
14 Ir 1 17.031776 -0.031776
15 Ir 1 17.030637 -0.030637
16 Ir 1 17.030300 -0.030300
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.995 0.005
8 Ir 1 17.000 16.995 0.005
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.005 -0.005
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.655484867215137
-------- Informations at step = 13 ------------
Optimization Method = BFGS
Total Energy = -1667.6554848672
Real energy change = -0.0121585127
Predicted change in energy = -0.0122784770
Scaling factor = 0.8557061612
Step size = 0.0955035370
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 90.003
Convergence check :
Max. step size = 0.0955035370
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0365539410
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0048633478
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0014937827
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 14
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.02551244 -1667.6730266531 -1.67E+03
2 Broy./Diag. 0.20E+00 1.7 0.01552336 -1667.3466434186 3.26E-01
3 Broy./Diag. 0.20E+00 1.7 0.00742368 -1667.5182438464 -1.72E-01
4 Broy./Diag. 0.20E+00 1.6 0.00269013 -1667.5932192007 -7.50E-02
5 Broy./Diag. 0.20E+00 1.6 0.00158983 -1667.6078901541 -1.47E-02
6 Broy./Diag. 0.20E+00 1.6 0.00042470 -1667.6486810647 -4.08E-02
7 Broy./Diag. 0.20E+00 1.6 0.00046823 -1667.6436062342 5.07E-03
8 Broy./Diag. 0.20E+00 1.6 0.00014147 -1667.6409344754 2.67E-03
9 Broy./Diag. 0.20E+00 1.7 0.00038342 -1667.6415066417 -5.72E-04
10 Broy./Diag. 0.20E+00 1.6 0.00009983 -1667.6444699869 -2.96E-03
11 Broy./Diag. 0.20E+00 1.6 0.00015084 -1667.6488602539 -4.39E-03
12 Broy./Diag. 0.20E+00 1.6 0.00012248 -1667.6523406981 -3.48E-03
13 Broy./Diag. 0.20E+00 1.6 0.00006711 -1667.6534738899 -1.13E-03
14 Broy./Diag. 0.20E+00 1.6 0.00008101 -1667.6542810415 -8.07E-04
15 Broy./Diag. 0.20E+00 1.6 0.00002692 -1667.6540968985 1.84E-04
16 Broy./Diag. 0.20E+00 1.6 0.00004175 -1667.6542930631 -1.96E-04
17 Broy./Diag. 0.20E+00 1.6 0.00004020 -1667.6546239454 -3.31E-04
18 Broy./Diag. 0.20E+00 1.6 0.00002081 -1667.6548281892 -2.04E-04
19 Broy./Diag. 0.20E+00 1.6 0.00002068 -1667.6546462587 1.82E-04
20 Broy./Diag. 0.20E+00 1.6 0.00001078 -1667.6543363559 3.10E-04
21 Broy./Diag. 0.20E+00 1.7 0.00001303 -1667.6540277217 3.09E-04
22 Broy./Diag. 0.20E+00 1.6 0.00000463 -1667.6538857509 1.42E-04
23 Broy./Diag. 0.20E+00 1.6 0.00000265 -1667.6540575855 -1.72E-04
24 Broy./Diag. 0.20E+00 1.6 0.00000873 -1667.6541930749 -1.35E-04
25 Broy./Diag. 0.20E+00 1.6 0.00000172 -1667.6542563094 -6.32E-05
26 Broy./Diag. 0.20E+00 1.6 0.00000656 -1667.6541882506 6.81E-05
27 Broy./Diag. 0.20E+00 1.6 0.00000329 -1667.6541384507 4.98E-05
28 Broy./Diag. 0.20E+00 1.6 0.00000147 -1667.6541377747 6.76E-07
29 Broy./Diag. 0.20E+00 1.6 0.00000155 -1667.6541385750 -8.00E-07
30 Broy./Diag. 0.20E+00 1.6 0.00000203 -1667.6541311860 7.39E-06
31 Broy./Diag. 0.20E+00 1.6 0.00000131 -1667.6541131101 1.81E-05
32 Broy./Diag. 0.20E+00 1.6 0.00000160 -1667.6540953553 1.78E-05
33 Broy./Diag. 0.20E+00 1.6 0.00000061 -1667.6540900661 5.29E-06
34 Broy./Diag. 0.20E+00 1.6 0.00000056 -1667.6540949619 -4.90E-06
35 Broy./Diag. 0.20E+00 1.6 0.00000064 -1667.6540954085 -4.47E-07
36 Broy./Diag. 0.20E+00 1.6 0.00000022 -1667.6540850363 1.04E-05
37 Broy./Diag. 0.20E+00 1.6 0.00000059 -1667.6540761463 8.89E-06
38 Broy./Diag. 0.20E+00 1.6 0.00000027 -1667.6540706950 5.45E-06
39 Broy./Diag. 0.20E+00 1.7 0.00000018 -1667.6540715592 -8.64E-07
40 Broy./Diag. 0.20E+00 1.6 0.00000014 -1667.6540727162 -1.16E-06
41 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.6540725678 1.48E-07
42 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.6540718796 6.88E-07
43 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6540714779 4.02E-07
44 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6540714255 5.24E-08
45 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6540718187 -3.93E-07
46 Broy./Diag. 0.20E+00 1.7 0.00000002 -1667.6540723723 -5.54E-07
47 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6540726554 -2.83E-07
48 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6540726640 -8.52E-09
49 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6540726639 1.07E-10
50 Broy./Diag. 0.20E+00 1.6 6.5143E-09 -1667.6540727254 -6.16E-08
51 Broy./Diag. 0.20E+00 1.6 7.9551E-09 -1667.6540727988 -7.34E-08
52 Broy./Diag. 0.20E+00 1.7 3.9671E-09 -1667.6540728486 -4.98E-08
53 Broy./Diag. 0.20E+00 1.6 4.9947E-09 -1667.6540728389 9.70E-09
54 Broy./Diag. 0.20E+00 1.6 2.8031E-09 -1667.6540727915 4.74E-08
55 Broy./Diag. 0.20E+00 1.6 2.3474E-09 -1667.6540727381 5.34E-08
56 Broy./Diag. 0.20E+00 1.6 1.4562E-09 -1667.6540726986 3.95E-08
57 Broy./Diag. 0.20E+00 1.7 1.4276E-09 -1667.6540726942 4.44E-09
58 Broy./Diag. 0.20E+00 1.6 9.4719E-10 -1667.6540726925 1.68E-09
*** SCF run converged in 58 steps ***
Electronic density on regular grids: -271.9999999945 0.0000000055
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000132
Total charge density g-space grids: -0.0000000132
Overlap energy of the core charge distribution: 0.00000000826030
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 584.03438812167951
Hartree energy: 477.90169045071843
Exchange-correlation energy: -173.24076151119351
Dispersion energy: 1.31096303860203
Electronic entropic energy: -0.00090738407161
Fermi energy: -0.19219031947150
Total energy: -1667.65407269249886
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.031586 -0.031586
2 Ir 1 17.031239 -0.031239
3 Ir 1 17.031306 -0.031306
4 Ir 1 17.031750 -0.031750
5 Ir 1 16.968571 0.031429
6 Ir 1 16.967797 0.032203
7 Ir 1 16.968736 0.031264
8 Ir 1 16.969040 0.030960
9 Ir 1 16.967974 0.032026
10 Ir 1 16.968113 0.031887
11 Ir 1 16.968925 0.031075
12 Ir 1 16.969091 0.030909
13 Ir 1 17.030028 -0.030028
14 Ir 1 17.030593 -0.030593
15 Ir 1 17.032421 -0.032421
16 Ir 1 17.032830 -0.032830
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.995 0.005
8 Ir 1 17.000 16.996 0.004
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.004 -0.004
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.654072676605665
-------- Informations at step = 14 ------------
Optimization Method = BFGS
Total Energy = -1667.6540726766
Real energy change = 0.0014121906
Predicted change in energy = -0.0005050884
Scaling factor = 0.8557061612
Step size = 0.0663443021
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 96.727
Convergence check :
Max. step size = 0.0663443021
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0229228180
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0210511341
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0061876171
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 15
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.01808801 -1667.6534527599 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.00341594 -1667.6971023005 -4.36E-02
3 Broy./Diag. 0.20E+00 1.6 0.00309630 -1667.6811676187 1.59E-02
4 Broy./Diag. 0.20E+00 1.6 0.00211760 -1667.6691221771 1.20E-02
5 Broy./Diag. 0.20E+00 1.7 0.00068904 -1667.6568196333 1.23E-02
6 Broy./Diag. 0.20E+00 1.6 0.00010902 -1667.6569088331 -8.92E-05
7 Broy./Diag. 0.20E+00 1.6 0.00019340 -1667.6571355033 -2.27E-04
8 Broy./Diag. 0.20E+00 1.6 0.00008943 -1667.6567259458 4.10E-04
9 Broy./Diag. 0.20E+00 1.6 0.00008358 -1667.6566789914 4.70E-05
10 Broy./Diag. 0.20E+00 1.6 0.00002370 -1667.6565481721 1.31E-04
11 Broy./Diag. 0.20E+00 1.6 0.00000879 -1667.6562265244 3.22E-04
12 Broy./Diag. 0.20E+00 1.6 0.00001693 -1667.6561357865 9.07E-05
13 Broy./Diag. 0.20E+00 1.6 0.00000515 -1667.6557043893 4.31E-04
14 Broy./Diag. 0.20E+00 1.6 0.00002017 -1667.6556438146 6.06E-05
15 Broy./Diag. 0.20E+00 1.6 0.00000600 -1667.6555653078 7.85E-05
16 Broy./Diag. 0.20E+00 1.6 0.00000961 -1667.6555535388 1.18E-05
17 Broy./Diag. 0.20E+00 1.7 0.00000396 -1667.6555018700 5.17E-05
18 Broy./Diag. 0.20E+00 1.6 0.00000360 -1667.6554496371 5.22E-05
19 Broy./Diag. 0.20E+00 1.6 0.00000118 -1667.6553964741 5.32E-05
20 Broy./Diag. 0.20E+00 1.6 0.00000192 -1667.6554050871 -8.61E-06
21 Broy./Diag. 0.20E+00 1.6 0.00000191 -1667.6554294679 -2.44E-05
22 Broy./Diag. 0.20E+00 1.6 0.00000113 -1667.6554467774 -1.73E-05
23 Broy./Diag. 0.20E+00 1.6 0.00000067 -1667.6554503763 -3.60E-06
24 Broy./Diag. 0.20E+00 1.7 0.00000084 -1667.6554478581 2.52E-06
25 Broy./Diag. 0.20E+00 1.6 0.00000034 -1667.6554462499 1.61E-06
26 Broy./Diag. 0.20E+00 1.6 0.00000061 -1667.6554465404 -2.91E-07
27 Broy./Diag. 0.20E+00 1.6 0.00000044 -1667.6554478862 -1.35E-06
28 Broy./Diag. 0.20E+00 1.6 0.00000024 -1667.6554491371 -1.25E-06
29 Broy./Diag. 0.20E+00 1.6 0.00000021 -1667.6554503354 -1.20E-06
30 Broy./Diag. 0.20E+00 1.6 0.00000011 -1667.6554497482 5.87E-07
31 Broy./Diag. 0.20E+00 1.6 0.00000012 -1667.6554482136 1.53E-06
32 Broy./Diag. 0.20E+00 1.6 0.00000010 -1667.6554470875 1.13E-06
33 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.6554471932 -1.06E-07
34 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.6554485582 -1.36E-06
35 Broy./Diag. 0.20E+00 1.7 0.00000004 -1667.6554493772 -8.19E-07
36 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.6554498945 -5.17E-07
37 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6554499423 -4.78E-08
38 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6554498120 1.30E-07
39 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6554495625 2.49E-07
40 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6554494010 1.61E-07
41 Broy./Diag. 0.20E+00 1.6 7.2520E-09 -1667.6554495174 -1.16E-07
42 Broy./Diag. 0.20E+00 1.7 7.9979E-09 -1667.6554496306 -1.13E-07
43 Broy./Diag. 0.20E+00 1.6 5.1402E-09 -1667.6554496260 4.64E-09
44 Broy./Diag. 0.20E+00 1.6 3.8976E-09 -1667.6554495045 1.22E-07
45 Broy./Diag. 0.20E+00 1.6 2.4819E-09 -1667.6554494011 1.03E-07
46 Broy./Diag. 0.20E+00 1.6 4.4756E-09 -1667.6554493701 3.09E-08
47 Broy./Diag. 0.20E+00 1.6 3.6281E-09 -1667.6554493838 -1.36E-08
48 Broy./Diag. 0.20E+00 1.6 2.1736E-09 -1667.6554494111 -2.73E-08
49 Broy./Diag. 0.20E+00 1.6 1.9717E-09 -1667.6554494476 -3.65E-08
50 Broy./Diag. 0.20E+00 1.6 1.2832E-09 -1667.6554494756 -2.81E-08
51 Broy./Diag. 0.20E+00 1.6 6.2303E-10 -1667.6554494671 8.55E-09
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -271.9999999956 0.0000000044
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000143
Total charge density g-space grids: -0.0000000143
Overlap energy of the core charge distribution: 0.00000000808978
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 584.02065507294208
Hartree energy: 477.91022800342114
Exchange-correlation energy: -173.23704958684786
Dispersion energy: 1.31106744619609
Electronic entropic energy: -0.00090499439988
Fermi energy: -0.19213753523098
Total energy: -1667.65544946709338
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.031374 -0.031374
2 Ir 1 17.031556 -0.031556
3 Ir 1 17.031313 -0.031313
4 Ir 1 17.031594 -0.031594
5 Ir 1 16.968206 0.031794
6 Ir 1 16.967885 0.032115
7 Ir 1 16.968919 0.031081
8 Ir 1 16.969161 0.030839
9 Ir 1 16.968289 0.031711
10 Ir 1 16.968412 0.031588
11 Ir 1 16.968609 0.031391
12 Ir 1 16.968807 0.031193
13 Ir 1 17.030624 -0.030624
14 Ir 1 17.030698 -0.030698
15 Ir 1 17.032098 -0.032098
16 Ir 1 17.032454 -0.032454
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.995 0.005
8 Ir 1 17.000 16.995 0.005
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.005 -0.005
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.655449452099674
-------- Informations at step = 15 ------------
Optimization Method = BFGS
Total Energy = -1667.6554494521
Real energy change = -0.0013767755
Predicted change in energy = -0.0015963451
Scaling factor = 0.8557061612
Step size = 0.0400103338
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 84.807
Convergence check :
Max. step size = 0.0400103338
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0113634158
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0060477995
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0018409062
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 16
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.3 0.03620027 -1667.6382336056 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.01666599 -1667.8940051585 -2.56E-01
3 Broy./Diag. 0.20E+00 1.6 0.01067214 -1667.7987253258 9.53E-02
4 Broy./Diag. 0.20E+00 1.6 0.00214717 -1667.7221664093 7.66E-02
5 Broy./Diag. 0.20E+00 1.6 0.00274714 -1667.7080760243 1.41E-02
6 Broy./Diag. 0.20E+00 1.6 0.00039045 -1667.6676734953 4.04E-02
7 Broy./Diag. 0.20E+00 1.6 0.00067494 -1667.6646164076 3.06E-03
8 Broy./Diag. 0.20E+00 1.6 0.00030447 -1667.6660313654 -1.41E-03
9 Broy./Diag. 0.20E+00 1.6 0.00039986 -1667.6671165202 -1.09E-03
10 Broy./Diag. 0.20E+00 1.6 0.00012043 -1667.6648327508 2.28E-03
11 Broy./Diag. 0.20E+00 1.6 0.00010586 -1667.6590242078 5.81E-03
12 Broy./Diag. 0.20E+00 1.6 0.00012316 -1667.6565319390 2.49E-03
13 Broy./Diag. 0.20E+00 1.6 0.00006663 -1667.6556626909 8.69E-04
14 Broy./Diag. 0.20E+00 1.6 0.00011466 -1667.6547828049 8.80E-04
15 Broy./Diag. 0.20E+00 1.6 0.00003012 -1667.6539705729 8.12E-04
16 Broy./Diag. 0.20E+00 1.6 0.00005712 -1667.6536045411 3.66E-04
17 Broy./Diag. 0.20E+00 1.6 0.00004041 -1667.6535522072 5.23E-05
18 Broy./Diag. 0.20E+00 1.6 0.00003274 -1667.6537357924 -1.84E-04
19 Broy./Diag. 0.20E+00 1.6 0.00001106 -1667.6540097258 -2.74E-04
20 Broy./Diag. 0.20E+00 1.7 0.00000614 -1667.6542091050 -1.99E-04
21 Broy./Diag. 0.20E+00 1.6 0.00000622 -1667.6543923715 -1.83E-04
22 Broy./Diag. 0.20E+00 1.6 0.00000180 -1667.6545379307 -1.46E-04
23 Broy./Diag. 0.20E+00 1.6 0.00000401 -1667.6544152298 1.23E-04
24 Broy./Diag. 0.20E+00 1.6 0.00000394 -1667.6543531249 6.21E-05
25 Broy./Diag. 0.20E+00 1.6 0.00000377 -1667.6543994910 -4.64E-05
26 Broy./Diag. 0.20E+00 1.6 0.00000438 -1667.6544421611 -4.27E-05
27 Broy./Diag. 0.20E+00 1.6 0.00000208 -1667.6544531448 -1.10E-05
28 Broy./Diag. 0.20E+00 1.6 0.00000172 -1667.6544377839 1.54E-05
29 Broy./Diag. 0.20E+00 1.6 0.00000162 -1667.6544052087 3.26E-05
30 Broy./Diag. 0.20E+00 1.6 0.00000094 -1667.6543849358 2.03E-05
31 Broy./Diag. 0.20E+00 1.6 0.00000060 -1667.6543787489 6.19E-06
32 Broy./Diag. 0.20E+00 1.6 0.00000044 -1667.6543823344 -3.59E-06
33 Broy./Diag. 0.20E+00 1.6 0.00000041 -1667.6543970772 -1.47E-05
34 Broy./Diag. 0.20E+00 1.6 0.00000028 -1667.6544035654 -6.49E-06
35 Broy./Diag. 0.20E+00 1.6 0.00000031 -1667.6543971341 6.43E-06
36 Broy./Diag. 0.20E+00 1.6 0.00000027 -1667.6543927284 4.41E-06
37 Broy./Diag. 0.20E+00 1.6 0.00000013 -1667.6543923409 3.88E-07
38 Broy./Diag. 0.20E+00 1.7 0.00000010 -1667.6543940215 -1.68E-06
39 Broy./Diag. 0.20E+00 1.6 0.00000009 -1667.6543959286 -1.91E-06
40 Broy./Diag. 0.20E+00 1.6 0.00000006 -1667.6543963165 -3.88E-07
41 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6543962777 3.88E-08
42 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6543961758 1.02E-07
43 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6543959925 1.83E-07
44 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6543960701 -7.76E-08
45 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6543964318 -3.62E-07
46 Broy./Diag. 0.20E+00 1.6 8.6556E-09 -1667.6543966298 -1.98E-07
47 Broy./Diag. 0.20E+00 1.6 7.2606E-09 -1667.6543967646 -1.35E-07
48 Broy./Diag. 0.20E+00 1.6 5.1682E-09 -1667.6543968465 -8.19E-08
49 Broy./Diag. 0.20E+00 1.6 8.7615E-09 -1667.6543968766 -3.02E-08
50 Broy./Diag. 0.20E+00 1.6 3.2951E-09 -1667.6543969305 -5.39E-08
51 Broy./Diag. 0.20E+00 1.6 2.0440E-09 -1667.6543969554 -2.49E-08
52 Broy./Diag. 0.20E+00 1.6 2.2391E-09 -1667.6543969320 2.34E-08
53 Broy./Diag. 0.20E+00 1.6 7.9554E-10 -1667.6543969186 1.34E-08
*** SCF run converged in 53 steps ***
Electronic density on regular grids: -271.9999999970 0.0000000030
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000158
Total charge density g-space grids: -0.0000000158
Overlap energy of the core charge distribution: 0.00000000732394
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.96912930116798
Hartree energy: 477.94459337150931
Exchange-correlation energy: -173.21974654724858
Dispersion energy: 1.31200545354922
Electronic entropic energy: -0.00093308842624
Fermi energy: -0.19180646138095
Total energy: -1667.65439691861957
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.031559 -0.031559
2 Ir 1 17.030521 -0.030521
3 Ir 1 17.030857 -0.030857
4 Ir 1 17.030809 -0.030809
5 Ir 1 16.970616 0.029384
6 Ir 1 16.970225 0.029775
7 Ir 1 16.967483 0.032517
8 Ir 1 16.968021 0.031979
9 Ir 1 16.969793 0.030207
10 Ir 1 16.969431 0.030569
11 Ir 1 16.968579 0.031421
12 Ir 1 16.968042 0.031958
13 Ir 1 17.034149 -0.034149
14 Ir 1 17.033230 -0.033230
15 Ir 1 17.028783 -0.028783
16 Ir 1 17.027902 -0.027902
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.996 0.004
6 Ir 1 17.000 16.996 0.004
7 Ir 1 17.000 16.994 0.006
8 Ir 1 17.000 16.994 0.006
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.006 -0.006
14 Ir 1 17.000 17.006 -0.006
15 Ir 1 17.000 17.004 -0.004
16 Ir 1 17.000 17.004 -0.004
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.654396971416872
-------- Informations at step = 16 ------------
Optimization Method = BFGS
Total Energy = -1667.6543969714
Real energy change = 0.0010524807
Predicted change in energy = -0.0005807913
Scaling factor = 0.8557061612
Step size = 0.0578531041
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 88.075
Convergence check :
Max. step size = 0.0578531041
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0263724168
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0151729253
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0046482686
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 17
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.02064036 -1667.6647514286 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.00887747 -1667.5040583795 1.61E-01
3 Broy./Diag. 0.20E+00 1.6 0.00492116 -1667.5886927858 -8.46E-02
4 Broy./Diag. 0.20E+00 1.6 0.00243789 -1667.6290061764 -4.03E-02
5 Broy./Diag. 0.20E+00 1.6 0.00107739 -1667.6455480236 -1.65E-02
6 Broy./Diag. 0.20E+00 1.6 0.00029807 -1667.6532484775 -7.70E-03
7 Broy./Diag. 0.20E+00 1.6 0.00043522 -1667.6512946476 1.95E-03
8 Broy./Diag. 0.20E+00 1.6 0.00019457 -1667.6496194290 1.68E-03
9 Broy./Diag. 0.20E+00 1.6 0.00022755 -1667.6487494265 8.70E-04
10 Broy./Diag. 0.20E+00 1.6 0.00007631 -1667.6498131111 -1.06E-03
11 Broy./Diag. 0.20E+00 1.6 0.00006517 -1667.6529612801 -3.15E-03
12 Broy./Diag. 0.20E+00 1.6 0.00008923 -1667.6540457935 -1.08E-03
13 Broy./Diag. 0.20E+00 1.6 0.00004713 -1667.6545721981 -5.26E-04
14 Broy./Diag. 0.20E+00 1.6 0.00007612 -1667.6550218813 -4.50E-04
15 Broy./Diag. 0.20E+00 1.6 0.00001353 -1667.6556011322 -5.79E-04
16 Broy./Diag. 0.20E+00 1.6 0.00003538 -1667.6559684758 -3.67E-04
17 Broy./Diag. 0.20E+00 1.6 0.00001641 -1667.6560883721 -1.20E-04
18 Broy./Diag. 0.20E+00 1.6 0.00001620 -1667.6560183474 7.00E-05
19 Broy./Diag. 0.20E+00 1.6 0.00000545 -1667.6559210071 9.73E-05
20 Broy./Diag. 0.20E+00 1.6 0.00000564 -1667.6557864884 1.35E-04
21 Broy./Diag. 0.20E+00 1.7 0.00000507 -1667.6556299097 1.57E-04
22 Broy./Diag. 0.20E+00 1.6 0.00000483 -1667.6555471296 8.28E-05
23 Broy./Diag. 0.20E+00 1.6 0.00000271 -1667.6556122679 -6.51E-05
24 Broy./Diag. 0.20E+00 1.6 0.00000530 -1667.6556482587 -3.60E-05
25 Broy./Diag. 0.20E+00 1.6 0.00000160 -1667.6556476362 6.22E-07
26 Broy./Diag. 0.20E+00 1.6 0.00000238 -1667.6556248204 2.28E-05
27 Broy./Diag. 0.20E+00 1.6 0.00000128 -1667.6556101991 1.46E-05
28 Broy./Diag. 0.20E+00 1.6 0.00000094 -1667.6556123738 -2.17E-06
29 Broy./Diag. 0.20E+00 1.6 0.00000075 -1667.6556132698 -8.96E-07
30 Broy./Diag. 0.20E+00 1.6 0.00000141 -1667.6556179842 -4.71E-06
31 Broy./Diag. 0.20E+00 1.6 0.00000025 -1667.6556203344 -2.35E-06
32 Broy./Diag. 0.20E+00 1.6 0.00000049 -1667.6556185264 1.81E-06
33 Broy./Diag. 0.20E+00 1.6 0.00000032 -1667.6556175081 1.02E-06
34 Broy./Diag. 0.20E+00 1.6 0.00000026 -1667.6556174430 6.51E-08
35 Broy./Diag. 0.20E+00 1.6 0.00000017 -1667.6556190909 -1.65E-06
36 Broy./Diag. 0.20E+00 1.6 0.00000020 -1667.6556199236 -8.33E-07
37 Broy./Diag. 0.20E+00 1.6 0.00000010 -1667.6556188689 1.05E-06
38 Broy./Diag. 0.20E+00 1.6 0.00000006 -1667.6556164501 2.42E-06
39 Broy./Diag. 0.20E+00 1.6 0.00000009 -1667.6556146721 1.78E-06
40 Broy./Diag. 0.20E+00 1.6 0.00000013 -1667.6556146559 1.62E-08
41 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.6556144714 1.84E-07
42 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.6556144147 5.67E-08
43 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6556141592 2.56E-07
44 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6556136635 4.96E-07
45 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6556131615 5.02E-07
46 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6556130804 8.11E-08
47 Broy./Diag. 0.20E+00 1.6 5.0723E-09 -1667.6556131662 -8.58E-08
48 Broy./Diag. 0.20E+00 1.6 8.0835E-09 -1667.6556133219 -1.56E-07
49 Broy./Diag. 0.20E+00 1.6 5.3300E-09 -1667.6556134105 -8.86E-08
50 Broy./Diag. 0.20E+00 1.6 7.4056E-09 -1667.6556133652 4.53E-08
51 Broy./Diag. 0.20E+00 1.6 2.5826E-09 -1667.6556132602 1.05E-07
52 Broy./Diag. 0.20E+00 1.6 4.1921E-09 -1667.6556132179 4.23E-08
53 Broy./Diag. 0.20E+00 1.6 2.2340E-09 -1667.6556131312 8.67E-08
54 Broy./Diag. 0.20E+00 1.6 2.8239E-09 -1667.6556131016 2.97E-08
55 Broy./Diag. 0.20E+00 1.6 2.5285E-09 -1667.6556130977 3.82E-09
56 Broy./Diag. 0.20E+00 1.6 8.9581E-10 -1667.6556131067 -9.00E-09
*** SCF run converged in 56 steps ***
Electronic density on regular grids: -271.9999999944 0.0000000056
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000131
Total charge density g-space grids: -0.0000000131
Overlap energy of the core charge distribution: 0.00000000766125
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.99172746485181
Hartree energy: 477.92936580396895
Exchange-correlation energy: -173.22786270693413
Dispersion energy: 1.31152138684445
Electronic entropic energy: -0.00091964664073
Fermi energy: -0.19198832402093
Total energy: -1667.65561310674366
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.031444 -0.031444
2 Ir 1 17.031410 -0.031410
3 Ir 1 17.031082 -0.031082
4 Ir 1 17.031132 -0.031132
5 Ir 1 16.969043 0.030957
6 Ir 1 16.968560 0.031440
7 Ir 1 16.968543 0.031457
8 Ir 1 16.968786 0.031214
9 Ir 1 16.968556 0.031444
10 Ir 1 16.968455 0.031545
11 Ir 1 16.968939 0.031061
12 Ir 1 16.968985 0.031015
13 Ir 1 17.031232 -0.031232
14 Ir 1 17.031244 -0.031244
15 Ir 1 17.031308 -0.031308
16 Ir 1 17.031281 -0.031281
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.995 0.005
8 Ir 1 17.000 16.995 0.005
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.005 -0.005
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.655613094088494
-------- Informations at step = 17 ------------
Optimization Method = BFGS
Total Energy = -1667.6556130941
Real energy change = -0.0012161227
Predicted change in energy = -0.0012195962
Scaling factor = 0.8557061612
Step size = 0.0372511690
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 92.984
Convergence check :
Max. step size = 0.0372511690
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0159793607
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0010752915
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0003075340
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 18
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.3 0.00838134 -1667.6629143416 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.00501006 -1667.5485129152 1.14E-01
3 Broy./Diag. 0.20E+00 1.6 0.00273201 -1667.6036242493 -5.51E-02
4 Broy./Diag. 0.20E+00 1.6 0.00060457 -1667.6329497931 -2.93E-02
5 Broy./Diag. 0.20E+00 1.6 0.00054390 -1667.6380001524 -5.05E-03
6 Broy./Diag. 0.20E+00 1.6 0.00010542 -1667.6513047471 -1.33E-02
7 Broy./Diag. 0.20E+00 1.6 0.00011187 -1667.6504447262 8.60E-04
8 Broy./Diag. 0.20E+00 1.6 0.00002995 -1667.6499453599 4.99E-04
9 Broy./Diag. 0.20E+00 1.6 0.00009372 -1667.6509083695 -9.63E-04
10 Broy./Diag. 0.20E+00 1.6 0.00004814 -1667.6535473134 -2.64E-03
11 Broy./Diag. 0.20E+00 1.6 0.00005813 -1667.6549505170 -1.40E-03
12 Broy./Diag. 0.20E+00 1.6 0.00003868 -1667.6554535239 -5.03E-04
13 Broy./Diag. 0.20E+00 1.6 0.00001435 -1667.6554546142 -1.09E-06
14 Broy./Diag. 0.20E+00 1.6 0.00002429 -1667.6556737933 -2.19E-04
15 Broy./Diag. 0.20E+00 1.6 0.00001523 -1667.6558796412 -2.06E-04
16 Broy./Diag. 0.20E+00 1.6 0.00000996 -1667.6559294683 -4.98E-05
17 Broy./Diag. 0.20E+00 1.6 0.00001056 -1667.6559117198 1.77E-05
18 Broy./Diag. 0.20E+00 1.6 0.00000305 -1667.6557621071 1.50E-04
19 Broy./Diag. 0.20E+00 1.7 0.00000663 -1667.6556322063 1.30E-04
20 Broy./Diag. 0.20E+00 1.6 0.00000311 -1667.6555714619 6.07E-05
21 Broy./Diag. 0.20E+00 1.6 0.00000425 -1667.6555802215 -8.76E-06
22 Broy./Diag. 0.20E+00 1.6 0.00000111 -1667.6555988840 -1.87E-05
23 Broy./Diag. 0.20E+00 1.6 0.00000147 -1667.6556332138 -3.43E-05
24 Broy./Diag. 0.20E+00 1.6 0.00000055 -1667.6556389604 -5.75E-06
25 Broy./Diag. 0.20E+00 1.6 0.00000126 -1667.6556132846 2.57E-05
26 Broy./Diag. 0.20E+00 1.6 0.00000081 -1667.6555826216 3.07E-05
27 Broy./Diag. 0.20E+00 1.6 0.00000092 -1667.6555761585 6.46E-06
28 Broy./Diag. 0.20E+00 1.6 0.00000054 -1667.6555794970 -3.34E-06
29 Broy./Diag. 0.20E+00 1.6 0.00000034 -1667.6555917599 -1.23E-05
30 Broy./Diag. 0.20E+00 1.6 0.00000025 -1667.6556007157 -8.96E-06
31 Broy./Diag. 0.20E+00 1.6 0.00000023 -1667.6556060710 -5.36E-06
32 Broy./Diag. 0.20E+00 1.6 0.00000022 -1667.6556055920 4.79E-07
33 Broy./Diag. 0.20E+00 1.6 0.00000014 -1667.6556017616 3.83E-06
34 Broy./Diag. 0.20E+00 1.6 0.00000014 -1667.6556005363 1.23E-06
35 Broy./Diag. 0.20E+00 1.6 0.00000009 -1667.6556000967 4.40E-07
36 Broy./Diag. 0.20E+00 1.6 0.00000011 -1667.6555992680 8.29E-07
37 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.6555975527 1.72E-06
38 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.6555967148 8.38E-07
39 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6555963399 3.75E-07
40 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6555964887 -1.49E-07
41 Broy./Diag. 0.20E+00 1.6 9.3964E-09 -1667.6555966577 -1.69E-07
42 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6555967395 -8.18E-08
43 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6555967813 -4.18E-08
44 Broy./Diag. 0.20E+00 1.6 5.5212E-09 -1667.6555967641 1.73E-08
45 Broy./Diag. 0.20E+00 1.6 8.0858E-09 -1667.6555967907 -2.67E-08
46 Broy./Diag. 0.20E+00 1.6 2.4038E-09 -1667.6555968854 -9.47E-08
47 Broy./Diag. 0.20E+00 1.6 2.9139E-09 -1667.6555969679 -8.25E-08
48 Broy./Diag. 0.20E+00 1.6 2.7671E-09 -1667.6555970000 -3.21E-08
49 Broy./Diag. 0.20E+00 1.6 2.2023E-09 -1667.6555969827 1.73E-08
50 Broy./Diag. 0.20E+00 1.6 2.3394E-09 -1667.6555969088 7.39E-08
51 Broy./Diag. 0.20E+00 1.6 1.3360E-09 -1667.6555968337 7.51E-08
52 Broy./Diag. 0.20E+00 1.6 8.2717E-10 -1667.6555968114 2.23E-08
*** SCF run converged in 52 steps ***
Electronic density on regular grids: -271.9999999947 0.0000000053
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000134
Total charge density g-space grids: -0.0000000134
Overlap energy of the core charge distribution: 0.00000000796893
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 584.01258196548758
Hartree energy: 477.91553996280709
Exchange-correlation energy: -173.23454863037392
Dispersion energy: 1.31118326344820
Electronic entropic energy: -0.00090796422741
Fermi energy: -0.19209874519672
Total energy: -1667.65559681138302
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.030956 -0.030956
2 Ir 1 17.031032 -0.031032
3 Ir 1 17.031772 -0.031772
4 Ir 1 17.031926 -0.031926
5 Ir 1 16.968597 0.031403
6 Ir 1 16.968347 0.031653
7 Ir 1 16.968560 0.031440
8 Ir 1 16.968811 0.031189
9 Ir 1 16.968964 0.031036
10 Ir 1 16.968941 0.031059
11 Ir 1 16.968134 0.031866
12 Ir 1 16.968276 0.031724
13 Ir 1 17.031314 -0.031314
14 Ir 1 17.031285 -0.031285
15 Ir 1 17.031521 -0.031521
16 Ir 1 17.031565 -0.031565
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.995 0.005
8 Ir 1 17.000 16.995 0.005
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.005 -0.005
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.655596815489389
-------- Informations at step = 18 ------------
Optimization Method = BFGS
Total Energy = -1667.6555968155
Real energy change = 0.0000162786
Predicted change in energy = -0.0000259170
Scaling factor = 0.8557061612
Step size = 0.0174258689
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 86.521
Convergence check :
Max. step size = 0.0174258689
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0083741865
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0028030503
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0006671026
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 19
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.00782461 -1667.6531570019 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.00178248 -1667.6904833784 -3.73E-02
3 Broy./Diag. 0.20E+00 1.7 0.00099898 -1667.6749420488 1.55E-02
4 Broy./Diag. 0.20E+00 1.6 0.00023300 -1667.6644119048 1.05E-02
5 Broy./Diag. 0.20E+00 1.6 0.00019055 -1667.6620706092 2.34E-03
6 Broy./Diag. 0.20E+00 1.6 0.00003597 -1667.6569775398 5.09E-03
7 Broy./Diag. 0.20E+00 1.6 0.00007838 -1667.6571544942 -1.77E-04
8 Broy./Diag. 0.20E+00 1.6 0.00002282 -1667.6574099721 -2.55E-04
9 Broy./Diag. 0.20E+00 1.6 0.00004039 -1667.6573373926 7.26E-05
10 Broy./Diag. 0.20E+00 1.6 0.00001920 -1667.6568785069 4.59E-04
11 Broy./Diag. 0.20E+00 1.6 0.00001314 -1667.6560331290 8.45E-04
12 Broy./Diag. 0.20E+00 1.6 0.00001851 -1667.6558546574 1.78E-04
13 Broy./Diag. 0.20E+00 1.6 0.00000561 -1667.6557222394 1.32E-04
14 Broy./Diag. 0.20E+00 1.6 0.00001269 -1667.6556150451 1.07E-04
15 Broy./Diag. 0.20E+00 1.6 0.00000438 -1667.6554994867 1.16E-04
16 Broy./Diag. 0.20E+00 1.6 0.00000697 -1667.6554748139 2.47E-05
17 Broy./Diag. 0.20E+00 1.6 0.00000341 -1667.6554887780 -1.40E-05
18 Broy./Diag. 0.20E+00 1.6 0.00000424 -1667.6555363562 -4.76E-05
19 Broy./Diag. 0.20E+00 1.6 0.00000065 -1667.6556196032 -8.32E-05
20 Broy./Diag. 0.20E+00 1.6 0.00000133 -1667.6556326147 -1.30E-05
21 Broy./Diag. 0.20E+00 1.6 0.00000108 -1667.6556305614 2.05E-06
22 Broy./Diag. 0.20E+00 1.6 0.00000093 -1667.6556235826 6.98E-06
23 Broy./Diag. 0.20E+00 1.6 0.00000080 -1667.6556193647 4.22E-06
24 Broy./Diag. 0.20E+00 1.6 0.00000047 -1667.6556222449 -2.88E-06
25 Broy./Diag. 0.20E+00 1.6 0.00000042 -1667.6556232221 -9.77E-07
26 Broy./Diag. 0.20E+00 1.6 0.00000040 -1667.6556227191 5.03E-07
27 Broy./Diag. 0.20E+00 1.6 0.00000021 -1667.6556236316 -9.12E-07
28 Broy./Diag. 0.20E+00 1.6 0.00000031 -1667.6556236826 -5.10E-08
29 Broy./Diag. 0.20E+00 1.6 0.00000012 -1667.6556235563 1.26E-07
30 Broy./Diag. 0.20E+00 1.6 0.00000012 -1667.6556234651 9.12E-08
31 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6556240441 -5.79E-07
32 Broy./Diag. 0.20E+00 1.6 0.00000012 -1667.6556241687 -1.25E-07
33 Broy./Diag. 0.20E+00 1.6 0.00000006 -1667.6556238240 3.45E-07
34 Broy./Diag. 0.20E+00 1.6 0.00000008 -1667.6556235318 2.92E-07
35 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6556236564 -1.25E-07
36 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.6556240587 -4.02E-07
37 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6556241511 -9.25E-08
38 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6556241481 3.07E-09
39 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6556241557 -7.59E-09
40 Broy./Diag. 0.20E+00 1.7 7.1521E-09 -1667.6556241203 3.54E-08
41 Broy./Diag. 0.20E+00 1.6 3.6262E-09 -1667.6556240529 6.73E-08
42 Broy./Diag. 0.20E+00 1.6 6.0952E-09 -1667.6556240368 1.62E-08
43 Broy./Diag. 0.20E+00 1.6 3.2303E-09 -1667.6556240788 -4.20E-08
44 Broy./Diag. 0.20E+00 1.6 3.6341E-09 -1667.6556241252 -4.64E-08
45 Broy./Diag. 0.20E+00 1.6 2.4728E-09 -1667.6556241315 -6.27E-09
46 Broy./Diag. 0.20E+00 1.6 2.4577E-09 -1667.6556240796 5.19E-08
47 Broy./Diag. 0.20E+00 1.6 1.6303E-09 -1667.6556240275 5.21E-08
48 Broy./Diag. 0.20E+00 1.6 8.5224E-10 -1667.6556239960 3.15E-08
*** SCF run converged in 48 steps ***
Electronic density on regular grids: -271.9999999969 0.0000000031
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000156
Total charge density g-space grids: -0.0000000156
Overlap energy of the core charge distribution: 0.00000000785535
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 584.00502983876993
Hartree energy: 477.92054442898132
Exchange-correlation energy: -173.23214345599126
Dispersion energy: 1.31130262583202
Electronic entropic energy: -0.00091202496944
Fermi energy: -0.19205990724503
Total energy: -1667.65562399601527
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.031553 -0.031553
2 Ir 1 17.031493 -0.031493
3 Ir 1 17.031218 -0.031218
4 Ir 1 17.031210 -0.031210
5 Ir 1 16.968818 0.031182
6 Ir 1 16.968489 0.031511
7 Ir 1 16.968547 0.031453
8 Ir 1 16.968671 0.031329
9 Ir 1 16.968456 0.031544
10 Ir 1 16.968315 0.031685
11 Ir 1 16.968869 0.031131
12 Ir 1 16.968886 0.031114
13 Ir 1 17.031379 -0.031379
14 Ir 1 17.031328 -0.031328
15 Ir 1 17.031385 -0.031385
16 Ir 1 17.031383 -0.031383
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.995 0.005
8 Ir 1 17.000 16.995 0.005
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.005 -0.005
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.655623976183733
-------- Informations at step = 19 ------------
Optimization Method = BFGS
Total Energy = -1667.6556239762
Real energy change = -0.0000271607
Predicted change in energy = -0.0000303643
Scaling factor = 0.8557061612
Step size = 0.0077834453
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 79.561
Convergence check :
Max. step size = 0.0077834453
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0032659505
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0009684452
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0002311899
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 20
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.00648561 -1667.6514294879 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.00296657 -1667.7146200309 -6.32E-02
3 Broy./Diag. 0.20E+00 1.6 0.00173977 -1667.6886529477 2.60E-02
4 Broy./Diag. 0.20E+00 1.6 0.00035551 -1667.6709631975 1.77E-02
5 Broy./Diag. 0.20E+00 1.6 0.00030580 -1667.6673905514 3.57E-03
6 Broy./Diag. 0.20E+00 1.6 0.00006057 -1667.6586700383 8.72E-03
7 Broy./Diag. 0.20E+00 1.6 0.00006555 -1667.6590055116 -3.35E-04
8 Broy./Diag. 0.20E+00 1.6 0.00001643 -1667.6590638632 -5.84E-05
9 Broy./Diag. 0.20E+00 1.7 0.00006555 -1667.6584407359 6.23E-04
10 Broy./Diag. 0.20E+00 1.6 0.00002145 -1667.6566499516 1.79E-03
11 Broy./Diag. 0.20E+00 1.6 0.00003565 -1667.6559240496 7.26E-04
12 Broy./Diag. 0.20E+00 1.6 0.00002217 -1667.6557567495 1.67E-04
13 Broy./Diag. 0.20E+00 1.6 0.00000815 -1667.6557344785 2.23E-05
14 Broy./Diag. 0.20E+00 1.6 0.00001472 -1667.6555491972 1.85E-04
15 Broy./Diag. 0.20E+00 1.6 0.00000685 -1667.6553734472 1.76E-04
16 Broy./Diag. 0.20E+00 1.6 0.00000839 -1667.6553786631 -5.22E-06
17 Broy./Diag. 0.20E+00 1.6 0.00000688 -1667.6554443896 -6.57E-05
18 Broy./Diag. 0.20E+00 1.6 0.00000669 -1667.6555877663 -1.43E-04
19 Broy./Diag. 0.20E+00 1.6 0.00000339 -1667.6556404726 -5.27E-05
20 Broy./Diag. 0.20E+00 1.6 0.00000148 -1667.6556678208 -2.73E-05
21 Broy./Diag. 0.20E+00 1.6 0.00000213 -1667.6556587594 9.06E-06
22 Broy./Diag. 0.20E+00 1.6 0.00000055 -1667.6556234775 3.53E-05
23 Broy./Diag. 0.20E+00 1.7 0.00000161 -1667.6556170521 6.43E-06
24 Broy./Diag. 0.20E+00 1.6 0.00000057 -1667.6556297279 -1.27E-05
25 Broy./Diag. 0.20E+00 1.6 0.00000085 -1667.6556327030 -2.98E-06
26 Broy./Diag. 0.20E+00 1.6 0.00000061 -1667.6556267103 5.99E-06
27 Broy./Diag. 0.20E+00 1.6 0.00000074 -1667.6556200511 6.66E-06
28 Broy./Diag. 0.20E+00 1.7 0.00000036 -1667.6556150515 5.00E-06
29 Broy./Diag. 0.20E+00 1.6 0.00000043 -1667.6556186787 -3.63E-06
30 Broy./Diag. 0.20E+00 1.6 0.00000036 -1667.6556227450 -4.07E-06
31 Broy./Diag. 0.20E+00 1.6 0.00000024 -1667.6556220715 6.74E-07
32 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.6556222321 -1.61E-07
33 Broy./Diag. 0.20E+00 1.6 0.00000014 -1667.6556217023 5.30E-07
34 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6556200697 1.63E-06
35 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.6556199097 1.60E-07
36 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6556206951 -7.85E-07
37 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.6556210907 -3.96E-07
38 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6556213496 -2.59E-07
39 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6556213789 -2.93E-08
40 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6556212773 1.02E-07
41 Broy./Diag. 0.20E+00 1.7 0.00000002 -1667.6556212955 -1.82E-08
42 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6556213153 -1.98E-08
43 Broy./Diag. 0.20E+00 1.6 9.5855E-09 -1667.6556213392 -2.38E-08
44 Broy./Diag. 0.20E+00 1.6 4.1347E-09 -1667.6556215272 -1.88E-07
45 Broy./Diag. 0.20E+00 1.6 8.1390E-09 -1667.6556216608 -1.34E-07
46 Broy./Diag. 0.20E+00 1.7 2.3827E-09 -1667.6556217440 -8.32E-08
47 Broy./Diag. 0.20E+00 1.6 3.7100E-09 -1667.6556217325 1.15E-08
48 Broy./Diag. 0.20E+00 1.6 1.8293E-09 -1667.6556217380 -5.49E-09
49 Broy./Diag. 0.20E+00 1.6 2.6367E-09 -1667.6556217381 -1.29E-10
50 Broy./Diag. 0.20E+00 1.6 6.8457E-10 -1667.6556217482 -1.01E-08
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -271.9999999967 0.0000000033
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000155
Total charge density g-space grids: -0.0000000155
Overlap energy of the core charge distribution: 0.00000000766690
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.99229349446887
Hartree energy: 477.92898506195030
Exchange-correlation energy: -173.22804670470305
Dispersion energy: 1.31151085787795
Electronic entropic energy: -0.00091904900884
Fermi energy: -0.19199171473414
Total energy: -1667.65562174824390
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.031132 -0.031132
2 Ir 1 17.031214 -0.031214
3 Ir 1 17.031320 -0.031320
4 Ir 1 17.031430 -0.031430
5 Ir 1 16.968942 0.031058
6 Ir 1 16.968581 0.031419
7 Ir 1 16.968661 0.031339
8 Ir 1 16.968719 0.031281
9 Ir 1 16.968725 0.031275
10 Ir 1 16.968721 0.031279
11 Ir 1 16.968662 0.031338
12 Ir 1 16.968799 0.031201
13 Ir 1 17.031195 -0.031195
14 Ir 1 17.031225 -0.031225
15 Ir 1 17.031328 -0.031328
16 Ir 1 17.031346 -0.031346
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.995 0.005
8 Ir 1 17.000 16.995 0.005
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.005 -0.005
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.655621795205207
-------- Informations at step = 20 ------------
Optimization Method = BFGS
Total Energy = -1667.6556217952
Real energy change = 0.0000021810
Predicted change in energy = -0.0000092898
Scaling factor = 0.8557061612
Step size = 0.0089754579
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 82.869
Convergence check :
Max. step size = 0.0089754579
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0050323743
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0010262118
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0002832218
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 21
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.00757199 -1667.6582152630 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.00167619 -1667.6188517989 3.94E-02
3 Broy./Diag. 0.20E+00 1.6 0.00101090 -1667.6366348919 -1.78E-02
4 Broy./Diag. 0.20E+00 1.6 0.00020481 -1667.6472208046 -1.06E-02
5 Broy./Diag. 0.20E+00 1.6 0.00020672 -1667.6492646614 -2.04E-03
6 Broy./Diag. 0.20E+00 1.6 0.00003587 -1667.6540071427 -4.74E-03
7 Broy./Diag. 0.20E+00 1.6 0.00003874 -1667.6537122836 2.95E-04
8 Broy./Diag. 0.20E+00 1.6 0.00001177 -1667.6536343953 7.79E-05
9 Broy./Diag. 0.20E+00 1.6 0.00004661 -1667.6539420817 -3.08E-04
10 Broy./Diag. 0.20E+00 1.6 0.00001452 -1667.6549195039 -9.77E-04
11 Broy./Diag. 0.20E+00 1.6 0.00002162 -1667.6554370651 -5.18E-04
12 Broy./Diag. 0.20E+00 1.6 0.00001452 -1667.6555461122 -1.09E-04
13 Broy./Diag. 0.20E+00 1.6 0.00000386 -1667.6556063800 -6.03E-05
14 Broy./Diag. 0.20E+00 1.7 0.00001065 -1667.6556800284 -7.36E-05
15 Broy./Diag. 0.20E+00 1.6 0.00000324 -1667.6557507202 -7.07E-05
16 Broy./Diag. 0.20E+00 1.6 0.00000521 -1667.6557573418 -6.62E-06
17 Broy./Diag. 0.20E+00 1.6 0.00000467 -1667.6557482295 9.11E-06
18 Broy./Diag. 0.20E+00 1.6 0.00000324 -1667.6556994117 4.88E-05
19 Broy./Diag. 0.20E+00 1.6 0.00000218 -1667.6556280237 7.14E-05
20 Broy./Diag. 0.20E+00 1.6 0.00000068 -1667.6556137480 1.43E-05
21 Broy./Diag. 0.20E+00 1.7 0.00000106 -1667.6556280274 -1.43E-05
22 Broy./Diag. 0.20E+00 1.6 0.00000055 -1667.6556419111 -1.39E-05
23 Broy./Diag. 0.20E+00 1.6 0.00000076 -1667.6556549998 -1.31E-05
24 Broy./Diag. 0.20E+00 1.6 0.00000033 -1667.6556583875 -3.39E-06
25 Broy./Diag. 0.20E+00 1.6 0.00000049 -1667.6556475083 1.09E-05
26 Broy./Diag. 0.20E+00 1.6 0.00000034 -1667.6556373097 1.02E-05
27 Broy./Diag. 0.20E+00 1.7 0.00000033 -1667.6556333008 4.01E-06
28 Broy./Diag. 0.20E+00 1.6 0.00000027 -1667.6556315237 1.78E-06
29 Broy./Diag. 0.20E+00 1.6 0.00000014 -1667.6556291678 2.36E-06
30 Broy./Diag. 0.20E+00 1.6 0.00000022 -1667.6556302904 -1.12E-06
31 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6556325320 -2.24E-06
32 Broy./Diag. 0.20E+00 1.7 0.00000009 -1667.6556325864 -5.44E-08
33 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6556323887 1.98E-07
34 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6556322602 1.28E-07
35 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6556324984 -2.38E-07
36 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6556326147 -1.16E-07
37 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6556325949 1.98E-08
38 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6556323827 2.12E-07
39 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6556320825 3.00E-07
40 Broy./Diag. 0.20E+00 1.6 6.4528E-09 -1667.6556319152 1.67E-07
41 Broy./Diag. 0.20E+00 1.6 2.5303E-09 -1667.6556318470 6.82E-08
42 Broy./Diag. 0.20E+00 1.6 3.5843E-09 -1667.6556317935 5.35E-08
43 Broy./Diag. 0.20E+00 1.6 9.3365E-10 -1667.6556317268 6.67E-08
*** SCF run converged in 43 steps ***
Electronic density on regular grids: -272.0000000036 -0.0000000036
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000223
Total charge density g-space grids: -0.0000000223
Overlap energy of the core charge distribution: 0.00000000777551
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.99976911718522
Hartree energy: 477.92402755562927
Exchange-correlation energy: -173.23045537690126
Dispersion energy: 1.31138721112943
Electronic entropic energy: -0.00091482514026
Fermi energy: -0.19203197258638
Total energy: -1667.65563172681323
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.031330 -0.031330
2 Ir 1 17.031321 -0.031321
3 Ir 1 17.031331 -0.031331
4 Ir 1 17.031345 -0.031345
5 Ir 1 16.968826 0.031174
6 Ir 1 16.968535 0.031465
7 Ir 1 16.968639 0.031361
8 Ir 1 16.968673 0.031327
9 Ir 1 16.968567 0.031433
10 Ir 1 16.968458 0.031542
11 Ir 1 16.968807 0.031193
12 Ir 1 16.968845 0.031155
13 Ir 1 17.031272 -0.031272
14 Ir 1 17.031271 -0.031271
15 Ir 1 17.031384 -0.031384
16 Ir 1 17.031395 -0.031395
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.995 0.005
8 Ir 1 17.000 16.995 0.005
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.005 -0.005
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.655631587000471
-------- Informations at step = 21 ------------
Optimization Method = BFGS
Total Energy = -1667.6556315870
Real energy change = -0.0000097918
Predicted change in energy = -0.0000082990
Scaling factor = 0.8557061612
Step size = 0.0073540242
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 71.873
Convergence check :
Max. step size = 0.0073540242
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0030390236
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0002653489
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0000888632
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 22
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.00187698 -1667.6569172218 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.00087140 -1667.6375431487 1.94E-02
3 Broy./Diag. 0.20E+00 1.6 0.00049301 -1667.6461111018 -8.57E-03
4 Broy./Diag. 0.20E+00 1.6 0.00014846 -1667.6514777441 -5.37E-03
5 Broy./Diag. 0.20E+00 1.6 0.00011333 -1667.6529016068 -1.42E-03
6 Broy./Diag. 0.20E+00 1.7 0.00002322 -1667.6551283949 -2.23E-03
7 Broy./Diag. 0.20E+00 1.6 0.00003444 -1667.6549719212 1.56E-04
8 Broy./Diag. 0.20E+00 1.6 0.00001826 -1667.6547461051 2.26E-04
9 Broy./Diag. 0.20E+00 1.6 0.00002337 -1667.6547548826 -8.78E-06
10 Broy./Diag. 0.20E+00 1.6 0.00001063 -1667.6549932401 -2.38E-04
11 Broy./Diag. 0.20E+00 1.6 0.00000645 -1667.6554247781 -4.32E-04
12 Broy./Diag. 0.20E+00 1.6 0.00001112 -1667.6554828333 -5.81E-05
13 Broy./Diag. 0.20E+00 1.6 0.00000311 -1667.6555763757 -9.35E-05
14 Broy./Diag. 0.20E+00 1.6 0.00000360 -1667.6556326521 -5.63E-05
15 Broy./Diag. 0.20E+00 1.6 0.00000257 -1667.6557020172 -6.94E-05
16 Broy./Diag. 0.20E+00 1.6 0.00000296 -1667.6557034688 -1.45E-06
17 Broy./Diag. 0.20E+00 1.6 0.00000222 -1667.6556892295 1.42E-05
18 Broy./Diag. 0.20E+00 1.6 0.00000193 -1667.6556752905 1.39E-05
19 Broy./Diag. 0.20E+00 1.6 0.00000084 -1667.6556599999 1.53E-05
20 Broy./Diag. 0.20E+00 1.6 0.00000029 -1667.6556407611 1.92E-05
21 Broy./Diag. 0.20E+00 1.6 0.00000055 -1667.6556298917 1.09E-05
22 Broy./Diag. 0.20E+00 1.6 0.00000048 -1667.6556230347 6.86E-06
23 Broy./Diag. 0.20E+00 1.6 0.00000046 -1667.6556303929 -7.36E-06
24 Broy./Diag. 0.20E+00 1.6 0.00000054 -1667.6556353463 -4.95E-06
25 Broy./Diag. 0.20E+00 1.6 0.00000014 -1667.6556368686 -1.52E-06
26 Broy./Diag. 0.20E+00 1.7 0.00000021 -1667.6556351468 1.72E-06
27 Broy./Diag. 0.20E+00 1.6 0.00000015 -1667.6556341118 1.03E-06
28 Broy./Diag. 0.20E+00 1.6 0.00000021 -1667.6556341461 -3.42E-08
29 Broy./Diag. 0.20E+00 1.6 0.00000006 -1667.6556336674 4.79E-07
30 Broy./Diag. 0.20E+00 1.6 0.00000010 -1667.6556339859 -3.18E-07
31 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6556348629 -8.77E-07
32 Broy./Diag. 0.20E+00 1.7 0.00000004 -1667.6556358380 -9.75E-07
33 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6556364998 -6.62E-07
34 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6556360563 4.43E-07
35 Broy./Diag. 0.20E+00 1.6 8.7409E-09 -1667.6556353809 6.75E-07
36 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6556354635 -8.26E-08
37 Broy./Diag. 0.20E+00 1.6 9.2335E-09 -1667.6556354655 -1.97E-09
38 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6556354005 6.50E-08
39 Broy./Diag. 0.20E+00 1.6 6.9516E-09 -1667.6556352811 1.19E-07
40 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6556351396 1.42E-07
41 Broy./Diag. 0.20E+00 1.6 3.5132E-09 -1667.6556349564 1.83E-07
42 Broy./Diag. 0.20E+00 1.6 2.2368E-09 -1667.6556349357 2.07E-08
43 Broy./Diag. 0.20E+00 1.6 1.2186E-09 -1667.6556349466 -1.09E-08
44 Broy./Diag. 0.20E+00 1.7 8.3840E-10 -1667.6556349637 -1.71E-08
*** SCF run converged in 44 steps ***
Electronic density on regular grids: -271.9999999948 0.0000000052
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000135
Total charge density g-space grids: -0.0000000135
Overlap energy of the core charge distribution: 0.00000000782948
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 584.00350914592354
Hartree energy: 477.92154134799847
Exchange-correlation energy: -173.23165317196415
Dispersion energy: 1.31132574431179
Electronic entropic energy: -0.00091262133846
Fermi energy: -0.19205168720284
Total energy: -1667.65563496373466
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.031371 -0.031371
2 Ir 1 17.031426 -0.031426
3 Ir 1 17.031288 -0.031288
4 Ir 1 17.031356 -0.031356
5 Ir 1 16.968804 0.031196
6 Ir 1 16.968490 0.031510
7 Ir 1 16.968696 0.031304
8 Ir 1 16.968565 0.031435
9 Ir 1 16.968420 0.031580
10 Ir 1 16.968418 0.031582
11 Ir 1 16.968799 0.031201
12 Ir 1 16.968936 0.031064
13 Ir 1 17.031315 -0.031315
14 Ir 1 17.031313 -0.031313
15 Ir 1 17.031391 -0.031391
16 Ir 1 17.031412 -0.031412
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.995 0.005
8 Ir 1 17.000 16.995 0.005
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.005 -0.005
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.655634892216995
-------- Informations at step = 22 ------------
Optimization Method = BFGS
Total Energy = -1667.6556348922
Real energy change = -0.0000033052
Predicted change in energy = -0.0000030890
Scaling factor = 0.8557061612
Step size = 0.0068061728
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 73.593
Convergence check :
Max. step size = 0.0068061728
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0020650883
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0004855008
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0001559067
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 23
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.00233172 -1667.6569271793 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.00086533 -1667.6392686175 1.77E-02
3 Broy./Diag. 0.20E+00 1.6 0.00071823 -1667.6470650441 -7.80E-03
4 Broy./Diag. 0.20E+00 1.6 0.00021586 -1667.6520148231 -4.95E-03
5 Broy./Diag. 0.20E+00 1.7 0.00025837 -1667.6530359711 -1.02E-03
6 Broy./Diag. 0.20E+00 1.6 0.00002636 -1667.6559662035 -2.93E-03
7 Broy./Diag. 0.20E+00 1.6 0.00006096 -1667.6555662444 4.00E-04
8 Broy./Diag. 0.20E+00 1.6 0.00002350 -1667.6549320647 6.34E-04
9 Broy./Diag. 0.20E+00 1.6 0.00001719 -1667.6548451496 8.69E-05
10 Broy./Diag. 0.20E+00 1.6 0.00000737 -1667.6549915041 -1.46E-04
11 Broy./Diag. 0.20E+00 1.7 0.00000424 -1667.6553419000 -3.50E-04
12 Broy./Diag. 0.20E+00 1.6 0.00001175 -1667.6553880009 -4.61E-05
13 Broy./Diag. 0.20E+00 1.6 0.00000455 -1667.6555271344 -1.39E-04
14 Broy./Diag. 0.20E+00 1.6 0.00000517 -1667.6555836004 -5.65E-05
15 Broy./Diag. 0.20E+00 1.6 0.00000302 -1667.6556452029 -6.16E-05
16 Broy./Diag. 0.20E+00 1.6 0.00000319 -1667.6556830211 -3.78E-05
17 Broy./Diag. 0.20E+00 1.6 0.00000145 -1667.6557090646 -2.60E-05
18 Broy./Diag. 0.20E+00 1.6 0.00000369 -1667.6557042769 4.79E-06
19 Broy./Diag. 0.20E+00 1.6 0.00000059 -1667.6556802505 2.40E-05
20 Broy./Diag. 0.20E+00 1.6 0.00000113 -1667.6556575965 2.27E-05
21 Broy./Diag. 0.20E+00 1.6 0.00000041 -1667.6556444632 1.31E-05
22 Broy./Diag. 0.20E+00 1.6 0.00000061 -1667.6556448847 -4.21E-07
23 Broy./Diag. 0.20E+00 1.6 0.00000039 -1667.6556493081 -4.42E-06
24 Broy./Diag. 0.20E+00 1.6 0.00000041 -1667.6556510162 -1.71E-06
25 Broy./Diag. 0.20E+00 1.6 0.00000016 -1667.6556515107 -4.94E-07
26 Broy./Diag. 0.20E+00 1.6 0.00000031 -1667.6556500335 1.48E-06
27 Broy./Diag. 0.20E+00 1.6 0.00000019 -1667.6556484710 1.56E-06
28 Broy./Diag. 0.20E+00 1.6 0.00000018 -1667.6556479379 5.33E-07
29 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.6556481323 -1.94E-07
30 Broy./Diag. 0.20E+00 1.6 0.00000012 -1667.6556491340 -1.00E-06
31 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6556498308 -6.97E-07
32 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.6556493225 5.08E-07
33 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.6556484830 8.39E-07
34 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6556477819 7.01E-07
35 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6556474832 2.99E-07
36 Broy./Diag. 0.20E+00 1.7 0.00000001 -1667.6556473304 1.53E-07
37 Broy./Diag. 0.20E+00 1.6 9.8773E-09 -1667.6556473571 -2.67E-08
38 Broy./Diag. 0.20E+00 1.6 6.6169E-09 -1667.6556473908 -3.37E-08
39 Broy./Diag. 0.20E+00 1.6 8.6080E-09 -1667.6556474333 -4.25E-08
40 Broy./Diag. 0.20E+00 1.6 4.4461E-09 -1667.6556474522 -1.89E-08
41 Broy./Diag. 0.20E+00 1.6 3.1425E-09 -1667.6556474463 5.86E-09
42 Broy./Diag. 0.20E+00 1.6 3.8570E-09 -1667.6556474318 1.46E-08
43 Broy./Diag. 0.20E+00 1.6 1.0333E-09 -1667.6556474129 1.89E-08
44 Broy./Diag. 0.20E+00 1.6 2.2745E-09 -1667.6556474097 3.20E-09
45 Broy./Diag. 0.20E+00 1.6 2.3802E-09 -1667.6556474074 2.30E-09
46 Broy./Diag. 0.20E+00 1.6 9.1011E-10 -1667.6556474128 -5.46E-09
*** SCF run converged in 46 steps ***
Electronic density on regular grids: -271.9999999951 0.0000000049
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000139
Total charge density g-space grids: -0.0000000139
Overlap energy of the core charge distribution: 0.00000000788111
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 584.00697226302839
Hartree energy: 477.91922067738898
Exchange-correlation energy: -173.23275285611589
Dispersion energy: 1.31126853196873
Electronic entropic energy: -0.00091062050624
Fermi energy: -0.19206948439484
Total energy: -1667.65564741284925
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.031467 -0.031467
2 Ir 1 17.031437 -0.031437
3 Ir 1 17.031346 -0.031346
4 Ir 1 17.031293 -0.031293
5 Ir 1 16.968713 0.031287
6 Ir 1 16.968471 0.031529
7 Ir 1 16.968851 0.031149
8 Ir 1 16.968412 0.031588
9 Ir 1 16.968139 0.031861
10 Ir 1 16.968042 0.031958
11 Ir 1 16.969166 0.030834
12 Ir 1 16.969170 0.030830
13 Ir 1 17.031295 -0.031295
14 Ir 1 17.031342 -0.031342
15 Ir 1 17.031402 -0.031402
16 Ir 1 17.031455 -0.031455
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.995 0.005
8 Ir 1 17.000 16.995 0.005
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.995 0.005
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 16.995 0.005
13 Ir 1 17.000 17.005 -0.005
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.655647366824724
-------- Informations at step = 23 ------------
Optimization Method = BFGS
Total Energy = -1667.6556473668
Real energy change = -0.0000124746
Predicted change in energy = -0.0000070291
Scaling factor = 0.8557061612
Step size = 0.0153520900
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 76.721
Convergence check :
Max. step size = 0.0153520900
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0044620037
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0006937093
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0002101396
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 24
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.02997030 -1667.6790802048 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.01770200 -1667.5126446427 1.66E-01
3 Broy./Diag. 0.20E+00 1.6 0.00935268 -1667.5949442488 -8.23E-02
4 Broy./Diag. 0.20E+00 1.6 0.00431419 -1667.6156605169 -2.07E-02
5 Broy./Diag. 0.20E+00 1.6 0.00237354 -1667.6399364431 -2.43E-02
6 Broy./Diag. 0.20E+00 1.6 0.00074308 -1667.6608957675 -2.10E-02
7 Broy./Diag. 0.20E+00 1.6 0.00077088 -1667.6556003957 5.30E-03
8 Broy./Diag. 0.20E+00 1.6 0.00014186 -1667.6502533225 5.35E-03
9 Broy./Diag. 0.20E+00 1.6 0.00024319 -1667.6494146398 8.39E-04
10 Broy./Diag. 0.20E+00 1.6 0.00004669 -1667.6499747053 -5.60E-04
11 Broy./Diag. 0.20E+00 1.6 0.00006084 -1667.6521201478 -2.15E-03
12 Broy./Diag. 0.20E+00 1.6 0.00004479 -1667.6538552226 -1.74E-03
13 Broy./Diag. 0.20E+00 1.6 0.00006532 -1667.6541177384 -2.63E-04
14 Broy./Diag. 0.20E+00 1.6 0.00003990 -1667.6548677178 -7.50E-04
15 Broy./Diag. 0.20E+00 1.6 0.00001690 -1667.6553314042 -4.64E-04
16 Broy./Diag. 0.20E+00 1.6 0.00002579 -1667.6557504691 -4.19E-04
17 Broy./Diag. 0.20E+00 1.6 0.00000646 -1667.6561155716 -3.65E-04
18 Broy./Diag. 0.20E+00 1.6 0.00001684 -1667.6561524939 -3.69E-05
19 Broy./Diag. 0.20E+00 1.6 0.00001285 -1667.6561074377 4.51E-05
20 Broy./Diag. 0.20E+00 1.6 0.00000945 -1667.6560109418 9.65E-05
21 Broy./Diag. 0.20E+00 1.6 0.00000670 -1667.6559326346 7.83E-05
22 Broy./Diag. 0.20E+00 1.6 0.00000604 -1667.6559037349 2.89E-05
23 Broy./Diag. 0.20E+00 1.6 0.00000382 -1667.6559517053 -4.80E-05
24 Broy./Diag. 0.20E+00 1.6 0.00000197 -1667.6560079898 -5.63E-05
25 Broy./Diag. 0.20E+00 1.6 0.00000280 -1667.6560150439 -7.05E-06
26 Broy./Diag. 0.20E+00 1.6 0.00000168 -1667.6559950077 2.00E-05
27 Broy./Diag. 0.20E+00 1.6 0.00000140 -1667.6559755109 1.95E-05
28 Broy./Diag. 0.20E+00 1.6 0.00000103 -1667.6559482570 2.73E-05
29 Broy./Diag. 0.20E+00 1.6 0.00000088 -1667.6559471588 1.10E-06
30 Broy./Diag. 0.20E+00 1.6 0.00000064 -1667.6559543307 -7.17E-06
31 Broy./Diag. 0.20E+00 1.6 0.00000089 -1667.6559566367 -2.31E-06
32 Broy./Diag. 0.20E+00 1.6 0.00000027 -1667.6559489387 7.70E-06
33 Broy./Diag. 0.20E+00 1.6 0.00000032 -1667.6559389155 1.00E-05
34 Broy./Diag. 0.20E+00 1.6 0.00000023 -1667.6559310803 7.84E-06
35 Broy./Diag. 0.20E+00 1.6 0.00000015 -1667.6559322320 -1.15E-06
36 Broy./Diag. 0.20E+00 1.6 0.00000014 -1667.6559351374 -2.91E-06
37 Broy./Diag. 0.20E+00 1.6 0.00000018 -1667.6559363262 -1.19E-06
38 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.6559364911 -1.65E-07
39 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.6559357806 7.11E-07
40 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.6559351080 6.73E-07
41 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.6559351126 -4.56E-09
42 Broy./Diag. 0.20E+00 1.6 9.6518E-09 -1667.6559357568 -6.44E-07
43 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6559362095 -4.53E-07
44 Broy./Diag. 0.20E+00 1.6 8.9480E-09 -1667.6559363690 -1.60E-07
45 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6559362603 1.09E-07
46 Broy./Diag. 0.20E+00 1.6 9.9532E-09 -1667.6559361074 1.53E-07
47 Broy./Diag. 0.20E+00 1.6 4.6613E-09 -1667.6559360451 6.23E-08
48 Broy./Diag. 0.20E+00 1.6 2.6686E-09 -1667.6559360252 1.99E-08
49 Broy./Diag. 0.20E+00 1.6 4.3021E-09 -1667.6559360226 2.59E-09
50 Broy./Diag. 0.20E+00 1.6 4.0446E-09 -1667.6559360232 -5.95E-10
51 Broy./Diag. 0.20E+00 1.6 1.7348E-09 -1667.6559360188 4.38E-09
52 Broy./Diag. 0.20E+00 1.6 1.2789E-09 -1667.6559359993 1.95E-08
53 Broy./Diag. 0.20E+00 1.6 1.7731E-09 -1667.6559359878 1.16E-08
54 Broy./Diag. 0.20E+00 1.6 7.4777E-10 -1667.6559359779 9.85E-09
*** SCF run converged in 54 steps ***
Electronic density on regular grids: -271.9999999953 0.0000000047
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000140
Total charge density g-space grids: -0.0000000140
Overlap energy of the core charge distribution: 0.00000000886531
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 584.04307866236297
Hartree energy: 477.89379310547952
Exchange-correlation energy: -173.24317250630378
Dispersion energy: 1.31073330064042
Electronic entropic energy: -0.00092313248489
Fermi energy: -0.19218849378643
Total energy: -1667.65593597793486
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.031974 -0.031974
2 Ir 1 17.031580 -0.031580
3 Ir 1 17.031623 -0.031623
4 Ir 1 17.030846 -0.030846
5 Ir 1 16.968190 0.031810
6 Ir 1 16.968071 0.031929
7 Ir 1 16.970734 0.029266
8 Ir 1 16.966342 0.033658
9 Ir 1 16.964775 0.035225
10 Ir 1 16.964595 0.035405
11 Ir 1 16.973804 0.026196
12 Ir 1 16.973417 0.026583
13 Ir 1 17.030754 -0.030754
14 Ir 1 17.030929 -0.030929
15 Ir 1 17.031196 -0.031196
16 Ir 1 17.031170 -0.031170
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 17.005 -0.005
3 Ir 1 17.000 17.005 -0.005
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 16.995 0.005
6 Ir 1 17.000 16.995 0.005
7 Ir 1 17.000 16.995 0.005
8 Ir 1 17.000 16.995 0.005
9 Ir 1 17.000 16.995 0.005
10 Ir 1 17.000 16.994 0.006
11 Ir 1 17.000 16.996 0.004
12 Ir 1 17.000 16.996 0.004
13 Ir 1 17.000 17.005 -0.005
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.655935969536586
-------- Informations at step = 24 ------------
Optimization Method = BFGS
Total Energy = -1667.6559359695
Real energy change = -0.0002886027
Predicted change in energy = -0.0000812459
Scaling factor = 0.8557061612
Step size = 0.1790268607
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 88.832
Convergence check :
Max. step size = 0.1790268607
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0524724340
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0044428748
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0016466103
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 25
--------------------------
Step is scaled; Scaling factor = 0.01084
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.16651131 -1667.7433379230 -1.67E+03
2 Broy./Diag. 0.20E+00 1.5 0.20011310 -1668.7853036977 -1.04E+00
3 Broy./Diag. 0.20E+00 1.5 0.09327984 -1668.1997117848 5.86E-01
4 Broy./Diag. 0.20E+00 1.5 0.03187060 -1668.1274286235 7.23E-02
5 Broy./Diag. 0.20E+00 1.5 0.01559924 -1667.8270120052 3.00E-01
6 Broy./Diag. 0.20E+00 1.5 0.01217304 -1667.7712765068 5.57E-02
7 Broy./Diag. 0.20E+00 1.5 0.00292397 -1667.6304607606 1.41E-01
8 Broy./Diag. 0.20E+00 1.5 0.00234440 -1667.6551044310 -2.46E-02
9 Broy./Diag. 0.20E+00 1.5 0.00146576 -1667.6800774068 -2.50E-02
10 Broy./Diag. 0.20E+00 1.5 0.00058644 -1667.6774361799 2.64E-03
11 Broy./Diag. 0.20E+00 1.5 0.00064355 -1667.6618162049 1.56E-02
12 Broy./Diag. 0.20E+00 1.5 0.00023671 -1667.6368270439 2.50E-02
13 Broy./Diag. 0.20E+00 1.5 0.00078739 -1667.6453758323 -8.55E-03
14 Broy./Diag. 0.20E+00 1.5 0.00022365 -1667.6397739132 5.60E-03
15 Broy./Diag. 0.20E+00 1.5 0.00036451 -1667.6354863847 4.29E-03
16 Broy./Diag. 0.20E+00 1.5 0.00018886 -1667.6275371881 7.95E-03
17 Broy./Diag. 0.20E+00 1.5 0.00009078 -1667.6227653039 4.77E-03
18 Broy./Diag. 0.20E+00 1.5 0.00014049 -1667.6227018733 6.34E-05
19 Broy./Diag. 0.20E+00 1.5 0.00005671 -1667.6260778142 -3.38E-03
20 Broy./Diag. 0.20E+00 1.5 0.00008432 -1667.6278064823 -1.73E-03
21 Broy./Diag. 0.20E+00 1.5 0.00002314 -1667.6281424300 -3.36E-04
22 Broy./Diag. 0.20E+00 1.5 0.00004001 -1667.6277516929 3.91E-04
23 Broy./Diag. 0.20E+00 1.5 0.00002595 -1667.6276064090 1.45E-04
24 Broy./Diag. 0.20E+00 1.5 0.00004120 -1667.6279707522 -3.64E-04
25 Broy./Diag. 0.20E+00 1.5 0.00001242 -1667.6284028474 -4.32E-04
26 Broy./Diag. 0.20E+00 1.5 0.00002131 -1667.6286191334 -2.16E-04
27 Broy./Diag. 0.20E+00 1.5 0.00000606 -1667.6287728944 -1.54E-04
28 Broy./Diag. 0.20E+00 1.5 0.00000770 -1667.6285374398 2.35E-04
29 Broy./Diag. 0.20E+00 1.5 0.00000466 -1667.6283625684 1.75E-04
30 Broy./Diag. 0.20E+00 1.5 0.00000402 -1667.6284182592 -5.57E-05
31 Broy./Diag. 0.20E+00 1.5 0.00000398 -1667.6285250877 -1.07E-04
32 Broy./Diag. 0.20E+00 1.5 0.00000374 -1667.6285829843 -5.79E-05
33 Broy./Diag. 0.20E+00 1.5 0.00000183 -1667.6285734184 9.57E-06
34 Broy./Diag. 0.20E+00 1.5 0.00000226 -1667.6285427344 3.07E-05
35 Broy./Diag. 0.20E+00 1.5 0.00000147 -1667.6285330341 9.70E-06
36 Broy./Diag. 0.20E+00 1.5 0.00000088 -1667.6285246717 8.36E-06
37 Broy./Diag. 0.20E+00 1.5 0.00000076 -1667.6285264023 -1.73E-06
38 Broy./Diag. 0.20E+00 1.5 0.00000069 -1667.6285287762 -2.37E-06
39 Broy./Diag. 0.20E+00 1.5 0.00000035 -1667.6285301716 -1.40E-06
40 Broy./Diag. 0.20E+00 1.5 0.00000021 -1667.6285292190 9.53E-07
41 Broy./Diag. 0.20E+00 1.5 0.00000019 -1667.6285287192 5.00E-07
42 Broy./Diag. 0.20E+00 1.5 0.00000009 -1667.6285306537 -1.93E-06
43 Broy./Diag. 0.20E+00 1.5 0.00000014 -1667.6285331898 -2.54E-06
44 Broy./Diag. 0.20E+00 1.5 0.00000008 -1667.6285345965 -1.41E-06
45 Broy./Diag. 0.20E+00 1.5 0.00000009 -1667.6285347624 -1.66E-07
46 Broy./Diag. 0.20E+00 1.5 0.00000005 -1667.6285350957 -3.33E-07
47 Broy./Diag. 0.20E+00 1.5 0.00000004 -1667.6285349149 1.81E-07
48 Broy./Diag. 0.20E+00 1.5 0.00000001 -1667.6285351746 -2.60E-07
49 Broy./Diag. 0.20E+00 1.5 0.00000003 -1667.6285353613 -1.87E-07
50 Broy./Diag. 0.20E+00 1.5 0.00000001 -1667.6285354637 -1.02E-07
51 Broy./Diag. 0.20E+00 1.5 0.00000003 -1667.6285353592 1.05E-07
52 Broy./Diag. 0.20E+00 1.5 0.00000001 -1667.6285350233 3.36E-07
53 Broy./Diag. 0.20E+00 1.5 0.00000001 -1667.6285347668 2.56E-07
54 Broy./Diag. 0.20E+00 1.5 8.5496E-09 -1667.6285346630 1.04E-07
55 Broy./Diag. 0.20E+00 1.5 6.1511E-09 -1667.6285346802 -1.72E-08
56 Broy./Diag. 0.20E+00 1.5 7.0400E-09 -1667.6285346858 -5.68E-09
57 Broy./Diag. 0.20E+00 1.5 4.3248E-09 -1667.6285346525 3.33E-08
58 Broy./Diag. 0.20E+00 1.5 4.7744E-09 -1667.6285346485 4.03E-09
59 Broy./Diag. 0.20E+00 1.5 4.1559E-09 -1667.6285346349 1.36E-08
60 Broy./Diag. 0.20E+00 1.5 3.6614E-09 -1667.6285346231 1.18E-08
61 Broy./Diag. 0.20E+00 1.5 3.5966E-09 -1667.6285345912 3.19E-08
62 Broy./Diag. 0.20E+00 1.5 2.9295E-09 -1667.6285345573 3.39E-08
63 Broy./Diag. 0.20E+00 1.5 1.3190E-09 -1667.6285345430 1.42E-08
64 Broy./Diag. 0.20E+00 1.5 9.2159E-10 -1667.6285345321 1.10E-08
*** SCF run converged in 64 steps ***
Electronic density on regular grids: -271.9999999950 0.0000000050
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000137
Total charge density g-space grids: -0.0000000137
Overlap energy of the core charge distribution: 0.00000004246000
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 584.10156999360481
Hartree energy: 477.83482017962126
Exchange-correlation energy: -173.21840170616667
Dispersion energy: 1.31411586357357
Electronic entropic energy: -0.00119348868187
Fermi energy: -0.18745030200828
Total energy: -1667.62853453208754
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.031668 -0.031668
2 Ir 1 17.014299 -0.014299
3 Ir 1 17.044766 -0.044766
4 Ir 1 17.015489 -0.015489
5 Ir 1 16.962393 0.037607
6 Ir 1 16.977502 0.022498
7 Ir 1 16.982997 0.017003
8 Ir 1 16.964289 0.035711
9 Ir 1 16.988897 0.011103
10 Ir 1 16.951886 0.048114
11 Ir 1 16.993638 0.006362
12 Ir 1 16.971570 0.028430
13 Ir 1 17.023001 -0.023001
14 Ir 1 17.046023 -0.046023
15 Ir 1 17.004730 -0.004730
16 Ir 1 17.026853 -0.026853
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.008 -0.008
2 Ir 1 17.000 16.995 0.005
3 Ir 1 17.000 17.015 -0.015
4 Ir 1 17.000 17.001 -0.001
5 Ir 1 17.000 16.990 0.010
6 Ir 1 17.000 17.005 -0.005
7 Ir 1 17.000 16.998 0.002
8 Ir 1 17.000 16.990 0.010
9 Ir 1 17.000 17.006 -0.006
10 Ir 1 17.000 16.993 0.007
11 Ir 1 17.000 17.003 -0.003
12 Ir 1 17.000 16.991 0.009
13 Ir 1 17.000 16.998 0.002
14 Ir 1 17.000 17.008 -0.008
15 Ir 1 17.000 16.995 0.005
16 Ir 1 17.000 17.004 -0.004
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.628534519015147
-------- Informations at step = 25 ------------
Optimization Method = BFGS
Total Energy = -1667.6285345190
Real energy change = 0.0274014505
Predicted change in energy = -0.0574359700
Scaling factor = 0.0108400885
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 99.585
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1415467126
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0713200626
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0286421475
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 26
--------------------------
Step is scaled; Scaling factor = 0.51904
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.23528838 -1667.8668281811 -1.67E+03
2 Broy./Diag. 0.20E+00 1.5 0.30966384 -1668.1365242960 -2.70E-01
3 Broy./Diag. 0.20E+00 1.5 0.11966739 -1668.0319358621 1.05E-01
4 Broy./Diag. 0.20E+00 1.5 0.00613012 -1668.0086584210 2.33E-02
5 Broy./Diag. 0.20E+00 1.5 0.00966222 -1667.8613019065 1.47E-01
6 Broy./Diag. 0.20E+00 1.5 0.00167700 -1667.7041332299 1.57E-01
7 Broy./Diag. 0.20E+00 1.5 0.00116388 -1667.6671316117 3.70E-02
8 Broy./Diag. 0.20E+00 1.5 0.00103878 -1667.6708682795 -3.74E-03
9 Broy./Diag. 0.20E+00 1.5 0.00033818 -1667.6851600783 -1.43E-02
10 Broy./Diag. 0.20E+00 1.5 0.00024682 -1667.6837114114 1.45E-03
11 Broy./Diag. 0.20E+00 1.5 0.00018470 -1667.6782529750 5.46E-03
12 Broy./Diag. 0.20E+00 1.5 0.00010272 -1667.6729953626 5.26E-03
13 Broy./Diag. 0.20E+00 1.5 0.00023202 -1667.6725538602 4.42E-04
14 Broy./Diag. 0.20E+00 1.5 0.00010557 -1667.6686161874 3.94E-03
15 Broy./Diag. 0.20E+00 1.5 0.00021001 -1667.6673809443 1.24E-03
16 Broy./Diag. 0.20E+00 1.5 0.00006834 -1667.6657241774 1.66E-03
17 Broy./Diag. 0.20E+00 1.5 0.00007851 -1667.6641929834 1.53E-03
18 Broy./Diag. 0.20E+00 1.5 0.00005934 -1667.6632808621 9.12E-04
19 Broy./Diag. 0.20E+00 1.5 0.00002199 -1667.6634927203 -2.12E-04
20 Broy./Diag. 0.20E+00 1.5 0.00002738 -1667.6641658201 -6.73E-04
21 Broy./Diag. 0.20E+00 1.5 0.00001485 -1667.6645438017 -3.78E-04
22 Broy./Diag. 0.20E+00 1.5 0.00001270 -1667.6645094938 3.43E-05
23 Broy./Diag. 0.20E+00 1.5 0.00001164 -1667.6645437482 -3.43E-05
24 Broy./Diag. 0.20E+00 1.5 0.00000963 -1667.6646675641 -1.24E-04
25 Broy./Diag. 0.20E+00 1.5 0.00000785 -1667.6646349847 3.26E-05
26 Broy./Diag. 0.20E+00 1.5 0.00000935 -1667.6645980361 3.69E-05
27 Broy./Diag. 0.20E+00 1.5 0.00000548 -1667.6646190621 -2.10E-05
28 Broy./Diag. 0.20E+00 1.5 0.00000460 -1667.6646303255 -1.13E-05
29 Broy./Diag. 0.20E+00 1.5 0.00000305 -1667.6646527533 -2.24E-05
30 Broy./Diag. 0.20E+00 1.5 0.00000314 -1667.6646511085 1.64E-06
31 Broy./Diag. 0.20E+00 1.5 0.00000197 -1667.6646636174 -1.25E-05
32 Broy./Diag. 0.20E+00 1.5 0.00000159 -1667.6646687515 -5.13E-06
33 Broy./Diag. 0.20E+00 1.5 0.00000149 -1667.6646781478 -9.40E-06
34 Broy./Diag. 0.20E+00 1.5 0.00000082 -1667.6646886174 -1.05E-05
35 Broy./Diag. 0.20E+00 1.5 0.00000065 -1667.6647065683 -1.80E-05
36 Broy./Diag. 0.20E+00 1.5 0.00000075 -1667.6647184766 -1.19E-05
37 Broy./Diag. 0.20E+00 1.5 0.00000040 -1667.6647139064 4.57E-06
38 Broy./Diag. 0.20E+00 1.5 0.00000021 -1667.6647085033 5.40E-06
39 Broy./Diag. 0.20E+00 1.5 0.00000023 -1667.6647066714 1.83E-06
40 Broy./Diag. 0.20E+00 1.5 0.00000026 -1667.6647067749 -1.04E-07
41 Broy./Diag. 0.20E+00 1.5 0.00000010 -1667.6647048381 1.94E-06
42 Broy./Diag. 0.20E+00 1.5 0.00000017 -1667.6647044588 3.79E-07
43 Broy./Diag. 0.20E+00 1.5 0.00000014 -1667.6647027858 1.67E-06
44 Broy./Diag. 0.20E+00 1.5 0.00000004 -1667.6647010968 1.69E-06
45 Broy./Diag. 0.20E+00 1.5 0.00000005 -1667.6646996144 1.48E-06
46 Broy./Diag. 0.20E+00 1.5 0.00000004 -1667.6646984581 1.16E-06
47 Broy./Diag. 0.20E+00 1.5 0.00000003 -1667.6646982932 1.65E-07
48 Broy./Diag. 0.20E+00 1.5 0.00000003 -1667.6646983847 -9.14E-08
49 Broy./Diag. 0.20E+00 1.5 0.00000002 -1667.6646984540 -6.93E-08
50 Broy./Diag. 0.20E+00 1.5 0.00000002 -1667.6646985783 -1.24E-07
51 Broy./Diag. 0.20E+00 1.5 9.7623E-09 -1667.6646986822 -1.04E-07
52 Broy./Diag. 0.20E+00 1.5 0.00000001 -1667.6646985429 1.39E-07
53 Broy./Diag. 0.20E+00 1.5 7.7420E-09 -1667.6646983369 2.06E-07
54 Broy./Diag. 0.20E+00 1.5 7.3907E-09 -1667.6646982171 1.20E-07
55 Broy./Diag. 0.20E+00 1.5 6.2436E-09 -1667.6646982206 -3.47E-09
56 Broy./Diag. 0.20E+00 1.5 5.1356E-09 -1667.6646982743 -5.38E-08
57 Broy./Diag. 0.20E+00 1.5 2.2895E-09 -1667.6646982965 -2.22E-08
58 Broy./Diag. 0.20E+00 1.5 2.1199E-09 -1667.6646983051 -8.57E-09
59 Broy./Diag. 0.20E+00 1.5 1.0094E-09 -1667.6646983098 -4.71E-09
60 Broy./Diag. 0.20E+00 1.5 9.5095E-10 -1667.6646983075 2.28E-09
*** SCF run converged in 60 steps ***
Electronic density on regular grids: -271.9999999952 0.0000000048
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000139
Total charge density g-space grids: -0.0000000139
Overlap energy of the core charge distribution: 0.00000015845692
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 584.17218584778800
Hartree energy: 477.75148070371762
Exchange-correlation energy: -173.24007274605003
Dispersion energy: 1.31210571534247
Electronic entropic energy: -0.00095257029515
Fermi energy: -0.18670518814167
Total energy: -1667.66469830753499
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.028119 -0.028119
2 Ir 1 17.016018 -0.016018
3 Ir 1 17.044088 -0.044088
4 Ir 1 17.016284 -0.016284
5 Ir 1 16.965323 0.034677
6 Ir 1 16.975493 0.024507
7 Ir 1 16.987305 0.012695
8 Ir 1 16.959126 0.040874
9 Ir 1 16.971423 0.028577
10 Ir 1 16.939867 0.060133
11 Ir 1 17.000945 -0.000945
12 Ir 1 16.978631 0.021369
13 Ir 1 17.029905 -0.029905
14 Ir 1 17.045984 -0.045984
15 Ir 1 17.010036 -0.010036
16 Ir 1 17.031454 -0.031454
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.005 -0.005
2 Ir 1 17.000 16.998 0.002
3 Ir 1 17.000 17.015 -0.015
4 Ir 1 17.000 17.001 -0.001
5 Ir 1 17.000 16.993 0.007
6 Ir 1 17.000 17.005 -0.005
7 Ir 1 17.000 16.997 0.003
8 Ir 1 17.000 16.990 0.010
9 Ir 1 17.000 17.003 -0.003
10 Ir 1 17.000 16.992 0.008
11 Ir 1 17.000 17.008 -0.008
12 Ir 1 17.000 16.997 0.003
13 Ir 1 17.000 16.998 0.002
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 16.991 0.009
16 Ir 1 17.000 17.002 -0.002
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.664698323822904
-------- Informations at step = 26 ------------
Optimization Method = BFGS
Total Energy = -1667.6646983238
Real energy change = -0.0361638048
Predicted change in energy = -0.0246458458
Scaling factor = 0.5190417553
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 92.769
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1319053852
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0650238602
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0251304995
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 27
--------------------------
Step is scaled; Scaling factor = 0.00135
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.56147857 -1667.4920264033 -1.67E+03
2 Broy./Diag. 0.20E+00 1.5 0.88464775 -1661.7462471605 5.75E+00
3 Broy./Diag. 0.20E+00 1.5 0.43936799 -1664.3769494042 -2.63E+00
4 Broy./Diag. 0.20E+00 1.5 0.06072962 -1665.9145680736 -1.54E+00
5 Broy./Diag. 0.20E+00 1.5 0.00709293 -1666.5855840100 -6.71E-01
6 Broy./Diag. 0.20E+00 1.6 0.02061141 -1666.9772838396 -3.92E-01
7 Broy./Diag. 0.20E+00 1.6 0.00528748 -1667.4719948563 -4.95E-01
8 Broy./Diag. 0.20E+00 1.5 0.00570636 -1667.4434016175 2.86E-02
9 Broy./Diag. 0.20E+00 1.6 0.00475638 -1667.4410432500 2.36E-03
10 Broy./Diag. 0.20E+00 1.6 0.00338690 -1667.4302089354 1.08E-02
11 Broy./Diag. 0.20E+00 1.5 0.00234350 -1667.4524630786 -2.23E-02
12 Broy./Diag. 0.20E+00 1.5 0.00164932 -1667.5083541731 -5.59E-02
13 Broy./Diag. 0.20E+00 1.6 0.00128040 -1667.5438825341 -3.55E-02
14 Broy./Diag. 0.20E+00 1.5 0.00124137 -1667.5515081779 -7.63E-03
15 Broy./Diag. 0.20E+00 1.5 0.00116035 -1667.5696080944 -1.81E-02
16 Broy./Diag. 0.20E+00 1.6 0.00034182 -1667.5853472623 -1.57E-02
17 Broy./Diag. 0.20E+00 1.5 0.00077727 -1667.5812153212 4.13E-03
18 Broy./Diag. 0.20E+00 1.6 0.00042146 -1667.5833488693 -2.13E-03
19 Broy./Diag. 0.20E+00 1.6 0.00031976 -1667.5818126297 1.54E-03
20 Broy./Diag. 0.20E+00 1.5 0.00025460 -1667.5719016475 9.91E-03
21 Broy./Diag. 0.20E+00 1.6 0.00017144 -1667.5755260724 -3.62E-03
22 Broy./Diag. 0.20E+00 1.6 0.00021656 -1667.5742656826 1.26E-03
23 Broy./Diag. 0.20E+00 1.5 0.00012647 -1667.5706827180 3.58E-03
24 Broy./Diag. 0.20E+00 1.5 0.00012736 -1667.5734294049 -2.75E-03
25 Broy./Diag. 0.20E+00 1.5 0.00011408 -1667.5728863896 5.43E-04
26 Broy./Diag. 0.20E+00 1.6 0.00019078 -1667.5730255510 -1.39E-04
27 Broy./Diag. 0.20E+00 1.5 0.00004858 -1667.5731172395 -9.17E-05
28 Broy./Diag. 0.20E+00 1.5 0.00005383 -1667.5728215896 2.96E-04
29 Broy./Diag. 0.20E+00 1.5 0.00003982 -1667.5725197543 3.02E-04
30 Broy./Diag. 0.20E+00 1.5 0.00004056 -1667.5725105768 9.18E-06
31 Broy./Diag. 0.20E+00 1.5 0.00001505 -1667.5723129787 1.98E-04
32 Broy./Diag. 0.20E+00 1.5 0.00000963 -1667.5722351966 7.78E-05
33 Broy./Diag. 0.20E+00 1.5 0.00000709 -1667.5724370434 -2.02E-04
34 Broy./Diag. 0.20E+00 1.5 0.00000776 -1667.5725093188 -7.23E-05
35 Broy./Diag. 0.20E+00 1.5 0.00000461 -1667.5722805496 2.29E-04
36 Broy./Diag. 0.20E+00 1.5 0.00000384 -1667.5721998105 8.07E-05
37 Broy./Diag. 0.20E+00 1.6 0.00000235 -1667.5721923247 7.49E-06
38 Broy./Diag. 0.20E+00 1.6 0.00000207 -1667.5722155807 -2.33E-05
39 Broy./Diag. 0.20E+00 1.6 0.00000149 -1667.5722173619 -1.78E-06
40 Broy./Diag. 0.20E+00 1.5 0.00000167 -1667.5722275572 -1.02E-05
41 Broy./Diag. 0.20E+00 1.5 0.00000044 -1667.5722397802 -1.22E-05
42 Broy./Diag. 0.20E+00 1.5 0.00000091 -1667.5722340650 5.72E-06
43 Broy./Diag. 0.20E+00 1.5 0.00000055 -1667.5722274866 6.58E-06
44 Broy./Diag. 0.20E+00 1.6 0.00000026 -1667.5722308463 -3.36E-06
45 Broy./Diag. 0.20E+00 1.5 0.00000017 -1667.5722282203 2.63E-06
46 Broy./Diag. 0.20E+00 1.6 0.00000019 -1667.5722254368 2.78E-06
47 Broy./Diag. 0.20E+00 1.5 0.00000009 -1667.5722291948 -3.76E-06
48 Broy./Diag. 0.20E+00 1.6 0.00000015 -1667.5722308571 -1.66E-06
49 Broy./Diag. 0.20E+00 1.6 0.00000016 -1667.5722304091 4.48E-07
50 Broy./Diag. 0.20E+00 1.5 0.00000025 -1667.5722284493 1.96E-06
51 Broy./Diag. 0.20E+00 1.5 0.00000017 -1667.5722271383 1.31E-06
52 Broy./Diag. 0.20E+00 1.6 0.00000013 -1667.5722271582 -1.99E-08
53 Broy./Diag. 0.20E+00 1.5 0.00000013 -1667.5722284403 -1.28E-06
54 Broy./Diag. 0.20E+00 1.5 0.00000004 -1667.5722289730 -5.33E-07
55 Broy./Diag. 0.20E+00 1.5 0.00000004 -1667.5722297502 -7.77E-07
56 Broy./Diag. 0.20E+00 1.5 0.00000002 -1667.5722297313 1.89E-08
57 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.5722292168 5.14E-07
58 Broy./Diag. 0.20E+00 1.6 7.3565E-09 -1667.5722290237 1.93E-07
59 Broy./Diag. 0.20E+00 1.6 8.4082E-09 -1667.5722291148 -9.11E-08
60 Broy./Diag. 0.20E+00 1.6 5.0945E-09 -1667.5722291860 -7.12E-08
61 Broy./Diag. 0.20E+00 1.5 0.00000001 -1667.5722292219 -3.59E-08
62 Broy./Diag. 0.20E+00 1.6 6.7383E-09 -1667.5722293166 -9.47E-08
63 Broy./Diag. 0.20E+00 1.5 4.6152E-09 -1667.5722293441 -2.75E-08
64 Broy./Diag. 0.20E+00 1.6 6.2020E-09 -1667.5722293204 2.37E-08
65 Broy./Diag. 0.20E+00 1.5 2.5494E-09 -1667.5722292340 8.64E-08
66 Broy./Diag. 0.20E+00 1.6 2.4462E-09 -1667.5722291986 3.54E-08
67 Broy./Diag. 0.20E+00 1.5 2.2101E-09 -1667.5722291493 4.93E-08
68 Broy./Diag. 0.20E+00 1.6 8.2068E-10 -1667.5722291279 2.14E-08
*** SCF run converged in 68 steps ***
Electronic density on regular grids: -271.9999999962 0.0000000038
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000149
Total charge density g-space grids: -0.0000000149
Overlap energy of the core charge distribution: 0.00000070680264
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 584.83395767394404
Hartree energy: 477.36453098263382
Exchange-correlation energy: -173.41657359779094
Dispersion energy: 1.30675798021950
Electronic entropic energy: -0.00145745720627
Fermi energy: -0.18985276663481
Total energy: -1667.57222912789121
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.009321 -0.009321
2 Ir 1 17.052812 -0.052812
3 Ir 1 17.009774 -0.009774
4 Ir 1 17.046682 -0.046682
5 Ir 1 16.981402 0.018598
6 Ir 1 16.950351 0.049649
7 Ir 1 16.979598 0.020402
8 Ir 1 16.955223 0.044777
9 Ir 1 16.925759 0.074241
10 Ir 1 16.963406 0.036594
11 Ir 1 16.999334 0.000666
12 Ir 1 17.032251 -0.032251
13 Ir 1 17.020273 -0.020273
14 Ir 1 17.012516 -0.012516
15 Ir 1 17.042937 -0.042937
16 Ir 1 17.018361 -0.018361
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 16.994 0.006
2 Ir 1 17.000 17.015 -0.015
3 Ir 1 17.000 16.993 0.007
4 Ir 1 17.000 17.014 -0.014
5 Ir 1 17.000 17.004 -0.004
6 Ir 1 17.000 16.987 0.013
7 Ir 1 17.000 17.002 -0.002
8 Ir 1 17.000 16.996 0.004
9 Ir 1 17.000 16.978 0.022
10 Ir 1 17.000 16.994 0.006
11 Ir 1 17.000 16.989 0.011
12 Ir 1 17.000 17.012 -0.012
13 Ir 1 17.000 17.004 -0.004
14 Ir 1 17.000 17.005 -0.005
15 Ir 1 17.000 17.011 -0.011
16 Ir 1 17.000 17.000 0.000
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.572229152115142
-------- Informations at step = 27 ------------
Optimization Method = BFGS
Total Energy = -1667.5722291521
Real energy change = 0.0924691717
Predicted change in energy = -0.4585273780
Scaling factor = 0.0013523914
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 107.429
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1743817557
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1186526927
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0466579498
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 28
--------------------------
Step is scaled; Scaling factor = 0.00567
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.45142420 -1667.7814869915 -1.67E+03
2 Broy./Diag. 0.20E+00 1.5 0.62259182 -1667.9062215694 -1.25E-01
3 Broy./Diag. 0.20E+00 1.5 0.27659747 -1668.0743364650 -1.68E-01
4 Broy./Diag. 0.20E+00 1.5 0.01384477 -1668.3316647792 -2.57E-01
5 Broy./Diag. 0.20E+00 1.5 0.01611310 -1668.0865283249 2.45E-01
6 Broy./Diag. 0.20E+00 1.5 0.01375000 -1667.7319619699 3.55E-01
7 Broy./Diag. 0.20E+00 1.6 0.00575521 -1667.6348441350 9.71E-02
8 Broy./Diag. 0.20E+00 1.6 0.00246634 -1667.6569649641 -2.21E-02
9 Broy./Diag. 0.20E+00 1.5 0.00159754 -1667.6714314139 -1.45E-02
10 Broy./Diag. 0.20E+00 1.5 0.00095274 -1667.6647843130 6.65E-03
11 Broy./Diag. 0.20E+00 1.6 0.00110927 -1667.6526937595 1.21E-02
12 Broy./Diag. 0.20E+00 1.6 0.00087831 -1667.6278037532 2.49E-02
13 Broy./Diag. 0.20E+00 1.6 0.00068590 -1667.6097696208 1.80E-02
14 Broy./Diag. 0.20E+00 1.6 0.00058828 -1667.6109348771 -1.17E-03
15 Broy./Diag. 0.20E+00 1.5 0.00036878 -1667.6062196399 4.72E-03
16 Broy./Diag. 0.20E+00 1.6 0.00013238 -1667.6006620620 5.56E-03
17 Broy./Diag. 0.20E+00 1.6 0.00029153 -1667.5944948720 6.17E-03
18 Broy./Diag. 0.20E+00 1.6 0.00009506 -1667.5937429125 7.52E-04
19 Broy./Diag. 0.20E+00 1.5 0.00010754 -1667.5976593604 -3.92E-03
20 Broy./Diag. 0.20E+00 1.5 0.00011766 -1667.6015980075 -3.94E-03
21 Broy./Diag. 0.20E+00 1.6 0.00006491 -1667.6018500565 -2.52E-04
22 Broy./Diag. 0.20E+00 1.6 0.00004908 -1667.6018479718 2.08E-06
23 Broy./Diag. 0.20E+00 1.6 0.00003123 -1667.6012698851 5.78E-04
24 Broy./Diag. 0.20E+00 1.6 0.00002739 -1667.6006859149 5.84E-04
25 Broy./Diag. 0.20E+00 1.6 0.00002475 -1667.6006563812 2.95E-05
26 Broy./Diag. 0.20E+00 1.6 0.00001705 -1667.6014782016 -8.22E-04
27 Broy./Diag. 0.20E+00 1.6 0.00002181 -1667.6019119590 -4.34E-04
28 Broy./Diag. 0.20E+00 1.6 0.00000764 -1667.6017175416 1.94E-04
29 Broy./Diag. 0.20E+00 1.6 0.00001112 -1667.6013291182 3.88E-04
30 Broy./Diag. 0.20E+00 1.6 0.00000606 -1667.6011676282 1.61E-04
31 Broy./Diag. 0.20E+00 1.6 0.00000311 -1667.6013103875 -1.43E-04
32 Broy./Diag. 0.20E+00 1.6 0.00000654 -1667.6013979391 -8.76E-05
33 Broy./Diag. 0.20E+00 1.6 0.00000413 -1667.6014475774 -4.96E-05
34 Broy./Diag. 0.20E+00 1.6 0.00000240 -1667.6014612677 -1.37E-05
35 Broy./Diag. 0.20E+00 1.6 0.00000223 -1667.6014758276 -1.46E-05
36 Broy./Diag. 0.20E+00 1.6 0.00000091 -1667.6014285472 4.73E-05
37 Broy./Diag. 0.20E+00 1.6 0.00000128 -1667.6014035802 2.50E-05
38 Broy./Diag. 0.20E+00 1.6 0.00000054 -1667.6014201631 -1.66E-05
39 Broy./Diag. 0.20E+00 1.6 0.00000098 -1667.6014365733 -1.64E-05
40 Broy./Diag. 0.20E+00 1.6 0.00000049 -1667.6014398451 -3.27E-06
41 Broy./Diag. 0.20E+00 1.6 0.00000023 -1667.6014358742 3.97E-06
42 Broy./Diag. 0.20E+00 1.6 0.00000025 -1667.6014390968 -3.22E-06
43 Broy./Diag. 0.20E+00 1.6 0.00000020 -1667.6014437246 -4.63E-06
44 Broy./Diag. 0.20E+00 1.6 0.00000011 -1667.6014440403 -3.16E-07
45 Broy./Diag. 0.20E+00 1.6 0.00000009 -1667.6014434952 5.45E-07
46 Broy./Diag. 0.20E+00 1.6 0.00000008 -1667.6014435670 -7.17E-08
47 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.6014440158 -4.49E-07
48 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6014449882 -9.72E-07
49 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6014462596 -1.27E-06
50 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.6014465818 -3.22E-07
51 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6014456309 9.51E-07
52 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6014452116 4.19E-07
53 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.6014451272 8.44E-08
54 Broy./Diag. 0.20E+00 1.6 5.5916E-09 -1667.6014451591 -3.18E-08
55 Broy./Diag. 0.20E+00 1.6 4.3861E-09 -1667.6014451330 2.61E-08
56 Broy./Diag. 0.20E+00 1.6 5.3172E-09 -1667.6014451652 -3.22E-08
57 Broy./Diag. 0.20E+00 1.6 3.8589E-09 -1667.6014451947 -2.95E-08
58 Broy./Diag. 0.20E+00 1.6 4.9743E-09 -1667.6014451511 4.36E-08
59 Broy./Diag. 0.20E+00 1.6 4.1390E-09 -1667.6014450885 6.26E-08
60 Broy./Diag. 0.20E+00 1.6 1.6811E-09 -1667.6014450121 7.65E-08
61 Broy./Diag. 0.20E+00 1.6 9.8526E-10 -1667.6014450279 -1.58E-08
*** SCF run converged in 61 steps ***
Electronic density on regular grids: -271.9999999956 0.0000000044
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000143
Total charge density g-space grids: -0.0000000143
Overlap energy of the core charge distribution: 0.00000138778224
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 584.93785339600606
Hartree energy: 477.26063254586165
Exchange-correlation energy: -173.44484321284529
Dispersion energy: 1.30563644925014
Electronic entropic energy: -0.00128017745672
Fermi energy: -0.18775306260694
Total energy: -1667.60144502789626
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.010530 -0.010530
2 Ir 1 17.055128 -0.055128
3 Ir 1 17.014661 -0.014661
4 Ir 1 17.043228 -0.043228
5 Ir 1 16.980002 0.019998
6 Ir 1 16.945116 0.054884
7 Ir 1 16.981227 0.018773
8 Ir 1 16.946923 0.053077
9 Ir 1 16.909066 0.090934
10 Ir 1 16.952464 0.047536
11 Ir 1 17.006602 -0.006602
12 Ir 1 17.037622 -0.037622
13 Ir 1 17.031542 -0.031542
14 Ir 1 17.015980 -0.015980
15 Ir 1 17.044402 -0.044402
16 Ir 1 17.025508 -0.025508
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 16.993 0.007
2 Ir 1 17.000 17.017 -0.017
3 Ir 1 17.000 16.994 0.006
4 Ir 1 17.000 17.010 -0.010
5 Ir 1 17.000 17.006 -0.006
6 Ir 1 17.000 16.991 0.009
7 Ir 1 17.000 17.003 -0.003
8 Ir 1 17.000 16.994 0.006
9 Ir 1 17.000 16.980 0.020
10 Ir 1 17.000 16.996 0.004
11 Ir 1 17.000 16.995 0.005
12 Ir 1 17.000 17.016 -0.016
13 Ir 1 17.000 16.999 0.001
14 Ir 1 17.000 17.004 -0.004
15 Ir 1 17.000 17.006 -0.006
16 Ir 1 17.000 16.996 0.004
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.601445004794186
-------- Informations at step = 28 ------------
Optimization Method = BFGS
Total Energy = -1667.6014450048
Real energy change = -0.0292158527
Predicted change in energy = -0.0285505309
Scaling factor = 0.0056706556
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 97.217
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1326036843
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0774588041
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0394948315
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 29
--------------------------
Step is scaled; Scaling factor = 0.02706
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.64648569 -1667.8249042536 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.84824306 -1668.3505981170 -5.26E-01
3 Broy./Diag. 0.20E+00 1.6 0.32651784 -1668.6527779039 -3.02E-01
4 Broy./Diag. 0.20E+00 1.5 0.01836312 -1668.7235786850 -7.08E-02
5 Broy./Diag. 0.20E+00 1.5 0.01233835 -1668.3230747937 4.01E-01
6 Broy./Diag. 0.20E+00 1.5 0.01400217 -1667.8629920094 4.60E-01
7 Broy./Diag. 0.20E+00 1.5 0.00303652 -1667.6642652414 1.99E-01
8 Broy./Diag. 0.20E+00 1.5 0.00560920 -1667.6934771437 -2.92E-02
9 Broy./Diag. 0.20E+00 1.5 0.00236201 -1667.7195012548 -2.60E-02
10 Broy./Diag. 0.20E+00 1.6 0.00186151 -1667.7116312203 7.87E-03
11 Broy./Diag. 0.20E+00 1.6 0.00163175 -1667.6754896325 3.61E-02
12 Broy./Diag. 0.20E+00 1.6 0.00147923 -1667.6372096847 3.83E-02
13 Broy./Diag. 0.20E+00 1.6 0.00088487 -1667.6243105742 1.29E-02
14 Broy./Diag. 0.20E+00 1.5 0.00059408 -1667.6268855036 -2.57E-03
15 Broy./Diag. 0.20E+00 1.5 0.00040640 -1667.6164526730 1.04E-02
16 Broy./Diag. 0.20E+00 1.5 0.00020971 -1667.6064803444 9.97E-03
17 Broy./Diag. 0.20E+00 1.5 0.00048333 -1667.6033221981 3.16E-03
18 Broy./Diag. 0.20E+00 1.5 0.00009030 -1667.6069861998 -3.66E-03
19 Broy./Diag. 0.20E+00 1.6 0.00026962 -1667.6101362636 -3.15E-03
20 Broy./Diag. 0.20E+00 1.6 0.00008270 -1667.6134725071 -3.34E-03
21 Broy./Diag. 0.20E+00 1.5 0.00006756 -1667.6149433709 -1.47E-03
22 Broy./Diag. 0.20E+00 1.6 0.00007565 -1667.6153729633 -4.30E-04
23 Broy./Diag. 0.20E+00 1.6 0.00006677 -1667.6137875435 1.59E-03
24 Broy./Diag. 0.20E+00 1.6 0.00004681 -1667.6128113631 9.76E-04
25 Broy./Diag. 0.20E+00 1.6 0.00002627 -1667.6125510501 2.60E-04
26 Broy./Diag. 0.20E+00 1.5 0.00003380 -1667.6133674317 -8.16E-04
27 Broy./Diag. 0.20E+00 1.5 0.00001940 -1667.6139481691 -5.81E-04
28 Broy./Diag. 0.20E+00 1.5 0.00001709 -1667.6135950512 3.53E-04
29 Broy./Diag. 0.20E+00 1.6 0.00001101 -1667.6131598664 4.35E-04
30 Broy./Diag. 0.20E+00 1.6 0.00000927 -1667.6130569642 1.03E-04
31 Broy./Diag. 0.20E+00 1.5 0.00000708 -1667.6131863280 -1.29E-04
32 Broy./Diag. 0.20E+00 1.5 0.00000833 -1667.6133892980 -2.03E-04
33 Broy./Diag. 0.20E+00 1.6 0.00000553 -1667.6135244099 -1.35E-04
34 Broy./Diag. 0.20E+00 1.6 0.00000554 -1667.6135570515 -3.26E-05
35 Broy./Diag. 0.20E+00 1.6 0.00000484 -1667.6135813112 -2.43E-05
36 Broy./Diag. 0.20E+00 1.5 0.00000306 -1667.6135515036 2.98E-05
37 Broy./Diag. 0.20E+00 1.6 0.00000226 -1667.6135250881 2.64E-05
38 Broy./Diag. 0.20E+00 1.5 0.00000125 -1667.6135472045 -2.21E-05
39 Broy./Diag. 0.20E+00 1.6 0.00000084 -1667.6135648031 -1.76E-05
40 Broy./Diag. 0.20E+00 1.6 0.00000032 -1667.6135606104 4.19E-06
41 Broy./Diag. 0.20E+00 1.6 0.00000037 -1667.6135573591 3.25E-06
42 Broy./Diag. 0.20E+00 1.6 0.00000048 -1667.6135600044 -2.65E-06
43 Broy./Diag. 0.20E+00 1.6 0.00000012 -1667.6135689835 -8.98E-06
44 Broy./Diag. 0.20E+00 1.6 0.00000017 -1667.6135715144 -2.53E-06
45 Broy./Diag. 0.20E+00 1.6 0.00000009 -1667.6135734635 -1.95E-06
46 Broy./Diag. 0.20E+00 1.6 0.00000007 -1667.6135731705 2.93E-07
47 Broy./Diag. 0.20E+00 1.5 0.00000013 -1667.6135726211 5.49E-07
48 Broy./Diag. 0.20E+00 1.5 0.00000008 -1667.6135733894 -7.68E-07
49 Broy./Diag. 0.20E+00 1.5 0.00000007 -1667.6135745233 -1.13E-06
50 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.6135747956 -2.72E-07
51 Broy./Diag. 0.20E+00 1.7 0.00000001 -1667.6135742767 5.19E-07
52 Broy./Diag. 0.20E+00 1.6 9.5826E-09 -1667.6135739519 3.25E-07
53 Broy./Diag. 0.20E+00 1.6 5.9784E-09 -1667.6135739235 2.84E-08
54 Broy./Diag. 0.20E+00 1.5 4.1168E-09 -1667.6135739239 -3.53E-10
55 Broy./Diag. 0.20E+00 1.6 8.7258E-09 -1667.6135738754 4.84E-08
56 Broy./Diag. 0.20E+00 1.5 5.6714E-09 -1667.6135738279 4.75E-08
57 Broy./Diag. 0.20E+00 1.6 7.1550E-09 -1667.6135738376 -9.69E-09
58 Broy./Diag. 0.20E+00 1.6 3.2280E-09 -1667.6135738171 2.05E-08
59 Broy./Diag. 0.20E+00 1.6 5.8017E-09 -1667.6135738145 2.56E-09
60 Broy./Diag. 0.20E+00 1.6 2.2007E-09 -1667.6135738149 -3.85E-10
61 Broy./Diag. 0.20E+00 1.6 2.3573E-09 -1667.6135738148 1.06E-10
62 Broy./Diag. 0.20E+00 1.6 1.6400E-09 -1667.6135737811 3.37E-08
63 Broy./Diag. 0.20E+00 1.5 9.5538E-10 -1667.6135737543 2.67E-08
*** SCF run converged in 63 steps ***
Electronic density on regular grids: -271.9999999954 0.0000000046
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000141
Total charge density g-space grids: -0.0000000141
Overlap energy of the core charge distribution: 0.00000160847585
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 584.97972429539129
Hartree energy: 477.21290019363602
Exchange-correlation energy: -173.45212612703079
Dispersion energy: 1.30661089117765
Electronic entropic energy: -0.00123919950077
Fermi energy: -0.18628540773628
Total energy: -1667.61357375434727
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.013078 -0.013078
2 Ir 1 17.053984 -0.053984
3 Ir 1 17.022026 -0.022026
4 Ir 1 17.038606 -0.038606
5 Ir 1 16.977608 0.022392
6 Ir 1 16.936726 0.063274
7 Ir 1 16.980949 0.019051
8 Ir 1 16.940760 0.059240
9 Ir 1 16.901700 0.098300
10 Ir 1 16.943305 0.056695
11 Ir 1 17.015015 -0.015015
12 Ir 1 17.042448 -0.042448
13 Ir 1 17.042420 -0.042420
14 Ir 1 17.025187 -0.025187
15 Ir 1 17.037440 -0.037440
16 Ir 1 17.028748 -0.028748
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 16.993 0.007
2 Ir 1 17.000 17.018 -0.018
3 Ir 1 17.000 16.996 0.004
4 Ir 1 17.000 17.006 -0.006
5 Ir 1 17.000 17.006 -0.006
6 Ir 1 17.000 16.993 0.007
7 Ir 1 17.000 17.002 -0.002
8 Ir 1 17.000 16.993 0.007
9 Ir 1 17.000 16.980 0.020
10 Ir 1 17.000 16.996 0.004
11 Ir 1 17.000 17.000 0.000
12 Ir 1 17.000 17.018 -0.018
13 Ir 1 17.000 16.997 0.003
14 Ir 1 17.000 17.003 -0.003
15 Ir 1 17.000 17.003 -0.003
16 Ir 1 17.000 16.997 0.003
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.613573797730623
-------- Informations at step = 29 ------------
Optimization Method = BFGS
Total Energy = -1667.6135737977
Real energy change = -0.0121287929
Predicted change in energy = -0.0310451090
Scaling factor = 0.0270636536
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 100.055
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1270774248
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0747797273
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0350877121
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 30
--------------------------
Step is scaled; Scaling factor = 0.56246
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.56701195 -1667.5679845043 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.70423743 -1671.3186058655 -3.75E+00
3 Broy./Diag. 0.20E+00 1.6 0.28229552 -1670.6088716729 7.10E-01
4 Broy./Diag. 0.20E+00 1.6 0.07577167 -1669.8532320672 7.56E-01
5 Broy./Diag. 0.20E+00 1.6 0.01303198 -1668.9001987444 9.53E-01
6 Broy./Diag. 0.20E+00 1.6 0.01798268 -1668.4684409184 4.32E-01
7 Broy./Diag. 0.20E+00 1.6 0.00347961 -1667.8404743206 6.28E-01
8 Broy./Diag. 0.20E+00 1.6 0.00393411 -1667.8484603052 -7.99E-03
9 Broy./Diag. 0.20E+00 1.6 0.00251831 -1667.8147788306 3.37E-02
10 Broy./Diag. 0.20E+00 1.6 0.00196285 -1667.8071884712 7.59E-03
11 Broy./Diag. 0.20E+00 1.6 0.00176823 -1667.7881353781 1.91E-02
12 Broy./Diag. 0.20E+00 1.6 0.00096887 -1667.7380236779 5.01E-02
13 Broy./Diag. 0.20E+00 1.6 0.00110689 -1667.7270169491 1.10E-02
14 Broy./Diag. 0.20E+00 1.6 0.00053079 -1667.7261762988 8.41E-04
15 Broy./Diag. 0.20E+00 1.7 0.00070441 -1667.7249178088 1.26E-03
16 Broy./Diag. 0.20E+00 1.6 0.00020962 -1667.7194809383 5.44E-03
17 Broy./Diag. 0.20E+00 1.6 0.00023802 -1667.7058448364 1.36E-02
18 Broy./Diag. 0.20E+00 1.6 0.00026717 -1667.7014147302 4.43E-03
19 Broy./Diag. 0.20E+00 1.6 0.00021498 -1667.7090893557 -7.67E-03
20 Broy./Diag. 0.20E+00 1.6 0.00024533 -1667.7145985814 -5.51E-03
21 Broy./Diag. 0.20E+00 1.6 0.00010105 -1667.7182167868 -3.62E-03
22 Broy./Diag. 0.20E+00 1.6 0.00008698 -1667.7182814176 -6.46E-05
23 Broy./Diag. 0.20E+00 1.6 0.00006203 -1667.7197873428 -1.51E-03
24 Broy./Diag. 0.20E+00 1.6 0.00004536 -1667.7184380164 1.35E-03
25 Broy./Diag. 0.20E+00 1.6 0.00006082 -1667.7175113952 9.27E-04
26 Broy./Diag. 0.20E+00 1.6 0.00002647 -1667.7178262735 -3.15E-04
27 Broy./Diag. 0.20E+00 1.6 0.00002933 -1667.7186575631 -8.31E-04
28 Broy./Diag. 0.20E+00 1.6 0.00001660 -1667.7184509649 2.07E-04
29 Broy./Diag. 0.20E+00 1.6 0.00001851 -1667.7177856952 6.65E-04
30 Broy./Diag. 0.20E+00 1.6 0.00000995 -1667.7177924115 -6.72E-06
31 Broy./Diag. 0.20E+00 1.6 0.00001382 -1667.7179408259 -1.48E-04
32 Broy./Diag. 0.20E+00 1.6 0.00001476 -1667.7180208967 -8.01E-05
33 Broy./Diag. 0.20E+00 1.6 0.00000917 -1667.7179494391 7.15E-05
34 Broy./Diag. 0.20E+00 1.6 0.00000481 -1667.7180415213 -9.21E-05
35 Broy./Diag. 0.20E+00 1.6 0.00000255 -1667.7181052977 -6.38E-05
36 Broy./Diag. 0.20E+00 1.6 0.00000364 -1667.7181583408 -5.30E-05
37 Broy./Diag. 0.20E+00 1.6 0.00000190 -1667.7181754001 -1.71E-05
38 Broy./Diag. 0.20E+00 1.6 0.00000210 -1667.7181310278 4.44E-05
39 Broy./Diag. 0.20E+00 1.6 0.00000210 -1667.7181137522 1.73E-05
40 Broy./Diag. 0.20E+00 1.6 0.00000163 -1667.7181253277 -1.16E-05
41 Broy./Diag. 0.20E+00 1.6 0.00000059 -1667.7181098894 1.54E-05
42 Broy./Diag. 0.20E+00 1.6 0.00000061 -1667.7181220224 -1.21E-05
43 Broy./Diag. 0.20E+00 1.6 0.00000027 -1667.7181379528 -1.59E-05
44 Broy./Diag. 0.20E+00 1.6 0.00000033 -1667.7181406258 -2.67E-06
45 Broy./Diag. 0.20E+00 1.6 0.00000024 -1667.7181418157 -1.19E-06
46 Broy./Diag. 0.20E+00 1.6 0.00000018 -1667.7181423954 -5.80E-07
47 Broy./Diag. 0.20E+00 1.6 0.00000023 -1667.7181406408 1.75E-06
48 Broy./Diag. 0.20E+00 1.6 0.00000018 -1667.7181368966 3.74E-06
49 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.7181345287 2.37E-06
50 Broy./Diag. 0.20E+00 1.6 0.00000010 -1667.7181342690 2.60E-07
51 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.7181342039 6.52E-08
52 Broy./Diag. 0.20E+00 1.7 0.00000003 -1667.7181343595 -1.56E-07
53 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.7181350424 -6.83E-07
54 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.7181361530 -1.11E-06
55 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.7181369101 -7.57E-07
56 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.7181369056 4.48E-09
57 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.7181363978 5.08E-07
58 Broy./Diag. 0.20E+00 1.6 9.4975E-09 -1667.7181365360 -1.38E-07
59 Broy./Diag. 0.20E+00 1.6 6.7396E-09 -1667.7181366519 -1.16E-07
60 Broy./Diag. 0.20E+00 1.6 5.0135E-09 -1667.7181367083 -5.64E-08
61 Broy./Diag. 0.20E+00 1.6 3.7811E-09 -1667.7181367125 -4.23E-09
62 Broy./Diag. 0.20E+00 1.6 1.5178E-09 -1667.7181367212 -8.68E-09
63 Broy./Diag. 0.20E+00 1.6 2.1763E-09 -1667.7181366999 2.13E-08
64 Broy./Diag. 0.20E+00 1.6 1.1007E-09 -1667.7181366833 1.66E-08
65 Broy./Diag. 0.20E+00 1.6 1.2714E-09 -1667.7181366751 8.24E-09
66 Broy./Diag. 0.20E+00 1.6 7.5526E-10 -1667.7181366690 6.03E-09
*** SCF run converged in 66 steps ***
Electronic density on regular grids: -271.9999999968 0.0000000032
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000155
Total charge density g-space grids: -0.0000000155
Overlap energy of the core charge distribution: 0.00000015239453
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.53733382302630
Hartree energy: 478.14280916032465
Exchange-correlation energy: -173.05782908446395
Dispersion energy: 1.31994643082896
Electronic entropic energy: -0.00095173465096
Fermi energy: -0.18717627747008
Total energy: -1667.71813666903563
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.018016 -0.018016
2 Ir 1 17.039896 -0.039896
3 Ir 1 17.019653 -0.019653
4 Ir 1 17.032457 -0.032457
5 Ir 1 16.974531 0.025469
6 Ir 1 16.954328 0.045672
7 Ir 1 16.979132 0.020868
8 Ir 1 16.956286 0.043714
9 Ir 1 16.924505 0.075495
10 Ir 1 16.944180 0.055820
11 Ir 1 16.999089 0.000911
12 Ir 1 17.001963 -0.001963
13 Ir 1 17.060501 -0.060501
14 Ir 1 17.061692 -0.061692
15 Ir 1 17.027745 -0.027745
16 Ir 1 17.006026 -0.006026
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 16.998 0.002
2 Ir 1 17.000 17.010 -0.010
3 Ir 1 17.000 17.003 -0.003
4 Ir 1 17.000 17.005 -0.005
5 Ir 1 17.000 17.006 -0.006
6 Ir 1 17.000 17.000 0.000
7 Ir 1 17.000 16.989 0.011
8 Ir 1 17.000 16.991 0.009
9 Ir 1 17.000 16.985 0.015
10 Ir 1 17.000 16.993 0.007
11 Ir 1 17.000 17.002 -0.002
12 Ir 1 17.000 17.005 -0.005
13 Ir 1 17.000 17.006 -0.006
14 Ir 1 17.000 17.009 -0.009
15 Ir 1 17.000 17.004 -0.004
16 Ir 1 17.000 16.993 0.007
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.718136676043287
-------- Informations at step = 30 ------------
Optimization Method = BFGS
Total Energy = -1667.7181366760
Real energy change = -0.1045628783
Predicted change in energy = -0.1432876646
Scaling factor = 0.5624551366
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 108.692
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.2031640312
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0260986894
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0122441100
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 31
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.08039010 -1667.8164732750 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.04034911 -1668.5936348458 -7.77E-01
3 Broy./Diag. 0.20E+00 1.7 0.02358394 -1668.2311970598 3.62E-01
4 Broy./Diag. 0.20E+00 1.6 0.01078447 -1668.0032732774 2.28E-01
5 Broy./Diag. 0.20E+00 1.6 0.01132796 -1667.8803380621 1.23E-01
6 Broy./Diag. 0.20E+00 1.6 0.00189496 -1667.7216672200 1.59E-01
7 Broy./Diag. 0.20E+00 1.6 0.00171820 -1667.7170893642 4.58E-03
8 Broy./Diag. 0.20E+00 1.6 0.00109886 -1667.7279239757 -1.08E-02
9 Broy./Diag. 0.20E+00 1.6 0.00083778 -1667.7431079863 -1.52E-02
10 Broy./Diag. 0.20E+00 1.6 0.00052064 -1667.7456215858 -2.51E-03
11 Broy./Diag. 0.20E+00 1.6 0.00028361 -1667.7338745161 1.17E-02
12 Broy./Diag. 0.20E+00 1.6 0.00048579 -1667.7286821679 5.19E-03
13 Broy./Diag. 0.20E+00 1.6 0.00019740 -1667.7255476897 3.13E-03
14 Broy./Diag. 0.20E+00 1.6 0.00027765 -1667.7265321093 -9.84E-04
15 Broy./Diag. 0.20E+00 1.6 0.00014404 -1667.7243228169 2.21E-03
16 Broy./Diag. 0.20E+00 1.6 0.00011000 -1667.7218213559 2.50E-03
17 Broy./Diag. 0.20E+00 1.6 0.00007822 -1667.7198306643 1.99E-03
18 Broy./Diag. 0.20E+00 1.6 0.00009248 -1667.7191856520 6.45E-04
19 Broy./Diag. 0.20E+00 1.6 0.00004381 -1667.7191657675 1.99E-05
20 Broy./Diag. 0.20E+00 1.6 0.00003868 -1667.7196370283 -4.71E-04
21 Broy./Diag. 0.20E+00 1.6 0.00004869 -1667.7203625517 -7.26E-04
22 Broy./Diag. 0.20E+00 1.7 0.00003003 -1667.7209041188 -5.42E-04
23 Broy./Diag. 0.20E+00 1.6 0.00002192 -1667.7210107939 -1.07E-04
24 Broy./Diag. 0.20E+00 1.6 0.00001607 -1667.7208174783 1.93E-04
25 Broy./Diag. 0.20E+00 1.6 0.00000462 -1667.7207321929 8.53E-05
26 Broy./Diag. 0.20E+00 1.6 0.00000875 -1667.7208170068 -8.48E-05
27 Broy./Diag. 0.20E+00 1.6 0.00000840 -1667.7209597379 -1.43E-04
28 Broy./Diag. 0.20E+00 1.6 0.00000981 -1667.7210328103 -7.31E-05
29 Broy./Diag. 0.20E+00 1.6 0.00000534 -1667.7210559001 -2.31E-05
30 Broy./Diag. 0.20E+00 1.6 0.00000433 -1667.7210152243 4.07E-05
31 Broy./Diag. 0.20E+00 1.6 0.00000325 -1667.7209443398 7.09E-05
32 Broy./Diag. 0.20E+00 1.6 0.00000326 -1667.7209313042 1.30E-05
33 Broy./Diag. 0.20E+00 1.6 0.00000299 -1667.7209381603 -6.86E-06
34 Broy./Diag. 0.20E+00 1.6 0.00000161 -1667.7209662382 -2.81E-05
35 Broy./Diag. 0.20E+00 1.6 0.00000092 -1667.7209812281 -1.50E-05
36 Broy./Diag. 0.20E+00 1.6 0.00000098 -1667.7209743919 6.84E-06
37 Broy./Diag. 0.20E+00 1.6 0.00000038 -1667.7209617198 1.27E-05
38 Broy./Diag. 0.20E+00 1.6 0.00000087 -1667.7209583442 3.38E-06
39 Broy./Diag. 0.20E+00 1.6 0.00000038 -1667.7209595575 -1.21E-06
40 Broy./Diag. 0.20E+00 1.7 0.00000036 -1667.7209622383 -2.68E-06
41 Broy./Diag. 0.20E+00 1.7 0.00000015 -1667.7209662607 -4.02E-06
42 Broy./Diag. 0.20E+00 1.6 0.00000024 -1667.7209649548 1.31E-06
43 Broy./Diag. 0.20E+00 1.6 0.00000018 -1667.7209619593 3.00E-06
44 Broy./Diag. 0.20E+00 1.6 0.00000013 -1667.7209600347 1.92E-06
45 Broy./Diag. 0.20E+00 1.6 0.00000008 -1667.7209590152 1.02E-06
46 Broy./Diag. 0.20E+00 1.6 0.00000006 -1667.7209593063 -2.91E-07
47 Broy./Diag. 0.20E+00 1.7 0.00000003 -1667.7209598260 -5.20E-07
48 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.7209596992 1.27E-07
49 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.7209594550 2.44E-07
50 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.7209592572 1.98E-07
51 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.7209590851 1.72E-07
52 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.7209591355 -5.04E-08
53 Broy./Diag. 0.20E+00 1.6 5.4797E-09 -1667.7209591742 -3.87E-08
54 Broy./Diag. 0.20E+00 1.6 9.1668E-09 -1667.7209591720 2.19E-09
55 Broy./Diag. 0.20E+00 1.6 7.0671E-09 -1667.7209591781 -6.09E-09
56 Broy./Diag. 0.20E+00 1.6 7.1183E-09 -1667.7209591709 7.27E-09
57 Broy./Diag. 0.20E+00 1.6 3.0119E-09 -1667.7209591565 1.43E-08
58 Broy./Diag. 0.20E+00 1.6 3.6944E-09 -1667.7209591432 1.33E-08
59 Broy./Diag. 0.20E+00 1.6 9.5430E-10 -1667.7209591191 2.41E-08
*** SCF run converged in 59 steps ***
Electronic density on regular grids: -271.9999999951 0.0000000049
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000138
Total charge density g-space grids: -0.0000000138
Overlap energy of the core charge distribution: 0.00000018898609
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.49080556990305
Hartree energy: 478.17626841108614
Exchange-correlation energy: -173.04731466345544
Dispersion energy: 1.31959014313514
Electronic entropic energy: -0.00086335223926
Fermi energy: -0.18733218017175
Total energy: -1667.72095911907854
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.013716 -0.013716
2 Ir 1 17.034870 -0.034870
3 Ir 1 17.033146 -0.033146
4 Ir 1 17.018069 -0.018069
5 Ir 1 16.986826 0.013174
6 Ir 1 16.938720 0.061280
7 Ir 1 17.000111 -0.000111
8 Ir 1 16.964734 0.035266
9 Ir 1 16.943511 0.056489
10 Ir 1 16.926665 0.073335
11 Ir 1 17.001042 -0.001042
12 Ir 1 16.987660 0.012340
13 Ir 1 17.082703 -0.082703
14 Ir 1 17.036886 -0.036886
15 Ir 1 17.003554 -0.003554
16 Ir 1 17.027787 -0.027787
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 16.997 0.003
2 Ir 1 17.000 17.013 -0.013
3 Ir 1 17.000 17.013 -0.013
4 Ir 1 17.000 16.996 0.004
5 Ir 1 17.000 17.009 -0.009
6 Ir 1 17.000 17.000 0.000
7 Ir 1 17.000 16.991 0.009
8 Ir 1 17.000 16.986 0.014
9 Ir 1 17.000 16.988 0.012
10 Ir 1 17.000 16.985 0.015
11 Ir 1 17.000 17.006 -0.006
12 Ir 1 17.000 17.003 -0.003
13 Ir 1 17.000 17.023 -0.023
14 Ir 1 17.000 16.998 0.002
15 Ir 1 17.000 16.986 0.014
16 Ir 1 17.000 17.007 -0.007
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.720959112918081
-------- Informations at step = 31 ------------
Optimization Method = BFGS
Total Energy = -1667.7209591129
Real energy change = -0.0028224369
Predicted change in energy = -0.0240716479
Scaling factor = 0.5624551366
Step size = 0.3245495054
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 98.016
Convergence check :
Max. step size = 0.3245495054
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1067239778
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0504582425
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0210375240
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 32
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 0.10148039 -1667.9511091368 -1.67E+03
2 Broy./Diag. 0.20E+00 1.6 0.05700807 -1668.9187612378 -9.68E-01
3 Broy./Diag. 0.20E+00 1.6 0.02611413 -1668.4988909371 4.20E-01
4 Broy./Diag. 0.20E+00 1.6 0.01582020 -1668.2764753225 2.22E-01
5 Broy./Diag. 0.20E+00 1.6 0.00837881 -1668.0213499156 2.55E-01
6 Broy./Diag. 0.20E+00 1.6 0.00514125 -1667.8017572333 2.20E-01
7 Broy./Diag. 0.20E+00 1.6 0.00204424 -1667.7780406886 2.37E-02
8 Broy./Diag. 0.20E+00 1.6 0.00088946 -1667.7646607057 1.34E-02
9 Broy./Diag. 0.20E+00 1.6 0.00117378 -1667.7757252253 -1.11E-02
10 Broy./Diag. 0.20E+00 1.6 0.00040131 -1667.7833197593 -7.59E-03
11 Broy./Diag. 0.20E+00 1.6 0.00039550 -1667.7746148164 8.70E-03
12 Broy./Diag. 0.20E+00 1.6 0.00047998 -1667.7668279838 7.79E-03
13 Broy./Diag. 0.20E+00 1.6 0.00023142 -1667.7614458633 5.38E-03
14 Broy./Diag. 0.20E+00 1.6 0.00033640 -1667.7602072132 1.24E-03
15 Broy./Diag. 0.20E+00 1.6 0.00010023 -1667.7565380633 3.67E-03
16 Broy./Diag. 0.20E+00 1.6 0.00016108 -1667.7555894910 9.49E-04
17 Broy./Diag. 0.20E+00 1.6 0.00009388 -1667.7541251538 1.46E-03
18 Broy./Diag. 0.20E+00 1.6 0.00003596 -1667.7532888806 8.36E-04
19 Broy./Diag. 0.20E+00 1.6 0.00005582 -1667.7531275021 1.61E-04
20 Broy./Diag. 0.20E+00 1.6 0.00001762 -1667.7536649995 -5.37E-04
21 Broy./Diag. 0.20E+00 1.6 0.00002848 -1667.7540216224 -3.57E-04
22 Broy./Diag. 0.20E+00 1.6 0.00002569 -1667.7544412827 -4.20E-04
23 Broy./Diag. 0.20E+00 1.6 0.00001424 -1667.7545612279 -1.20E-04
24 Broy./Diag. 0.20E+00 1.6 0.00001107 -1667.7545287547 3.25E-05
25 Broy./Diag. 0.20E+00 1.6 0.00000917 -1667.7544268383 1.02E-04
26 Broy./Diag. 0.20E+00 1.6 0.00001063 -1667.7543636564 6.32E-05
27 Broy./Diag. 0.20E+00 1.6 0.00001066 -1667.7544490414 -8.54E-05
28 Broy./Diag. 0.20E+00 1.6 0.00000818 -1667.7545416507 -9.26E-05
29 Broy./Diag. 0.20E+00 1.6 0.00000458 -1667.7545725677 -3.09E-05
30 Broy./Diag. 0.20E+00 1.6 0.00000348 -1667.7545657250 6.84E-06
31 Broy./Diag. 0.20E+00 1.6 0.00000349 -1667.7545678644 -2.14E-06
32 Broy./Diag. 0.20E+00 1.6 0.00000074 -1667.7545783339 -1.05E-05
33 Broy./Diag. 0.20E+00 1.6 0.00000187 -1667.7546066380 -2.83E-05
34 Broy./Diag. 0.20E+00 1.6 0.00000082 -1667.7546518271 -4.52E-05
35 Broy./Diag. 0.20E+00 1.6 0.00000069 -1667.7546553873 -3.56E-06
36 Broy./Diag. 0.20E+00 1.6 0.00000027 -1667.7546544997 8.88E-07
37 Broy./Diag. 0.20E+00 1.6 0.00000043 -1667.7546458288 8.67E-06
38 Broy./Diag. 0.20E+00 1.6 0.00000025 -1667.7546373344 8.49E-06
39 Broy./Diag. 0.20E+00 1.6 0.00000021 -1667.7546393567 -2.02E-06
40 Broy./Diag. 0.20E+00 1.6 0.00000017 -1667.7546428359 -3.48E-06
41 Broy./Diag. 0.20E+00 1.6 0.00000010 -1667.7546444127 -1.58E-06
42 Broy./Diag. 0.20E+00 1.6 0.00000010 -1667.7546433913 1.02E-06
43 Broy./Diag. 0.20E+00 1.6 0.00000010 -1667.7546411137 2.28E-06
44 Broy./Diag. 0.20E+00 1.6 0.00000006 -1667.7546392574 1.86E-06
45 Broy./Diag. 0.20E+00 1.6 0.00000008 -1667.7546393907 -1.33E-07
46 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.7546401281 -7.37E-07
47 Broy./Diag. 0.20E+00 1.6 0.00000006 -1667.7546405020 -3.74E-07
48 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.7546407257 -2.24E-07
49 Broy./Diag. 0.20E+00 1.6 0.00000002 -1667.7546403786 3.47E-07
50 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.7546400600 3.19E-07
51 Broy./Diag. 0.20E+00 1.6 8.4024E-09 -1667.7546401221 -6.21E-08
52 Broy./Diag. 0.20E+00 1.6 5.8431E-09 -1667.7546402484 -1.26E-07
53 Broy./Diag. 0.20E+00 1.6 9.6568E-09 -1667.7546403233 -7.50E-08
54 Broy./Diag. 0.20E+00 1.6 6.3891E-09 -1667.7546403753 -5.19E-08
55 Broy./Diag. 0.20E+00 1.6 3.7412E-09 -1667.7546403682 7.08E-09
56 Broy./Diag. 0.20E+00 1.6 1.7386E-09 -1667.7546403290 3.92E-08
57 Broy./Diag. 0.20E+00 1.6 2.6231E-09 -1667.7546403323 -3.39E-09
58 Broy./Diag. 0.20E+00 1.6 1.7229E-09 -1667.7546403638 -3.15E-08
59 Broy./Diag. 0.20E+00 1.6 2.2698E-09 -1667.7546403851 -2.13E-08
60 Broy./Diag. 0.20E+00 1.6 1.0583E-09 -1667.7546403973 -1.21E-08
61 Broy./Diag. 0.20E+00 1.6 6.0836E-10 -1667.7546403869 1.04E-08
*** SCF run converged in 61 steps ***
Electronic density on regular grids: -271.9999999962 0.0000000038
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000149
Total charge density g-space grids: -0.0000000149
Overlap energy of the core charge distribution: 0.00000022495285
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.47408610666434
Hartree energy: 478.15560057543490
Exchange-correlation energy: -173.04195030464479
Dispersion energy: 1.31780549872157
Electronic entropic energy: -0.00073707149130
Fermi energy: -0.18659928469446
Total energy: -1667.75464038685482
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.025367 -0.025367
2 Ir 1 17.023170 -0.023170
3 Ir 1 17.025293 -0.025293
4 Ir 1 17.021275 -0.021275
5 Ir 1 16.975855 0.024145
6 Ir 1 16.955003 0.044997
7 Ir 1 17.014521 -0.014521
8 Ir 1 16.970159 0.029841
9 Ir 1 16.943184 0.056816
10 Ir 1 16.929760 0.070240
11 Ir 1 16.996039 0.003961
12 Ir 1 16.976566 0.023434
13 Ir 1 17.048338 -0.048338
14 Ir 1 17.058149 -0.058149
15 Ir 1 17.013304 -0.013304
16 Ir 1 17.024016 -0.024016
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.002 -0.002
2 Ir 1 17.000 17.006 -0.006
3 Ir 1 17.000 17.006 -0.006
4 Ir 1 17.000 16.998 0.002
5 Ir 1 17.000 17.010 -0.010
6 Ir 1 17.000 17.010 -0.010
7 Ir 1 17.000 16.992 0.008
8 Ir 1 17.000 16.991 0.009
9 Ir 1 17.000 16.982 0.018
10 Ir 1 17.000 16.983 0.017
11 Ir 1 17.000 17.005 -0.005
12 Ir 1 17.000 17.000 0.000
13 Ir 1 17.000 17.010 -0.010
14 Ir 1 17.000 17.015 -0.015
15 Ir 1 17.000 16.994 0.006
16 Ir 1 17.000 16.999 0.001
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.754640375054578
-------- Informations at step = 32 ------------
Optimization Method = BFGS
Total Energy = -1667.7546403751
Real energy change = -0.0336812621
Predicted change in energy = -0.0288913720
Scaling factor = 0.5624551366
Step size = 0.3230279100
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 99.745
Convergence check :
Max. step size = 0.3230279100
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0910240528
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0378595895
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0160811996
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 33
--------------------------
Step is scaled; Scaling factor = 0.70603
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.1 0.25186692 -1668.4200021013 -1.67E+03
2 Broy./Diag. 0.20E+00 1.4 0.16326162 -1671.7566470205 -3.34E+00
3 Broy./Diag. 0.20E+00 1.4 0.12923707 -1670.0327669282 1.72E+00
4 Broy./Diag. 0.20E+00 1.4 0.05435877 -1669.0359746851 9.97E-01
5 Broy./Diag. 0.20E+00 1.4 0.01964201 -1668.6070785247 4.29E-01
6 Broy./Diag. 0.20E+00 1.5 0.00712340 -1668.1191164592 4.88E-01
7 Broy./Diag. 0.20E+00 1.4 0.00641200 -1667.9805941962 1.39E-01
8 Broy./Diag. 0.20E+00 1.4 0.00264553 -1667.8999887231 8.06E-02
9 Broy./Diag. 0.20E+00 1.4 0.00433710 -1667.9062124485 -6.22E-03
10 Broy./Diag. 0.20E+00 1.4 0.00151193 -1667.8968314795 9.38E-03
11 Broy./Diag. 0.20E+00 1.4 0.00234775 -1667.8902774665 6.55E-03
12 Broy./Diag. 0.20E+00 1.5 0.00173800 -1667.8421400020 4.81E-02
13 Broy./Diag. 0.20E+00 1.5 0.00170725 -1667.8279841425 1.42E-02
14 Broy./Diag. 0.20E+00 1.4 0.00066962 -1667.8180082009 9.98E-03
15 Broy./Diag. 0.20E+00 1.4 0.00085551 -1667.8143761086 3.63E-03
16 Broy./Diag. 0.20E+00 1.5 0.00030723 -1667.8055102165 8.87E-03
17 Broy./Diag. 0.20E+00 1.4 0.00018127 -1667.7986777322 6.83E-03
18 Broy./Diag. 0.20E+00 1.4 0.00030511 -1667.7977669671 9.11E-04
19 Broy./Diag. 0.20E+00 1.4 0.00016212 -1667.8051200583 -7.35E-03
20 Broy./Diag. 0.20E+00 1.5 0.00019391 -1667.8095947312 -4.47E-03
21 Broy./Diag. 0.20E+00 1.5 0.00005827 -1667.8112663065 -1.67E-03
22 Broy./Diag. 0.20E+00 1.4 0.00007640 -1667.8106120423 6.54E-04
23 Broy./Diag. 0.20E+00 1.4 0.00003165 -1667.8116640440 -1.05E-03
24 Broy./Diag. 0.20E+00 1.4 0.00005835 -1667.8119391801 -2.75E-04
25 Broy./Diag. 0.20E+00 1.5 0.00004385 -1667.8121753581 -2.36E-04
26 Broy./Diag. 0.20E+00 1.5 0.00003796 -1667.8118035384 3.72E-04
27 Broy./Diag. 0.20E+00 1.5 0.00002774 -1667.8119830890 -1.80E-04
28 Broy./Diag. 0.20E+00 1.5 0.00001732 -1667.8118787989 1.04E-04
29 Broy./Diag. 0.20E+00 1.4 0.00000813 -1667.8115362822 3.43E-04
30 Broy./Diag. 0.20E+00 1.4 0.00001565 -1667.8114354305 1.01E-04
31 Broy./Diag. 0.20E+00 1.4 0.00001250 -1667.8116675099 -2.32E-04
32 Broy./Diag. 0.20E+00 1.5 0.00000540 -1667.8119066463 -2.39E-04
33 Broy./Diag. 0.20E+00 1.5 0.00000249 -1667.8119506704 -4.40E-05
34 Broy./Diag. 0.20E+00 1.5 0.00000293 -1667.8119475094 3.16E-06
35 Broy./Diag. 0.20E+00 1.4 0.00000232 -1667.8119900228 -4.25E-05
36 Broy./Diag. 0.20E+00 1.5 0.00000281 -1667.8120237639 -3.37E-05
37 Broy./Diag. 0.20E+00 1.4 0.00000120 -1667.8120256317 -1.87E-06
38 Broy./Diag. 0.20E+00 1.4 0.00000168 -1667.8120086123 1.70E-05
39 Broy./Diag. 0.20E+00 1.4 0.00000048 -1667.8119888620 1.98E-05
40 Broy./Diag. 0.20E+00 1.5 0.00000098 -1667.8119856688 3.19E-06
41 Broy./Diag. 0.20E+00 1.5 0.00000037 -1667.8119808265 4.84E-06
42 Broy./Diag. 0.20E+00 1.4 0.00000027 -1667.8119795371 1.29E-06
43 Broy./Diag. 0.20E+00 1.4 0.00000033 -1667.8119783646 1.17E-06
44 Broy./Diag. 0.20E+00 1.5 0.00000023 -1667.8119735764 4.79E-06
45 Broy./Diag. 0.20E+00 1.4 0.00000020 -1667.8119687640 4.81E-06
46 Broy./Diag. 0.20E+00 1.5 0.00000011 -1667.8119663110 2.45E-06
47 Broy./Diag. 0.20E+00 1.5 0.00000010 -1667.8119673136 -1.00E-06
48 Broy./Diag. 0.20E+00 1.5 0.00000009 -1667.8119691354 -1.82E-06
49 Broy./Diag. 0.20E+00 1.4 0.00000004 -1667.8119698831 -7.48E-07
50 Broy./Diag. 0.20E+00 1.5 0.00000006 -1667.8119694969 3.86E-07
51 Broy./Diag. 0.20E+00 1.4 0.00000005 -1667.8119694016 9.53E-08
52 Broy./Diag. 0.20E+00 1.5 0.00000003 -1667.8119693185 8.31E-08
53 Broy./Diag. 0.20E+00 1.5 0.00000004 -1667.8119693275 -9.03E-09
54 Broy./Diag. 0.20E+00 1.5 0.00000001 -1667.8119695539 -2.26E-07
55 Broy./Diag. 0.20E+00 1.5 0.00000001 -1667.8119698443 -2.90E-07
56 Broy./Diag. 0.20E+00 1.4 0.00000001 -1667.8119699998 -1.56E-07
57 Broy./Diag. 0.20E+00 1.4 6.7894E-09 -1667.8119699804 1.94E-08
58 Broy./Diag. 0.20E+00 1.4 8.7881E-09 -1667.8119699396 4.09E-08
59 Broy./Diag. 0.20E+00 1.5 3.5134E-09 -1667.8119699413 -1.76E-09
60 Broy./Diag. 0.20E+00 1.5 1.7729E-09 -1667.8119699353 6.05E-09
61 Broy./Diag. 0.20E+00 1.5 2.4598E-09 -1667.8119699229 1.23E-08
62 Broy./Diag. 0.20E+00 1.4 1.7527E-09 -1667.8119699484 -2.55E-08
63 Broy./Diag. 0.20E+00 1.4 2.0716E-09 -1667.8119699756 -2.72E-08
64 Broy./Diag. 0.20E+00 1.4 1.5584E-09 -1667.8119699907 -1.50E-08
65 Broy./Diag. 0.20E+00 1.4 1.1900E-09 -1667.8119699963 -5.68E-09
66 Broy./Diag. 0.20E+00 1.4 1.1676E-09 -1667.8119700065 -1.01E-08
67 Broy./Diag. 0.20E+00 1.4 5.8707E-10 -1667.8119700158 -9.36E-09
*** SCF run converged in 67 steps ***
Electronic density on regular grids: -271.9999999968 0.0000000032
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000155
Total charge density g-space grids: -0.0000000155
Overlap energy of the core charge distribution: 0.00000166230519
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.52194544632698
Hartree energy: 478.04541149088067
Exchange-correlation energy: -173.03718776322791
Dispersion energy: 1.31830477552396
Electronic entropic energy: -0.00100021114400
Fermi energy: -0.18454584773110
Total energy: -1667.81197001583178
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.035389 -0.035389
2 Ir 1 17.030785 -0.030785
3 Ir 1 17.000705 -0.000705
4 Ir 1 17.036386 -0.036386
5 Ir 1 16.958603 0.041397
6 Ir 1 16.952892 0.047108
7 Ir 1 17.047746 -0.047746
8 Ir 1 16.977286 0.022714
9 Ir 1 16.943606 0.056394
10 Ir 1 16.954610 0.045390
11 Ir 1 16.973787 0.026213
12 Ir 1 16.961100 0.038900
13 Ir 1 17.037792 -0.037792
14 Ir 1 17.047010 -0.047010
15 Ir 1 17.019828 -0.019828
16 Ir 1 17.022475 -0.022475
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.007 -0.007
2 Ir 1 17.000 17.001 -0.001
3 Ir 1 17.000 16.992 0.008
4 Ir 1 17.000 17.009 -0.009
5 Ir 1 17.000 17.010 -0.010
6 Ir 1 17.000 17.016 -0.016
7 Ir 1 17.000 17.002 -0.002
8 Ir 1 17.000 16.990 0.010
9 Ir 1 17.000 16.968 0.032
10 Ir 1 17.000 16.985 0.015
11 Ir 1 17.000 16.996 0.004
12 Ir 1 17.000 16.990 0.010
13 Ir 1 17.000 17.013 -0.013
14 Ir 1 17.000 17.018 -0.018
15 Ir 1 17.000 17.005 -0.005
16 Ir 1 17.000 16.999 0.001
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.811970000391511
-------- Informations at step = 33 ------------
Optimization Method = BFGS
Total Energy = -1667.8119700004
Real energy change = -0.0573296253
Predicted change in energy = -0.0419996983
Scaling factor = 0.7060291214
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 99.339
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1739960803
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0490373251
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0204486559
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 34
--------------------------
Step is scaled; Scaling factor = 0.11223
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 3.00666549 -1669.6815593950 -1.67E+03
2 Broy./Diag. 0.20E+00 1.5 3.07629895 -1674.9818208728 -5.30E+00
3 Broy./Diag. 0.20E+00 1.5 1.56786283 -1672.0447193597 2.94E+00
4 Broy./Diag. 0.20E+00 1.5 0.41732628 -1672.5983684734 -5.54E-01
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
5 Broy./Diag. 0.20E+00 1.5 0.09766371 -1668.7210458301 3.88E+00
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
6 Broy./Diag. 0.20E+00 1.5 0.14789081 -1668.5122280511 2.09E-01
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
7 Broy./Diag. 0.20E+00 1.5 0.03978349 -1667.9953071173 5.17E-01
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
8 Broy./Diag. 0.20E+00 1.5 0.02578038 -1667.8034765734 1.92E-01
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
9 Broy./Diag. 0.20E+00 1.5 0.01055847 -1667.8409027122 -3.74E-02
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
10 Broy./Diag. 0.20E+00 1.5 0.01636680 -1667.9454874746 -1.05E-01
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
11 Broy./Diag. 0.20E+00 1.5 0.00336879 -1667.9568817828 -1.14E-02
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
12 Broy./Diag. 0.20E+00 1.5 0.00412698 -1667.9310321238 2.58E-02
13 Broy./Diag. 0.20E+00 1.6 0.00235842 -1667.8713618798 5.97E-02
14 Broy./Diag. 0.20E+00 1.5 0.00494612 -1667.8649759675 6.39E-03
15 Broy./Diag. 0.20E+00 1.5 0.00216854 -1667.8257287046 3.92E-02
16 Broy./Diag. 0.20E+00 1.5 0.00256379 -1667.8178839882 7.84E-03
17 Broy./Diag. 0.20E+00 1.5 0.00146131 -1667.7943786743 2.35E-02
18 Broy./Diag. 0.20E+00 1.5 0.00082730 -1667.7821937320 1.22E-02
19 Broy./Diag. 0.20E+00 1.5 0.00084446 -1667.7818252273 3.69E-04
20 Broy./Diag. 0.20E+00 1.5 0.00024634 -1667.7895290973 -7.70E-03
21 Broy./Diag. 0.20E+00 1.5 0.00029183 -1667.7944893172 -4.96E-03
22 Broy./Diag. 0.20E+00 1.5 0.00021599 -1667.7996465286 -5.16E-03
23 Broy./Diag. 0.20E+00 1.5 0.00033101 -1667.8018613798 -2.21E-03
24 Broy./Diag. 0.20E+00 1.5 0.00024746 -1667.8029232606 -1.06E-03
25 Broy./Diag. 0.20E+00 1.5 0.00009041 -1667.8052547879 -2.33E-03
26 Broy./Diag. 0.20E+00 1.5 0.00014379 -1667.8056490374 -3.94E-04
27 Broy./Diag. 0.20E+00 1.5 0.00011989 -1667.8064766788 -8.28E-04
28 Broy./Diag. 0.20E+00 1.5 0.00009408 -1667.8064145899 6.21E-05
29 Broy./Diag. 0.20E+00 1.5 0.00009375 -1667.8064821599 -6.76E-05
30 Broy./Diag. 0.20E+00 1.5 0.00002541 -1667.8065773406 -9.52E-05
31 Broy./Diag. 0.20E+00 1.5 0.00002517 -1667.8062870198 2.90E-04
32 Broy./Diag. 0.20E+00 1.5 0.00003257 -1667.8059337781 3.53E-04
33 Broy./Diag. 0.20E+00 1.5 0.00002420 -1667.8058180916 1.16E-04
34 Broy./Diag. 0.20E+00 1.5 0.00002455 -1667.8058115271 6.56E-06
35 Broy./Diag. 0.20E+00 1.5 0.00000937 -1667.8057901147 2.14E-05
36 Broy./Diag. 0.20E+00 1.5 0.00001084 -1667.8058399472 -4.98E-05
37 Broy./Diag. 0.20E+00 1.5 0.00000499 -1667.8059553793 -1.15E-04
38 Broy./Diag. 0.20E+00 1.5 0.00000254 -1667.8059752569 -1.99E-05
39 Broy./Diag. 0.20E+00 1.5 0.00000470 -1667.8059562088 1.90E-05
40 Broy./Diag. 0.20E+00 1.6 0.00000074 -1667.8059114117 4.48E-05
41 Broy./Diag. 0.20E+00 1.5 0.00000219 -1667.8059083870 3.02E-06
42 Broy./Diag. 0.20E+00 1.5 0.00000080 -1667.8059063237 2.06E-06
43 Broy./Diag. 0.20E+00 1.5 0.00000164 -1667.8059109166 -4.59E-06
44 Broy./Diag. 0.20E+00 1.5 0.00000067 -1667.8059123946 -1.48E-06
45 Broy./Diag. 0.20E+00 1.5 0.00000032 -1667.8059190508 -6.66E-06
46 Broy./Diag. 0.20E+00 1.6 0.00000044 -1667.8059170039 2.05E-06
47 Broy./Diag. 0.20E+00 1.5 0.00000028 -1667.8059110966 5.91E-06
48 Broy./Diag. 0.20E+00 1.5 0.00000028 -1667.8059098660 1.23E-06
49 Broy./Diag. 0.20E+00 1.5 0.00000022 -1667.8059123047 -2.44E-06
50 Broy./Diag. 0.20E+00 1.5 0.00000009 -1667.8059147380 -2.43E-06
51 Broy./Diag. 0.20E+00 1.5 0.00000016 -1667.8059152746 -5.37E-07
52 Broy./Diag. 0.20E+00 1.5 0.00000015 -1667.8059151870 8.76E-08
53 Broy./Diag. 0.20E+00 1.6 0.00000017 -1667.8059154492 -2.62E-07
54 Broy./Diag. 0.20E+00 1.5 0.00000006 -1667.8059152771 1.72E-07
55 Broy./Diag. 0.20E+00 1.5 0.00000007 -1667.8059152754 1.67E-09
56 Broy./Diag. 0.20E+00 1.5 0.00000006 -1667.8059155914 -3.16E-07
57 Broy./Diag. 0.20E+00 1.5 0.00000005 -1667.8059162973 -7.06E-07
58 Broy./Diag. 0.20E+00 1.5 9.8384E-09 -1667.8059166319 -3.35E-07
59 Broy./Diag. 0.20E+00 1.5 0.00000002 -1667.8059164723 1.60E-07
60 Broy./Diag. 0.20E+00 1.5 6.4694E-09 -1667.8059163002 1.72E-07
61 Broy./Diag. 0.20E+00 1.5 7.5405E-09 -1667.8059162997 5.11E-10
62 Broy./Diag. 0.20E+00 1.5 6.6751E-09 -1667.8059163389 -3.92E-08
63 Broy./Diag. 0.20E+00 1.5 3.8249E-09 -1667.8059163569 -1.80E-08
64 Broy./Diag. 0.20E+00 1.5 4.5159E-09 -1667.8059163680 -1.10E-08
65 Broy./Diag. 0.20E+00 1.5 1.8073E-09 -1667.8059163478 2.01E-08
66 Broy./Diag. 0.20E+00 1.5 3.7963E-09 -1667.8059163352 1.26E-08
67 Broy./Diag. 0.20E+00 1.5 2.0778E-09 -1667.8059162925 4.27E-08
68 Broy./Diag. 0.20E+00 1.5 2.5409E-09 -1667.8059162774 1.51E-08
69 Broy./Diag. 0.20E+00 1.5 2.8092E-09 -1667.8059162680 9.38E-09
70 Broy./Diag. 0.20E+00 1.5 1.3111E-09 -1667.8059162492 1.88E-08
71 Broy./Diag. 0.20E+00 1.5 1.4606E-09 -1667.8059162476 1.67E-09
72 Broy./Diag. 0.20E+00 1.5 1.2481E-09 -1667.8059162414 6.21E-09
73 Broy./Diag. 0.20E+00 1.5 5.9222E-10 -1667.8059162330 8.37E-09
*** SCF run converged in 73 steps ***
Electronic density on regular grids: -271.9999999955 0.0000000045
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000142
Total charge density g-space grids: -0.0000000142
Overlap energy of the core charge distribution: 0.00001951303279
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.79483680782721
Hartree energy: 477.83731709427951
Exchange-correlation energy: -173.09816998883619
Dispersion energy: 1.32040936141875
Electronic entropic energy: -0.00088360420843
Fermi energy: -0.18245605947260
Total energy: -1667.80591623298096
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.033949 -0.033949
2 Ir 1 17.052165 -0.052165
3 Ir 1 17.000413 -0.000413
4 Ir 1 17.042565 -0.042565
5 Ir 1 16.927800 0.072200
6 Ir 1 16.940650 0.059350
7 Ir 1 17.068557 -0.068557
8 Ir 1 16.981410 0.018590
9 Ir 1 16.942709 0.057291
10 Ir 1 16.977920 0.022080
11 Ir 1 16.958872 0.041128
12 Ir 1 16.959965 0.040035
13 Ir 1 17.021988 -0.021988
14 Ir 1 17.035974 -0.035974
15 Ir 1 17.032427 -0.032427
16 Ir 1 17.022637 -0.022637
# Total charge 272.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.013 -0.013
2 Ir 1 17.000 16.994 0.006
3 Ir 1 17.000 16.983 0.017
4 Ir 1 17.000 17.022 -0.022
5 Ir 1 17.000 17.000 -0.000
6 Ir 1 17.000 17.012 -0.012
7 Ir 1 17.000 17.019 -0.019
8 Ir 1 17.000 16.987 0.013
9 Ir 1 17.000 16.961 0.039
10 Ir 1 17.000 16.992 0.008
11 Ir 1 17.000 16.988 0.012
12 Ir 1 17.000 16.984 0.016
13 Ir 1 17.000 17.003 -0.003
14 Ir 1 17.000 17.017 -0.017
15 Ir 1 17.000 17.019 -0.019
16 Ir 1 17.000 17.005 -0.005
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.805916221991993
-------- Informations at step = 34 ------------
Optimization Method = BFGS
Total Energy = -1667.8059162220
Real energy change = 0.0060537784
Predicted change in energy = -0.0551360195
Scaling factor = 0.1122267139
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 112.271
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1818695595
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1457207036
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0419980781
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 35
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 4.84071743 -1669.0147917812 -1.67E+03
2 Broy./Diag. 0.20E+00 1.5 4.93307618 -1670.9986470816 -1.98E+00
3 Broy./Diag. 0.20E+00 1.5 2.17488872 -1668.7449040874 2.25E+00
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
4 Broy./Diag. 0.20E+00 1.5 0.26673088 -1672.1424175299 -3.40E+00
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
5 Broy./Diag. 0.20E+00 1.6 0.31559238 -1669.2590020608 2.88E+00
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
6 Broy./Diag. 0.20E+00 1.5 0.11456213 -1668.4370456783 8.22E-01
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
7 Broy./Diag. 0.20E+00 1.6 0.08789999 -1668.0539252542 3.83E-01
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
8 Broy./Diag. 0.20E+00 1.5 0.02389302 -1667.8882117028 1.66E-01
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
9 Broy./Diag. 0.20E+00 1.5 0.01276908 -1667.9267688670 -3.86E-02
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
10 Broy./Diag. 0.20E+00 1.6 0.01929964 -1668.0133860154 -8.66E-02
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
11 Broy./Diag. 0.20E+00 1.6 0.00699944 -1668.0548748127 -4.15E-02
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
12 Broy./Diag. 0.20E+00 1.5 0.00529189 -1668.0288902727 2.60E-02
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
13 Broy./Diag. 0.20E+00 1.5 0.00351375 -1667.9531454610 7.57E-02
14 Broy./Diag. 0.20E+00 1.5 0.00380319 -1667.9193244971 3.38E-02
15 Broy./Diag. 0.20E+00 1.5 0.00348507 -1667.8949565358 2.44E-02
16 Broy./Diag. 0.20E+00 1.5 0.00297480 -1667.8874745169 7.48E-03
17 Broy./Diag. 0.20E+00 1.5 0.00121196 -1667.8717073152 1.58E-02
18 Broy./Diag. 0.20E+00 1.6 0.00133224 -1667.8521396941 1.96E-02
19 Broy./Diag. 0.20E+00 1.5 0.00052567 -1667.8404318970 1.17E-02
20 Broy./Diag. 0.20E+00 1.5 0.00076273 -1667.8417588936 -1.33E-03
21 Broy./Diag. 0.20E+00 1.6 0.00060233 -1667.8450451849 -3.29E-03
22 Broy./Diag. 0.20E+00 1.5 0.00114083 -1667.8493818070 -4.34E-03
23 Broy./Diag. 0.20E+00 1.5 0.00043560 -1667.8583205315 -8.94E-03
24 Broy./Diag. 0.20E+00 1.6 0.00032487 -1667.8603897813 -2.07E-03
25 Broy./Diag. 0.20E+00 1.5 0.00018958 -1667.8627230354 -2.33E-03
26 Broy./Diag. 0.20E+00 1.5 0.00016150 -1667.8646950682 -1.97E-03
27 Broy./Diag. 0.20E+00 1.5 0.00005057 -1667.8657944818 -1.10E-03
28 Broy./Diag. 0.20E+00 1.5 0.00014632 -1667.8659828522 -1.88E-04
29 Broy./Diag. 0.20E+00 1.6 0.00006268 -1667.8654777628 5.05E-04
30 Broy./Diag. 0.20E+00 1.6 0.00006604 -1667.8650176999 4.60E-04
31 Broy./Diag. 0.20E+00 1.6 0.00004288 -1667.8648231953 1.95E-04
32 Broy./Diag. 0.20E+00 1.5 0.00003031 -1667.8650093107 -1.86E-04
33 Broy./Diag. 0.20E+00 1.5 0.00002440 -1667.8652710766 -2.62E-04
34 Broy./Diag. 0.20E+00 1.5 0.00002101 -1667.8656487102 -3.78E-04
35 Broy./Diag. 0.20E+00 1.5 0.00002158 -1667.8659132487 -2.65E-04
36 Broy./Diag. 0.20E+00 1.5 0.00003096 -1667.8660539349 -1.41E-04
37 Broy./Diag. 0.20E+00 1.6 0.00000924 -1667.8660766903 -2.28E-05
38 Broy./Diag. 0.20E+00 1.6 0.00000718 -1667.8660007731 7.59E-05
39 Broy./Diag. 0.20E+00 1.5 0.00000772 -1667.8659061360 9.46E-05
40 Broy./Diag. 0.20E+00 1.6 0.00000253 -1667.8658423441 6.38E-05
41 Broy./Diag. 0.20E+00 1.5 0.00000317 -1667.8658432692 -9.25E-07
42 Broy./Diag. 0.20E+00 1.5 0.00000123 -1667.8658579103 -1.46E-05
43 Broy./Diag. 0.20E+00 1.6 0.00000076 -1667.8658607747 -2.86E-06
44 Broy./Diag. 0.20E+00 1.5 0.00000051 -1667.8658577900 2.98E-06
45 Broy./Diag. 0.20E+00 1.5 0.00000104 -1667.8658527123 5.08E-06
46 Broy./Diag. 0.20E+00 1.5 0.00000103 -1667.8658484104 4.30E-06
47 Broy./Diag. 0.20E+00 1.6 0.00000084 -1667.8658442346 4.18E-06
48 Broy./Diag. 0.20E+00 1.6 0.00000063 -1667.8658391344 5.10E-06
49 Broy./Diag. 0.20E+00 1.6 0.00000085 -1667.8658359601 3.17E-06
50 Broy./Diag. 0.20E+00 1.6 0.00000084 -1667.8658323648 3.60E-06
51 Broy./Diag. 0.20E+00 1.5 0.00000032 -1667.8658281381 4.23E-06
52 Broy./Diag. 0.20E+00 1.6 0.00000029 -1667.8658284567 -3.19E-07
53 Broy./Diag. 0.20E+00 1.5 0.00000032 -1667.8658275196 9.37E-07
54 Broy./Diag. 0.20E+00 1.5 0.00000009 -1667.8658234526 4.07E-06
55 Broy./Diag. 0.20E+00 1.5 0.00000016 -1667.8658209068 2.55E-06
56 Broy./Diag. 0.20E+00 1.6 0.00000014 -1667.8658204645 4.42E-07
57 Broy./Diag. 0.20E+00 1.5 0.00000009 -1667.8658208368 -3.72E-07
58 Broy./Diag. 0.20E+00 1.5 0.00000008 -1667.8658212761 -4.39E-07
59 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.8658216828 -4.07E-07
60 Broy./Diag. 0.20E+00 1.5 0.00000004 -1667.8658215954 8.74E-08
61 Broy./Diag. 0.20E+00 1.5 0.00000003 -1667.8658212281 3.67E-07
62 Broy./Diag. 0.20E+00 1.5 0.00000004 -1667.8658208928 3.35E-07
63 Broy./Diag. 0.20E+00 1.6 0.00000005 -1667.8658207957 9.71E-08
64 Broy./Diag. 0.20E+00 1.6 0.00000004 -1667.8658206933 1.02E-07
65 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.8658206786 1.48E-08
66 Broy./Diag. 0.20E+00 1.6 0.00000003 -1667.8658209124 -2.34E-07
67 Broy./Diag. 0.20E+00 1.5 0.00000002 -1667.8658212736 -3.61E-07
68 Broy./Diag. 0.20E+00 1.6 0.00000001 -1667.8658215087 -2.35E-07
69 Broy./Diag. 0.20E+00 1.6 9.1495E-09 -1667.8658216035 -9.47E-08
70 Broy./Diag. 0.20E+00 1.6 8.2389E-09 -1667.8658216344 -3.09E-08
71 Broy./Diag. 0.20E+00 1.6 3.3581E-09 -1667.8658216355 -1.18E-09
72 Broy./Diag. 0.20E+00 1.5 5.2818E-09 -1667.8658216139 2.16E-08
73 Broy./Diag. 0.20E+00 1.5 4.9489E-09 -1667.8658216339 -2.00E-08
74 Broy./Diag. 0.20E+00 1.5 4.2470E-09 -1667.8658216768 -4.29E-08
75 Broy./Diag. 0.20E+00 1.6 2.3148E-09 -1667.8658217238 -4.71E-08
76 Broy./Diag. 0.20E+00 1.6 1.5746E-09 -1667.8658217552 -3.13E-08
77 Broy./Diag. 0.20E+00 1.6 1.4690E-09 -1667.8658217796 -2.44E-08
78 Broy./Diag. 0.20E+00 1.5 1.3672E-09 -1667.8658217916 -1.19E-08
79 Broy./Diag. 0.20E+00 1.5 1.6140E-09 -1667.8658217814 1.02E-08
80 Broy./Diag. 0.20E+00 1.5 6.5177E-10 -1667.8658217672 1.42E-08
*** SCF run converged in 80 steps ***
Electronic density on regular grids: -271.9999999965 0.0000000035
Core density on regular grids: 271.9999999813 -0.0000000187
Total charge density on r-space grids: -0.0000000153
Total charge density g-space grids: -0.0000000153
Overlap energy of the core charge distribution: 0.00000286223212
Self energy of the core charge distribution: -2557.65944541649515
Core Hamiltonian energy: 583.32187619429158
Hartree energy: 478.12828425313842
Exchange-correlation energy: -172.97696056431283
Dispersion energy: 1.32126324543505
Electronic entropic energy: -0.00084234144334
Fermi energy: -0.18174790263240
Total energy: -1667.86582176715319
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ir 1 17.036370 -0.036370
2 Ir 1 17.052434 -0.052434
3 Ir 1 17.000770 -0.000770
4 Ir 1 17.043357 -0.043357
5 Ir 1 16.953772 0.046228
6 Ir 1 16.942663 0.057337
7 Ir 1 17.029977 -0.029977
8 Ir 1 16.982612 0.017388
9 Ir 1 16.951495 0.048505
10 Ir 1 16.972793 0.027207
11 Ir 1 16.934896 0.065104
12 Ir 1 16.980956 0.019044
13 Ir 1 17.028271 -0.028271
14 Ir 1 17.031998 -0.031998
15 Ir 1 17.035205 -0.035205
16 Ir 1 17.022434 -0.022434
# Total charge 272.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ir 1 17.000 17.007 -0.007
2 Ir 1 17.000 16.999 0.001
3 Ir 1 17.000 16.988 0.012
4 Ir 1 17.000 17.017 -0.017
5 Ir 1 17.000 17.008 -0.008
6 Ir 1 17.000 17.013 -0.013
7 Ir 1 17.000 17.011 -0.011
8 Ir 1 17.000 16.986 0.014
9 Ir 1 17.000 16.967 0.033
10 Ir 1 17.000 16.990 0.010
11 Ir 1 17.000 16.979 0.021
12 Ir 1 17.000 16.993 0.007
13 Ir 1 17.000 17.007 -0.007
14 Ir 1 17.000 17.016 -0.016
15 Ir 1 17.000 17.019 -0.019
16 Ir 1 17.000 16.999 0.001
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1667.865821763739177
-------- Informations at step = 35 ------------
Optimization Method = BFGS
Total Energy = -1667.8658217637
Real energy change = -0.0599055417
Predicted change in energy = -0.0640236046
Scaling factor = 0.1122267139
Step size = 0.3112965485
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 126.154
Convergence check :
Max. step size = 0.3112965485
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1019298364
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0386728487
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0163373979
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 36
--------------------------
Number of electrons: 272
Number of occupied orbitals: 136
Number of molecular orbitals: 416
Number of orbital functions: 416
Number of independent orbital functions: 416
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 1.2 3.98197096 -1668.9499551984 -1.67E+03
2 Broy./Diag. 0.20E+00 1.5 4.06426165 -1670.0148417699 -1.06E+00
3 Broy./Diag. 0.20E+00 1.5 1.67120148 -1668.4046576307 1.61E+00
4 Broy./Diag. 0.20E+00 1.5 0.28023488 -1671.2808456739 -2.88E+00
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
5 Broy./Diag. 0.20E+00 1.5 0.31394780 -1668.8129012193 2.47E+00
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
6 Broy./Diag. 0.20E+00 1.6 0.09712814 -1668.2669875474 5.46E-01
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
7 Broy./Diag. 0.20E+00 1.6 0.08620452 -1668.0079465298 2.59E-01
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
8 Broy./Diag. 0.20E+00 1.5 0.02228078 -1667.8892632542 1.19E-01
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
9 Broy./Diag. 0.20E+00 1.5 0.01056025 -1667.9227179782 -3.35E-02
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
10 Broy./Diag. 0.20E+00 1.5 0.01825620 -1668.0028289676 -8.01E-02
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
11 Broy./Diag. 0.20E+00 1.6 0.00609464 -1668.0587368777 -5.59E-02
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
12 Broy./Diag. 0.20E+00 1.5 0.00556681 -1668.0288076680 2.99E-02
*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***
13 Broy./Diag. 0.20E+00 1.5 0.00338402 -1667.9726108872 5.62E-02
14 Broy./Diag. 0.20E+00 1.6 0.00311315 -1667.9499644623 2.26E-02
15 Broy./Diag. 0.20E+00 1.6 0.00213174 -1667.9168785648 3.31E-02
16 Broy./Diag. 0.20E+00 1.5 0.00356688 -1667.9203093827 -3.43E-03
17 Broy./Diag. 0.20E+00 1.5 0.00163189 -1667.8994911882 2.08E-02
18 Broy./Diag. 0.20E+00 1.6 0.00098090 -1667.8797716833 1.97E-02
19 Broy./Diag. 0.20E+00 1.5 0.00130994 -1667.8741722245 5.60E-03
20 Broy./Diag. 0.20E+00 1.6 0.00112977 -1667.8764910013 -2.32E-03
21 Broy./Diag. 0.20E+00 1.5 0.00024160 -1667.8750076036 1.48E-03
22 Broy./Diag. 0.20E+00 1.6 0.00050937 -1667.8781775048 -3.17E-03
23 Broy./Diag. 0.20E+00 1.5 0.00041322 -1667.8849972086 -6.82E-03
24 Broy./Diag. 0.20E+00 1.5 0.00018376 -1667.8857376074 -7.40E-04
25 Broy./Diag. 0.20E+00 1.6 0.00021364 -1667.8871098832 -1.37E-03
26 Broy./Diag. 0.20E+00 1.6 0.00010793 -1667.8880162844 -9.06E-04
27 Broy./Diag. 0.20E+00 1.5 0.00015302 -1667.8890851892 -1.07E-03
28 Broy./Diag. 0.20E+00 1.6 0.00012762 -1667.8893801947 -2.95E-04
29 Broy./Diag. 0.20E+00 1.5 0.00008687 -1667.8904314437 -1.05E-03
30 Broy./Diag. 0.20E+00 1.5 0.00008968 -1667.8911040741 -6.73E-04
31 Broy./Diag. 0.20E+00 1.5 0.00005522 -1667.8918614285 -7.57E-04
32 Broy./Diag. 0.20E+00 1.5 0.00002927 -1667.8918309487 3.05E-05
33 Broy./Diag. 0.20E+00 1.5 0.00002352 -1667.8918812506 -5.03E-05
34 Broy./Diag. 0.20E+00 1.6 0.00001359 -1667.8921085244 -2.27E-04
35 Broy./Diag. 0.20E+00 1.5 0.00002049 -1667.8922046158 -9.61E-05
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