[CP2K-user] [CP2K:16599] [CP2K] change (Cu+1) 11 valence electrons to 10 valence electrons
Zac Smith
qingxinzhang6 at gmail.com
Tue Feb 15 21:55:07 UTC 2022
Dear CP2K community,
I plan to set some valence electron parameter and then run my input.file and
make my (Cu +1) 11 valence electrons becoming 10 valence electrons in blue
frame in the log_output.file_partial_screenshot.
Can you give me some suggestions or examples? Thanks.
(I attach my input,output and other database files for you to check)
Have a good day
Zac
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DBCSR| CPU Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 9
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2022-02-14 14:02:54.945
***** ** *** *** ** PROGRAM STARTED ON cpn-p28-36.compute.cbls.ccr.bu
** **** ****** PROGRAM STARTED BY qingxinz
***** ** ** ** ** PROGRAM PROCESS ID 3778
**** ** ******* ** PROGRAM STARTED IN /projects/academic/mdupuis2/qingxin/T
utorials_CP2K/3_geometry_optimization
/1_DFTB
CP2K| version string: CP2K version 9.0 (Development Version)
CP2K| source code revision number: git:36754bb
CP2K| cp2kflags: omp fftw3 parallel mpi3 scalapack spglib mkl libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Apr 22 21:44:59 EDT 2021
CP2K| Program compiled on cpn-k07-07-02.compute.cbls.ccr.buffalo.edu
CP2K| Program compiled for local
CP2K| Data directory path /util/academic/cp2k/8.1-sse/cp2k/data
CP2K| Input file name geo_opt_1.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name unit_cell.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name CuFeO2_geo_opt
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| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 9
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2650 v3 @ 2.30GHz
GLOBAL| CPUID 1000
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 131763704 131763704 131763704 131763704
MEMORY| MemFree 52212920 52212920 52212920 52212920
MEMORY| Buffers 2288 2288 2288 2288
MEMORY| Cached 75511820 75511820 75511820 75511820
MEMORY| Slab 1366708 1366708 1366708 1366708
MEMORY| SReclaimable 1195108 1195108 1195108 1195108
MEMORY| MemLikelyFree 128922136 128922136 128922136 128922136
*** 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]: 255.039653
CELL_TOP| Vector a [angstrom 2.942 0.000 0.000 |a| = 2.942497
CELL_TOP| Vector b [angstrom -1.471 2.548 0.000 |b| = 2.942497
CELL_TOP| Vector c [angstrom 0.000 0.000 34.013 |c| = 34.013000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 120.000000
CELL_TOP| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 255.039653
CELL| Vector a [angstrom]: 2.942 0.000 0.000 |a| = 2.942497
CELL| Vector b [angstrom]: -1.471 2.548 0.000 |b| = 2.942497
CELL| Vector c [angstrom]: 0.000 0.000 34.013 |c| = 34.013000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 120.000000
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 255.039653
CELL_REF| Vector a [angstrom 2.942 0.000 0.000 |a| = 2.942497
CELL_REF| Vector b [angstrom -1.471 2.548 0.000 |b| = 2.942497
CELL_REF| Vector c [angstrom 0.000 0.000 34.013 |c| = 34.013000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 120.000000
CELL_REF| Numerically orthorhombic: NO
*******************************************************************************
*******************************************************************************
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** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2021) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives SPLINE2_SMOOTH
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| Zero Damping
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 1.2170
vdW POTENTIAL| s8 Scaling Factor: 0.7220
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 16
QS| Density cutoff [a.u.]: 250.0
QS| Multi grid cutoff [a.u.]: 1) grid level 250.0
QS| 2) grid level 83.3
QS| 3) grid level 27.8
QS| 4) grid level 9.3
QS| 5) grid level 3.1
QS| 6) grid level 1.0
QS| 7) grid level 0.3
QS| 8) grid level 0.1
QS| 9) grid level 0.0
QS| 10) grid level 0.0
QS| 11) grid level 0.0
QS| 12) grid level 0.0
QS| 13) grid level 0.0
QS| 14) grid level 0.0
QS| 15) grid level 0.0
QS| 16) grid level 0.0
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 25.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-07
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-16
QS| eps_rho_gspace: 1.0E-14
QS| eps_rho_rspace: 1.0E-14
QS| eps_gvg_rspace: 1.0E-07
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-09
ATOMIC KIND INFORMATION
1. Atomic kind: Cu_up_x Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 30
Number of spherical basis functions: 25
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.804051 0.045596
2.947778 -0.139279
1.271621 0.214572
0.517174 0.085605
0.198007 -0.138200
0.061684 -0.053295
1 2 3s 5.804051 0.130403
2.947778 -0.161341
1.271621 -0.101039
0.517174 -0.345250
0.198007 0.499925
0.061684 -0.162382
1 3 3px 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3py 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3pz 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 4 4px 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4py 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4pz 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 5 4dx2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dxy 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dxz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dy2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dyz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dz2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 6 5dx2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dxy 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dxz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dy2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dyz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dz2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 7 5fx3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fx2y 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fx2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxy2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxyz 5.804051 -4.583137
2.947778 3.330483
1.271621 -2.611108
0.517174 -0.604431
0.198007 -0.070608
0.061684 0.006861
1 7 5fxz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fy3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fy2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fyz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fz3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.400
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 1.779993
Electronic configuration (s p d ...): 1 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.530000
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.431355 9.693805 -6.470165 1.935952
-6.470165 11.501774 -4.998607
1.935952 -4.998607 3.967521
1 0.561392 2.545473 -0.784636
-0.784636 0.928394
2 0.264555 -12.828614
2. Atomic kind: Cu_up_y Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 30
Number of spherical basis functions: 25
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.804051 0.045596
2.947778 -0.139279
1.271621 0.214572
0.517174 0.085605
0.198007 -0.138200
0.061684 -0.053295
1 2 3s 5.804051 0.130403
2.947778 -0.161341
1.271621 -0.101039
0.517174 -0.345250
0.198007 0.499925
0.061684 -0.162382
1 3 3px 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3py 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3pz 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 4 4px 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4py 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4pz 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 5 4dx2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dxy 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dxz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dy2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dyz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dz2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 6 5dx2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dxy 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dxz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dy2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dyz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dz2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 7 5fx3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fx2y 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fx2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxy2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxyz 5.804051 -4.583137
2.947778 3.330483
1.271621 -2.611108
0.517174 -0.604431
0.198007 -0.070608
0.061684 0.006861
1 7 5fxz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fy3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fy2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fyz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fz3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.400
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 1.779993
Electronic configuration (s p d ...): 1 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.530000
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.431355 9.693805 -6.470165 1.935952
-6.470165 11.501774 -4.998607
1.935952 -4.998607 3.967521
1 0.561392 2.545473 -0.784636
-0.784636 0.928394
2 0.264555 -12.828614
3. Atomic kind: Cu_up_z Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 30
Number of spherical basis functions: 25
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.804051 0.045596
2.947778 -0.139279
1.271621 0.214572
0.517174 0.085605
0.198007 -0.138200
0.061684 -0.053295
1 2 3s 5.804051 0.130403
2.947778 -0.161341
1.271621 -0.101039
0.517174 -0.345250
0.198007 0.499925
0.061684 -0.162382
1 3 3px 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3py 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3pz 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 4 4px 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4py 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4pz 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 5 4dx2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dxy 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dxz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dy2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dyz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dz2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 6 5dx2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dxy 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dxz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dy2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dyz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dz2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 7 5fx3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fx2y 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fx2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxy2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxyz 5.804051 -4.583137
2.947778 3.330483
1.271621 -2.611108
0.517174 -0.604431
0.198007 -0.070608
0.061684 0.006861
1 7 5fxz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fy3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fy2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fyz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fz3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.400
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 1.779993
Electronic configuration (s p d ...): 1 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.530000
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.431355 9.693805 -6.470165 1.935952
-6.470165 11.501774 -4.998607
1.935952 -4.998607 3.967521
1 0.561392 2.545473 -0.784636
-0.784636 0.928394
2 0.264555 -12.828614
4. Atomic kind: Cu_down_a Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 30
Number of spherical basis functions: 25
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.804051 0.045596
2.947778 -0.139279
1.271621 0.214572
0.517174 0.085605
0.198007 -0.138200
0.061684 -0.053295
1 2 3s 5.804051 0.130403
2.947778 -0.161341
1.271621 -0.101039
0.517174 -0.345250
0.198007 0.499925
0.061684 -0.162382
1 3 3px 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3py 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3pz 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 4 4px 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4py 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4pz 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 5 4dx2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dxy 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dxz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dy2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dyz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dz2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 6 5dx2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dxy 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dxz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dy2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dyz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dz2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 7 5fx3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fx2y 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fx2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxy2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxyz 5.804051 -4.583137
2.947778 3.330483
1.271621 -2.611108
0.517174 -0.604431
0.198007 -0.070608
0.061684 0.006861
1 7 5fxz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fy3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fy2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fyz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fz3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.400
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 1.779993
Electronic configuration (s p d ...): 1 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.530000
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.431355 9.693805 -6.470165 1.935952
-6.470165 11.501774 -4.998607
1.935952 -4.998607 3.967521
1 0.561392 2.545473 -0.784636
-0.784636 0.928394
2 0.264555 -12.828614
5. Atomic kind: Cu_down_b Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 30
Number of spherical basis functions: 25
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.804051 0.045596
2.947778 -0.139279
1.271621 0.214572
0.517174 0.085605
0.198007 -0.138200
0.061684 -0.053295
1 2 3s 5.804051 0.130403
2.947778 -0.161341
1.271621 -0.101039
0.517174 -0.345250
0.198007 0.499925
0.061684 -0.162382
1 3 3px 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3py 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3pz 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 4 4px 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4py 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4pz 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 5 4dx2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dxy 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dxz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dy2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dyz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dz2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 6 5dx2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dxy 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dxz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dy2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dyz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dz2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 7 5fx3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fx2y 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fx2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxy2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxyz 5.804051 -4.583137
2.947778 3.330483
1.271621 -2.611108
0.517174 -0.604431
0.198007 -0.070608
0.061684 0.006861
1 7 5fxz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fy3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fy2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fyz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fz3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.400
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 1.779993
Electronic configuration (s p d ...): 1 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.530000
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.431355 9.693805 -6.470165 1.935952
-6.470165 11.501774 -4.998607
1.935952 -4.998607 3.967521
1 0.561392 2.545473 -0.784636
-0.784636 0.928394
2 0.264555 -12.828614
6. Atomic kind: Cu_down_c Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 30
Number of spherical basis functions: 25
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.804051 0.045596
2.947778 -0.139279
1.271621 0.214572
0.517174 0.085605
0.198007 -0.138200
0.061684 -0.053295
1 2 3s 5.804051 0.130403
2.947778 -0.161341
1.271621 -0.101039
0.517174 -0.345250
0.198007 0.499925
0.061684 -0.162382
1 3 3px 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3py 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3pz 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 4 4px 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4py 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4pz 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 5 4dx2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dxy 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dxz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dy2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dyz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dz2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 6 5dx2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dxy 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dxz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dy2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dyz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dz2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 7 5fx3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fx2y 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fx2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxy2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxyz 5.804051 -4.583137
2.947778 3.330483
1.271621 -2.611108
0.517174 -0.604431
0.198007 -0.070608
0.061684 0.006861
1 7 5fxz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fy3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fy2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fyz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fz3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.400
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 1.779993
Electronic configuration (s p d ...): 1 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.530000
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.431355 9.693805 -6.470165 1.935952
-6.470165 11.501774 -4.998607
1.935952 -4.998607 3.967521
1 0.561392 2.545473 -0.784636
-0.784636 0.928394
2 0.264555 -12.828614
7. Atomic kind: Fe_up_x Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
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 8.424366 -0.545589
4.825220 -0.832336
2.198939 0.958990
0.891661 0.416271
0.316231 0.012631
0.103474 -0.013505
1 2 3s 8.424366 -0.106056
4.825220 -0.104587
2.198939 0.052318
0.891661 -0.169042
0.316231 0.061854
0.103474 0.122891
1 3 4s 8.424366 -0.333477
4.825220 -0.289267
2.198939 -0.125861
0.891661 -1.004000
0.316231 0.780774
0.103474 -0.187846
1 4 3px 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3py 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3pz 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 5 4px 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4py 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4pz 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 6 4dx2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dxy 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dxz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dy2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dyz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dz2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 7 5dx2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dxy 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dxz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dy2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dyz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dz2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 8 5fx3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fx2y 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fx2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxy2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxyz 8.424366 -4.419252
4.825220 2.020120
2.198939 -2.511108
0.891661 -1.864883
0.316231 -0.255438
0.103474 0.029474
1 8 5fxz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fy3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fy2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fyz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fz3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.510
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 3.858025
Electronic configuration (s p d ...): 4 6 6
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.360000 6.756789 -0.228833
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.278263 0.629506 7.913132
7.913132 -10.215810
1 0.251383 -7.932133 7.697079
7.697079 -9.107307
2 0.222856 -12.385799
8. Atomic kind: Fe_up_y Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
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 8.424366 -0.545589
4.825220 -0.832336
2.198939 0.958990
0.891661 0.416271
0.316231 0.012631
0.103474 -0.013505
1 2 3s 8.424366 -0.106056
4.825220 -0.104587
2.198939 0.052318
0.891661 -0.169042
0.316231 0.061854
0.103474 0.122891
1 3 4s 8.424366 -0.333477
4.825220 -0.289267
2.198939 -0.125861
0.891661 -1.004000
0.316231 0.780774
0.103474 -0.187846
1 4 3px 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3py 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3pz 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 5 4px 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4py 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4pz 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 6 4dx2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dxy 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dxz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dy2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dyz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dz2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 7 5dx2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dxy 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dxz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dy2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dyz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dz2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 8 5fx3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fx2y 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fx2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxy2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxyz 8.424366 -4.419252
4.825220 2.020120
2.198939 -2.511108
0.891661 -1.864883
0.316231 -0.255438
0.103474 0.029474
1 8 5fxz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fy3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fy2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fyz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fz3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.510
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 3.858025
Electronic configuration (s p d ...): 4 6 6
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.360000 6.756789 -0.228833
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.278263 0.629506 7.913132
7.913132 -10.215810
1 0.251383 -7.932133 7.697079
7.697079 -9.107307
2 0.222856 -12.385799
9. Atomic kind: Fe_up_z Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
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 8.424366 -0.545589
4.825220 -0.832336
2.198939 0.958990
0.891661 0.416271
0.316231 0.012631
0.103474 -0.013505
1 2 3s 8.424366 -0.106056
4.825220 -0.104587
2.198939 0.052318
0.891661 -0.169042
0.316231 0.061854
0.103474 0.122891
1 3 4s 8.424366 -0.333477
4.825220 -0.289267
2.198939 -0.125861
0.891661 -1.004000
0.316231 0.780774
0.103474 -0.187846
1 4 3px 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3py 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3pz 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 5 4px 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4py 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4pz 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 6 4dx2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dxy 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dxz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dy2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dyz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dz2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 7 5dx2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dxy 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dxz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dy2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dyz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dz2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 8 5fx3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fx2y 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fx2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxy2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxyz 8.424366 -4.419252
4.825220 2.020120
2.198939 -2.511108
0.891661 -1.864883
0.316231 -0.255438
0.103474 0.029474
1 8 5fxz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fy3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fy2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fyz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fz3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.510
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 3.858025
Electronic configuration (s p d ...): 4 6 6
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.360000 6.756789 -0.228833
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.278263 0.629506 7.913132
7.913132 -10.215810
1 0.251383 -7.932133 7.697079
7.697079 -9.107307
2 0.222856 -12.385799
10. Atomic kind: Fe_down_a Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
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 8.424366 -0.545589
4.825220 -0.832336
2.198939 0.958990
0.891661 0.416271
0.316231 0.012631
0.103474 -0.013505
1 2 3s 8.424366 -0.106056
4.825220 -0.104587
2.198939 0.052318
0.891661 -0.169042
0.316231 0.061854
0.103474 0.122891
1 3 4s 8.424366 -0.333477
4.825220 -0.289267
2.198939 -0.125861
0.891661 -1.004000
0.316231 0.780774
0.103474 -0.187846
1 4 3px 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3py 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3pz 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 5 4px 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4py 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4pz 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 6 4dx2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dxy 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dxz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dy2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dyz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dz2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 7 5dx2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dxy 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dxz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dy2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dyz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dz2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 8 5fx3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fx2y 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fx2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxy2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxyz 8.424366 -4.419252
4.825220 2.020120
2.198939 -2.511108
0.891661 -1.864883
0.316231 -0.255438
0.103474 0.029474
1 8 5fxz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fy3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fy2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fyz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fz3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.510
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 3.858025
Electronic configuration (s p d ...): 4 6 6
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.360000 6.756789 -0.228833
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.278263 0.629506 7.913132
7.913132 -10.215810
1 0.251383 -7.932133 7.697079
7.697079 -9.107307
2 0.222856 -12.385799
11. Atomic kind: Fe_down_b Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
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 8.424366 -0.545589
4.825220 -0.832336
2.198939 0.958990
0.891661 0.416271
0.316231 0.012631
0.103474 -0.013505
1 2 3s 8.424366 -0.106056
4.825220 -0.104587
2.198939 0.052318
0.891661 -0.169042
0.316231 0.061854
0.103474 0.122891
1 3 4s 8.424366 -0.333477
4.825220 -0.289267
2.198939 -0.125861
0.891661 -1.004000
0.316231 0.780774
0.103474 -0.187846
1 4 3px 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3py 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3pz 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 5 4px 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4py 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4pz 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 6 4dx2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dxy 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dxz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dy2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dyz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dz2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 7 5dx2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dxy 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dxz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dy2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dyz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dz2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 8 5fx3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fx2y 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fx2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxy2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxyz 8.424366 -4.419252
4.825220 2.020120
2.198939 -2.511108
0.891661 -1.864883
0.316231 -0.255438
0.103474 0.029474
1 8 5fxz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fy3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fy2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fyz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fz3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.510
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 3.858025
Electronic configuration (s p d ...): 4 6 6
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.360000 6.756789 -0.228833
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.278263 0.629506 7.913132
7.913132 -10.215810
1 0.251383 -7.932133 7.697079
7.697079 -9.107307
2 0.222856 -12.385799
12. Atomic kind: Fe_down_c Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
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 8.424366 -0.545589
4.825220 -0.832336
2.198939 0.958990
0.891661 0.416271
0.316231 0.012631
0.103474 -0.013505
1 2 3s 8.424366 -0.106056
4.825220 -0.104587
2.198939 0.052318
0.891661 -0.169042
0.316231 0.061854
0.103474 0.122891
1 3 4s 8.424366 -0.333477
4.825220 -0.289267
2.198939 -0.125861
0.891661 -1.004000
0.316231 0.780774
0.103474 -0.187846
1 4 3px 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3py 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 4 3pz 8.424366 -1.658234
4.825220 1.618912
2.198939 1.969078
0.891661 0.523780
0.316231 0.024574
0.103474 -0.000798
1 5 4px 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4py 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 5 4pz 8.424366 -0.105249
4.825220 -0.126123
2.198939 -0.349657
0.891661 -0.133470
0.316231 0.170554
0.103474 0.054381
1 6 4dx2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dxy 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dxz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dy2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 6 4dyz 8.424366 13.714895
4.825220 8.855393
2.198939 3.669632
0.891661 0.805411
0.316231 0.114066
0.103474 0.004796
1 6 4dz2 8.424366 7.918298
4.825220 5.112663
2.198939 2.118663
0.891661 0.465004
0.316231 0.065856
0.103474 0.002769
1 7 5dx2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dxy 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dxz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dy2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 7 5dyz 8.424366 -7.315513
4.825220 -3.413151
2.198939 -2.673404
0.891661 -0.071673
0.316231 0.143450
0.103474 0.038042
1 7 5dz2 8.424366 -4.223614
4.825220 -1.970584
2.198939 -1.543490
0.891661 -0.041381
0.316231 0.082821
0.103474 0.021964
1 8 5fx3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fx2y 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fx2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxy2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fxyz 8.424366 -4.419252
4.825220 2.020120
2.198939 -2.511108
0.891661 -1.864883
0.316231 -0.255438
0.103474 0.029474
1 8 5fxz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fy3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
1 8 5fy2z 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fyz2 8.424366 -2.551456
4.825220 1.166317
2.198939 -1.449789
0.891661 -1.076690
0.316231 -0.147477
0.103474 0.017017
1 8 5fz3 8.424366 -1.141046
4.825220 0.521593
2.198939 -0.648365
0.891661 -0.481511
0.316231 -0.065954
0.103474 0.007610
Atomic covalent radius [Angstrom]: 1.170
Atomic van der Waals radius [Angstrom]: 1.510
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 3.858025
Electronic configuration (s p d ...): 4 6 6
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.360000 6.756789 -0.228833
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.278263 0.629506 7.913132
7.913132 -10.215810
1 0.251383 -7.932133 7.697079
7.697079 -9.107307
2 0.222856 -12.385799
13. Atomic kind: O_up_one Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
14. Atomic kind: O_up_two Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
15. Atomic kind: O_up_three Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
16. Atomic kind: O_up_four Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
17. Atomic kind: O_up_five Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
18. Atomic kind: O_up_six Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
19. Atomic kind: O_down_one Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
20. Atomic kind: O_down_two Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
21. Atomic kind: O_down_three Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
22. Atomic kind: O_down_four Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
23. Atomic kind: O_down_five Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
24. Atomic kind: O_down_six Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 24
- Atoms: 24
- Shell sets: 24
- Shells: 150
- Primitive Cartesian functions: 132
- Cartesian basis functions: 534
- Spherical basis functions: 462
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Cu 29 0.000000 0.000000 0.000000 11.0000 63.5460
2 2 Cu 29 0.000000 0.000000 17.006500 11.0000 63.5460
3 3 Cu 29 1.471249 0.849426 5.668834 11.0000 63.5460
4 4 Cu 29 1.471249 0.849426 22.675334 11.0000 63.5460
5 5 Cu 29 0.000000 1.698852 11.337667 11.0000 63.5460
6 6 Cu 29 0.000000 1.698852 28.344168 11.0000 63.5460
7 7 Fe 26 0.000000 1.698852 2.834417 16.0000 55.8450
8 8 Fe 26 0.000000 1.698852 19.840916 16.0000 55.8450
9 9 Fe 26 0.000000 0.000000 8.503250 16.0000 55.8450
10 10 Fe 26 0.000000 0.000000 25.509750 16.0000 55.8450
11 11 Fe 26 1.471249 0.849426 14.172083 16.0000 55.8450
12 12 Fe 26 1.471249 0.849426 31.178582 16.0000 55.8450
13 13 O 8 0.000000 0.000000 1.854862 6.0000 15.9994
14 14 O 8 0.000000 0.000000 18.861362 6.0000 15.9994
15 15 O 8 1.471249 0.849426 7.523696 6.0000 15.9994
16 16 O 8 1.471249 0.849426 24.530196 6.0000 15.9994
17 17 O 8 0.000000 1.698852 13.192529 6.0000 15.9994
18 18 O 8 0.000000 1.698852 30.199028 6.0000 15.9994
19 19 O 8 1.471249 0.849426 3.813971 6.0000 15.9994
20 20 O 8 1.471249 0.849426 20.820471 6.0000 15.9994
21 21 O 8 0.000000 1.698852 9.482805 6.0000 15.9994
22 22 O 8 0.000000 1.698852 26.489305 6.0000 15.9994
23 23 O 8 0.000000 0.000000 15.151638 6.0000 15.9994
24 24 O 8 0.000000 0.000000 32.158137 6.0000 15.9994
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 128
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 3.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 150 150
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -20 19 Points: 40
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -240 239 Points: 480
PW_GRID| Volume element (a.u.^3) 0.2241E-02 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 85333.3 85360 85320
PW_GRID| G-Rays 2133.3 2134 2133
PW_GRID| Real Space Points 85333.3 96000 76800
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -135 134 Points: 270
PW_GRID| Volume element (a.u.^3) 0.1107E-01 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 17280.0 17352 17208
PW_GRID| G-Rays 720.0 723 717
PW_GRID| Real Space Points 17280.0 19440 12960
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -7 7 Points: 15
PW_GRID| Bounds 2 -7 7 Points: 15
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.4781E-01 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4000.0 4020 3930
PW_GRID| G-Rays 266.7 268 262
PW_GRID| Real Space Points 4000.0 4800 2400
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -4 3 Points: 8
PW_GRID| Bounds 2 -4 3 Points: 8
PW_GRID| Bounds 3 -45 44 Points: 90
PW_GRID| Volume element (a.u.^3) 0.2988 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 640.0 688 608
PW_GRID| G-Rays 80.0 86 76
PW_GRID| Real Space Points 640.0 720 0
PW_GRID| Information for grid number 5
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -3 2 Points: 6
PW_GRID| Bounds 2 -3 2 Points: 6
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.8853 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 216.0 264 192
PW_GRID| G-Rays 36.0 44 32
PW_GRID| Real Space Points 216.0 324 0
PW_GRID| Information for grid number 6
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 1.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -2 1 Points: 4
PW_GRID| Bounds 2 -2 1 Points: 4
PW_GRID| Bounds 3 -15 14 Points: 30
PW_GRID| Volume element (a.u.^3) 3.586 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 53.3 72 40
PW_GRID| G-Rays 13.3 18 10
PW_GRID| Real Space Points 53.3 120 0
PW_GRID| Information for grid number 7
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -9 8 Points: 18
PW_GRID| Volume element (a.u.^3) 23.90 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 8.0 14 2
PW_GRID| G-Rays 4.0 7 1
PW_GRID| Real Space Points 8.0 36 0
PW_GRID| Information for grid number 8
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -4 4 Points: 9
PW_GRID| Volume element (a.u.^3) 47.81 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4.0 10 0
PW_GRID| G-Rays 2.0 5 0
PW_GRID| Real Space Points 4.0 18 0
PW_GRID| Information for grid number 9
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -3 2 Points: 6
PW_GRID| Volume element (a.u.^3) 71.71 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2.7 6 0
PW_GRID| G-Rays 1.3 3 0
PW_GRID| Real Space Points 2.7 12 0
PW_GRID| Information for grid number 10
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -2 1 Points: 4
PW_GRID| Volume element (a.u.^3) 107.6 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1.8 4 0
PW_GRID| G-Rays 0.9 2 0
PW_GRID| Real Space Points 1.8 8 0
PW_GRID| Information for grid number 11
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -1 0 Points: 2
PW_GRID| Volume element (a.u.^3) 215.1 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.9 2 0
PW_GRID| G-Rays 0.4 1 0
PW_GRID| Real Space Points 0.9 4 0
PW_GRID| Information for grid number 12
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -1 0 Points: 2
PW_GRID| Volume element (a.u.^3) 215.1 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.9 2 0
PW_GRID| G-Rays 0.4 1 0
PW_GRID| Real Space Points 0.9 4 0
PW_GRID| Information for grid number 13
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -1 0 Points: 2
PW_GRID| Volume element (a.u.^3) 215.1 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.9 2 0
PW_GRID| G-Rays 0.4 1 0
PW_GRID| Real Space Points 0.9 4 0
PW_GRID| Information for grid number 14
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -1 0 Points: 2
PW_GRID| Volume element (a.u.^3) 215.1 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.9 2 0
PW_GRID| G-Rays 0.4 1 0
PW_GRID| Real Space Points 0.9 4 0
PW_GRID| Information for grid number 15
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -1 0 Points: 2
PW_GRID| Volume element (a.u.^3) 215.1 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.9 2 0
PW_GRID| G-Rays 0.4 1 0
PW_GRID| Real Space Points 0.9 4 0
PW_GRID| Information for grid number 16
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -1 0 Points: 2
PW_GRID| Bounds 2 -1 0 Points: 2
PW_GRID| Bounds 3 -1 0 Points: 2
PW_GRID| Volume element (a.u.^3) 215.1 Volume (a.u.^3) 1721.0929
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 0.9 2 0
PW_GRID| G-Rays 0.4 1 0
PW_GRID| Real Space Points 0.9 4 0
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -20 19 Points: 40
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -240 239 Points: 480
RS_GRID| Real space distribution over 9 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 53
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 159.3 160 159
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -135 134 Points: 270
RS_GRID| Real space distribution over 9 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 44
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 118.0 118 118
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -7 7 Points: 15
RS_GRID| Bounds 2 -7 7 Points: 15
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -4 3 Points: 8
RS_GRID| Bounds 2 -4 3 Points: 8
RS_GRID| Bounds 3 -45 44 Points: 90
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -3 2 Points: 6
RS_GRID| Bounds 2 -3 2 Points: 6
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 6
RS_GRID| Bounds 1 -2 1 Points: 4
RS_GRID| Bounds 2 -2 1 Points: 4
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 7
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
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 8
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -4 4 Points: 9
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 9
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -3 2 Points: 6
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 10
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -2 1 Points: 4
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 11
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -1 0 Points: 2
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 12
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -1 0 Points: 2
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 13
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -1 0 Points: 2
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 14
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -1 0 Points: 2
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 15
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -1 0 Points: 2
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 16
RS_GRID| Bounds 1 -1 0 Points: 2
RS_GRID| Bounds 2 -1 0 Points: 2
RS_GRID| Bounds 3 -1 0 Points: 2
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:309 :: User requested to restart the ***
*** wavefunction from the file named: CuFeO2_geo_opt-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: Cu_up_x
Electronic structure
Total number of core electrons 18.00
Total number of valence electrons 11.00
Total number of electrons 29.00
Multiplicity singlet
Alpha Electrons
S [ 1.00 1.00 1.00] 0.51
P [ 3.00 3.00]
D 5.00
Beta Electrons
S [ 1.00 1.00 1.00] 0.49
P [ 3.00 3.00]
D 5.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 9.98879 -20.846506096180
2 1.34877 -47.028708523326
3 0.575397 -47.655385439300
4 0.626200 -47.652699387811
5 0.636685 -47.650772219565
6 0.641587 -47.649977783802
7 0.570408 -47.660685263435
8 0.124562 -47.689446122929
9 0.207060E-01 -47.690597089516
10 0.105778E-01 -47.690618494073
11 0.740592E-02 -47.690622111231
12 0.247534E-02 -47.690624936508
13 0.791792E-03 -47.690625231022
14 0.755979E-03 -47.690625264764
15 0.714213E-03 -47.690625295730
16 0.702792E-03 -47.690625308649
17 0.100353E-02 -47.690625296699
18 0.842806E-03 -47.690625319122
19 0.829475E-03 -47.690625320482
20 0.630082E-03 -47.690625337751
21 0.422167E-03 -47.690625360870
22 0.552995E-03 -47.690625358937
23 0.502033E-03 -47.690625361164
24 0.501293E-03 -47.690625361294
25 0.492362E-03 -47.690625361860
26 0.336268E-03 -47.690625369459
27 0.270896E-03 -47.690625376271
28 0.289169E-03 -47.690625376016
29 0.286334E-03 -47.690625376068
30 0.285299E-03 -47.690625376093
31 0.284701E-03 -47.690625376111
32 0.295382E-03 -47.690625377315
33 0.158167E-03 -47.690625380887
34 0.158824E-03 -47.690625380873
35 0.159073E-03 -47.690625380868
36 0.159358E-03 -47.690625380862
37 0.160845E-03 -47.690625380832
38 0.167719E-03 -47.690625381173
39 0.881866E-04 -47.690625382352
40 0.882363E-04 -47.690625382352
41 0.882516E-04 -47.690625382353
42 0.881966E-04 -47.690625382354
43 0.874458E-04 -47.690625382362
44 0.921504E-04 -47.690625382463
45 0.495230E-04 -47.690625382810
46 0.495096E-04 -47.690625382810
47 0.495069E-04 -47.690625382810
48 0.495417E-04 -47.690625382810
49 0.502002E-04 -47.690625382806
50 0.522934E-04 -47.690625382839
No convergence within maximum number of iterations
Energy components [Hartree] Total Energy :: -47.690625382839
Band Energy :: -1.733842972391
Kinetic Energy :: 70.782002222378
Potential Energy :: -118.472627605217
Virial (-V/T) :: 1.673767679431
Core Energy :: -88.493674595149
XC Energy :: -7.514073868594
Coulomb Energy :: 48.317123080904
Total Pseudopotential Energy :: -159.367433435585
Local Pseudopotential Energy :: -110.592739970697
Nonlocal Pseudopotential Energy :: -48.774693464888
Confinement :: 0.917566180575
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 0.507 -0.138419 -3.766582
1 beta 0 0.493 -0.137990 -3.754887
1 alpha 2 5.000 -0.159603 -4.343008
1 beta 2 5.000 -0.159525 -4.340883
Total Electron Density at R=0: 0.000061
Guess for atomic kind: Cu_up_y
Electronic structure
Total number of core electrons 18.00
Total number of valence electrons 11.00
Total number of electrons 29.00
Multiplicity singlet
Alpha Electrons
S [ 1.00 1.00 1.00] 0.51
P [ 3.00 3.00]
D 5.00
Beta Electrons
S [ 1.00 1.00 1.00] 0.49
P [ 3.00 3.00]
D 5.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 9.98879 -20.846506096180
2 1.34877 -47.028708523326
3 0.575397 -47.655385439300
4 0.626200 -47.652699387811
5 0.636685 -47.650772219565
6 0.641587 -47.649977783802
7 0.570408 -47.660685263435
8 0.124562 -47.689446122929
9 0.207060E-01 -47.690597089516
10 0.105778E-01 -47.690618494073
11 0.740592E-02 -47.690622111231
12 0.247534E-02 -47.690624936508
13 0.791792E-03 -47.690625231022
14 0.755979E-03 -47.690625264764
15 0.714213E-03 -47.690625295730
16 0.702792E-03 -47.690625308649
17 0.100353E-02 -47.690625296699
18 0.842806E-03 -47.690625319122
19 0.829475E-03 -47.690625320482
20 0.630082E-03 -47.690625337751
21 0.422167E-03 -47.690625360870
22 0.552995E-03 -47.690625358937
23 0.502033E-03 -47.690625361164
24 0.501293E-03 -47.690625361294
25 0.492362E-03 -47.690625361860
26 0.336268E-03 -47.690625369459
27 0.270896E-03 -47.690625376271
28 0.289169E-03 -47.690625376016
29 0.286334E-03 -47.690625376068
30 0.285299E-03 -47.690625376093
31 0.284701E-03 -47.690625376111
32 0.295382E-03 -47.690625377315
33 0.158167E-03 -47.690625380887
34 0.158824E-03 -47.690625380873
35 0.159073E-03 -47.690625380868
36 0.159358E-03 -47.690625380862
37 0.160845E-03 -47.690625380832
38 0.167719E-03 -47.690625381173
39 0.881866E-04 -47.690625382352
40 0.882363E-04 -47.690625382352
41 0.882516E-04 -47.690625382353
42 0.881966E-04 -47.690625382354
43 0.874458E-04 -47.690625382362
44 0.921504E-04 -47.690625382463
45 0.495230E-04 -47.690625382810
46 0.495096E-04 -47.690625382810
47 0.495069E-04 -47.690625382810
48 0.495417E-04 -47.690625382810
49 0.502002E-04 -47.690625382806
50 0.522934E-04 -47.690625382839
No convergence within maximum number of iterations
Energy components [Hartree] Total Energy :: -47.690625382839
Band Energy :: -1.733842972391
Kinetic Energy :: 70.782002222378
Potential Energy :: -118.472627605217
Virial (-V/T) :: 1.673767679431
Core Energy :: -88.493674595149
XC Energy :: -7.514073868594
Coulomb Energy :: 48.317123080904
Total Pseudopotential Energy :: -159.367433435585
Local Pseudopotential Energy :: -110.592739970697
Nonlocal Pseudopotential Energy :: -48.774693464888
Confinement :: 0.917566180575
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 0.507 -0.138419 -3.766582
1 beta 0 0.493 -0.137990 -3.754887
1 alpha 2 5.000 -0.159603 -4.343008
1 beta 2 5.000 -0.159525 -4.340883
Total Electron Density at R=0: 0.000061
Guess for atomic kind: Cu_up_z
Electronic structure
Total number of core electrons 18.00
Total number of valence electrons 11.00
Total number of electrons 29.00
Multiplicity singlet
Alpha Electrons
S [ 1.00 1.00 1.00] 0.51
P [ 3.00 3.00]
D 5.00
Beta Electrons
S [ 1.00 1.00 1.00] 0.49
P [ 3.00 3.00]
D 5.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 9.98879 -20.846506096180
2 1.34877 -47.028708523326
3 0.575397 -47.655385439300
4 0.626200 -47.652699387811
5 0.636685 -47.650772219565
6 0.641587 -47.649977783802
7 0.570408 -47.660685263435
8 0.124562 -47.689446122929
9 0.207060E-01 -47.690597089516
10 0.105778E-01 -47.690618494073
11 0.740592E-02 -47.690622111231
12 0.247534E-02 -47.690624936508
13 0.791792E-03 -47.690625231022
14 0.755979E-03 -47.690625264764
15 0.714213E-03 -47.690625295730
16 0.702792E-03 -47.690625308649
17 0.100353E-02 -47.690625296699
18 0.842806E-03 -47.690625319122
19 0.829475E-03 -47.690625320482
20 0.630082E-03 -47.690625337751
21 0.422167E-03 -47.690625360870
22 0.552995E-03 -47.690625358937
23 0.502033E-03 -47.690625361164
24 0.501293E-03 -47.690625361294
25 0.492362E-03 -47.690625361860
26 0.336268E-03 -47.690625369459
27 0.270896E-03 -47.690625376271
28 0.289169E-03 -47.690625376016
29 0.286334E-03 -47.690625376068
30 0.285299E-03 -47.690625376093
31 0.284701E-03 -47.690625376111
32 0.295382E-03 -47.690625377315
33 0.158167E-03 -47.690625380887
34 0.158824E-03 -47.690625380873
35 0.159073E-03 -47.690625380868
36 0.159358E-03 -47.690625380862
37 0.160845E-03 -47.690625380832
38 0.167719E-03 -47.690625381173
39 0.881866E-04 -47.690625382352
40 0.882363E-04 -47.690625382352
41 0.882516E-04 -47.690625382353
42 0.881966E-04 -47.690625382354
43 0.874458E-04 -47.690625382362
44 0.921504E-04 -47.690625382463
45 0.495230E-04 -47.690625382810
46 0.495096E-04 -47.690625382810
47 0.495069E-04 -47.690625382810
48 0.495417E-04 -47.690625382810
49 0.502002E-04 -47.690625382806
50 0.522934E-04 -47.690625382839
No convergence within maximum number of iterations
Energy components [Hartree] Total Energy :: -47.690625382839
Band Energy :: -1.733842972391
Kinetic Energy :: 70.782002222378
Potential Energy :: -118.472627605217
Virial (-V/T) :: 1.673767679431
Core Energy :: -88.493674595149
XC Energy :: -7.514073868594
Coulomb Energy :: 48.317123080904
Total Pseudopotential Energy :: -159.367433435585
Local Pseudopotential Energy :: -110.592739970697
Nonlocal Pseudopotential Energy :: -48.774693464888
Confinement :: 0.917566180575
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 0.507 -0.138419 -3.766582
1 beta 0 0.493 -0.137990 -3.754887
1 alpha 2 5.000 -0.159603 -4.343008
1 beta 2 5.000 -0.159525 -4.340883
Total Electron Density at R=0: 0.000061
Guess for atomic kind: Cu_down_a
Electronic structure
Total number of core electrons 18.00
Total number of valence electrons 11.00
Total number of electrons 29.00
Multiplicity singlet
Alpha Electrons
S [ 1.00 1.00 1.00] 0.49
P [ 3.00 3.00]
D 5.00
Beta Electrons
S [ 1.00 1.00 1.00] 0.51
P [ 3.00 3.00]
D 5.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 9.98879 -20.846506096180
2 1.34877 -47.028708523326
3 0.575397 -47.655385439300
4 0.626200 -47.652699387811
5 0.636685 -47.650772219565
6 0.641587 -47.649977783802
7 0.570408 -47.660685263435
8 0.124562 -47.689446122929
9 0.207060E-01 -47.690597089516
10 0.105778E-01 -47.690618494073
11 0.740592E-02 -47.690622111231
12 0.247534E-02 -47.690624936508
13 0.791792E-03 -47.690625231022
14 0.755979E-03 -47.690625264764
15 0.714213E-03 -47.690625295730
16 0.702792E-03 -47.690625308649
17 0.100353E-02 -47.690625296699
18 0.842806E-03 -47.690625319122
19 0.829475E-03 -47.690625320482
20 0.630082E-03 -47.690625337751
21 0.422167E-03 -47.690625360870
22 0.552995E-03 -47.690625358937
23 0.502033E-03 -47.690625361164
24 0.501293E-03 -47.690625361294
25 0.492362E-03 -47.690625361860
26 0.336268E-03 -47.690625369459
27 0.270896E-03 -47.690625376271
28 0.289169E-03 -47.690625376016
29 0.286334E-03 -47.690625376068
30 0.285299E-03 -47.690625376093
31 0.284701E-03 -47.690625376111
32 0.295382E-03 -47.690625377315
33 0.158167E-03 -47.690625380887
34 0.158824E-03 -47.690625380873
35 0.159073E-03 -47.690625380868
36 0.159358E-03 -47.690625380862
37 0.160845E-03 -47.690625380832
38 0.167719E-03 -47.690625381173
39 0.881866E-04 -47.690625382352
40 0.882363E-04 -47.690625382352
41 0.882516E-04 -47.690625382353
42 0.881966E-04 -47.690625382354
43 0.874458E-04 -47.690625382362
44 0.921504E-04 -47.690625382463
45 0.495230E-04 -47.690625382810
46 0.495096E-04 -47.690625382810
47 0.495069E-04 -47.690625382810
48 0.495417E-04 -47.690625382810
49 0.502002E-04 -47.690625382806
50 0.522934E-04 -47.690625382839
No convergence within maximum number of iterations
Energy components [Hartree] Total Energy :: -47.690625382839
Band Energy :: -1.733842972391
Kinetic Energy :: 70.782002222378
Potential Energy :: -118.472627605217
Virial (-V/T) :: 1.673767679431
Core Energy :: -88.493674595149
XC Energy :: -7.514073868594
Coulomb Energy :: 48.317123080904
Total Pseudopotential Energy :: -159.367433435585
Local Pseudopotential Energy :: -110.592739970697
Nonlocal Pseudopotential Energy :: -48.774693464888
Confinement :: 0.917566180575
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 0.493 -0.137990 -3.754887
1 beta 0 0.507 -0.138419 -3.766582
1 alpha 2 5.000 -0.159525 -4.340883
1 beta 2 5.000 -0.159603 -4.343008
Total Electron Density at R=0: 0.000061
Guess for atomic kind: Cu_down_b
Electronic structure
Total number of core electrons 18.00
Total number of valence electrons 11.00
Total number of electrons 29.00
Multiplicity singlet
Alpha Electrons
S [ 1.00 1.00 1.00] 0.49
P [ 3.00 3.00]
D 5.00
Beta Electrons
S [ 1.00 1.00 1.00] 0.51
P [ 3.00 3.00]
D 5.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 9.98879 -20.846506096180
2 1.34877 -47.028708523326
3 0.575397 -47.655385439300
4 0.626200 -47.652699387811
5 0.636685 -47.650772219565
6 0.641587 -47.649977783802
7 0.570408 -47.660685263435
8 0.124562 -47.689446122929
9 0.207060E-01 -47.690597089516
10 0.105778E-01 -47.690618494073
11 0.740592E-02 -47.690622111231
12 0.247534E-02 -47.690624936508
13 0.791792E-03 -47.690625231022
14 0.755979E-03 -47.690625264764
15 0.714213E-03 -47.690625295730
16 0.702792E-03 -47.690625308649
17 0.100353E-02 -47.690625296699
18 0.842806E-03 -47.690625319122
19 0.829475E-03 -47.690625320482
20 0.630082E-03 -47.690625337751
21 0.422167E-03 -47.690625360870
22 0.552995E-03 -47.690625358937
23 0.502033E-03 -47.690625361164
24 0.501293E-03 -47.690625361294
25 0.492362E-03 -47.690625361860
26 0.336268E-03 -47.690625369459
27 0.270896E-03 -47.690625376271
28 0.289169E-03 -47.690625376016
29 0.286334E-03 -47.690625376068
30 0.285299E-03 -47.690625376093
31 0.284701E-03 -47.690625376111
32 0.295382E-03 -47.690625377315
33 0.158167E-03 -47.690625380887
34 0.158824E-03 -47.690625380873
35 0.159073E-03 -47.690625380868
36 0.159358E-03 -47.690625380862
37 0.160845E-03 -47.690625380832
38 0.167719E-03 -47.690625381173
39 0.881866E-04 -47.690625382352
40 0.882363E-04 -47.690625382352
41 0.882516E-04 -47.690625382353
42 0.881966E-04 -47.690625382354
43 0.874458E-04 -47.690625382362
44 0.921504E-04 -47.690625382463
45 0.495230E-04 -47.690625382810
46 0.495096E-04 -47.690625382810
47 0.495069E-04 -47.690625382810
48 0.495417E-04 -47.690625382810
49 0.502002E-04 -47.690625382806
50 0.522934E-04 -47.690625382839
No convergence within maximum number of iterations
Energy components [Hartree] Total Energy :: -47.690625382839
Band Energy :: -1.733842972391
Kinetic Energy :: 70.782002222378
Potential Energy :: -118.472627605217
Virial (-V/T) :: 1.673767679431
Core Energy :: -88.493674595149
XC Energy :: -7.514073868594
Coulomb Energy :: 48.317123080904
Total Pseudopotential Energy :: -159.367433435585
Local Pseudopotential Energy :: -110.592739970697
Nonlocal Pseudopotential Energy :: -48.774693464888
Confinement :: 0.917566180575
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 0.493 -0.137990 -3.754887
1 beta 0 0.507 -0.138419 -3.766582
1 alpha 2 5.000 -0.159525 -4.340883
1 beta 2 5.000 -0.159603 -4.343008
Total Electron Density at R=0: 0.000061
Guess for atomic kind: Cu_down_c
Electronic structure
Total number of core electrons 18.00
Total number of valence electrons 11.00
Total number of electrons 29.00
Multiplicity singlet
Alpha Electrons
S [ 1.00 1.00 1.00] 0.49
P [ 3.00 3.00]
D 5.00
Beta Electrons
S [ 1.00 1.00 1.00] 0.51
P [ 3.00 3.00]
D 5.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 9.98879 -20.846506096180
2 1.34877 -47.028708523326
3 0.575397 -47.655385439300
4 0.626200 -47.652699387811
5 0.636685 -47.650772219565
6 0.641587 -47.649977783802
7 0.570408 -47.660685263435
8 0.124562 -47.689446122929
9 0.207060E-01 -47.690597089516
10 0.105778E-01 -47.690618494073
11 0.740592E-02 -47.690622111231
12 0.247534E-02 -47.690624936508
13 0.791792E-03 -47.690625231022
14 0.755979E-03 -47.690625264764
15 0.714213E-03 -47.690625295730
16 0.702792E-03 -47.690625308649
17 0.100353E-02 -47.690625296699
18 0.842806E-03 -47.690625319122
19 0.829475E-03 -47.690625320482
20 0.630082E-03 -47.690625337751
21 0.422167E-03 -47.690625360870
22 0.552995E-03 -47.690625358937
23 0.502033E-03 -47.690625361164
24 0.501293E-03 -47.690625361294
25 0.492362E-03 -47.690625361860
26 0.336268E-03 -47.690625369459
27 0.270896E-03 -47.690625376271
28 0.289169E-03 -47.690625376016
29 0.286334E-03 -47.690625376068
30 0.285299E-03 -47.690625376093
31 0.284701E-03 -47.690625376111
32 0.295382E-03 -47.690625377315
33 0.158167E-03 -47.690625380887
34 0.158824E-03 -47.690625380873
35 0.159073E-03 -47.690625380868
36 0.159358E-03 -47.690625380862
37 0.160845E-03 -47.690625380832
38 0.167719E-03 -47.690625381173
39 0.881866E-04 -47.690625382352
40 0.882363E-04 -47.690625382352
41 0.882516E-04 -47.690625382353
42 0.881966E-04 -47.690625382354
43 0.874458E-04 -47.690625382362
44 0.921504E-04 -47.690625382463
45 0.495230E-04 -47.690625382810
46 0.495096E-04 -47.690625382810
47 0.495069E-04 -47.690625382810
48 0.495417E-04 -47.690625382810
49 0.502002E-04 -47.690625382806
50 0.522934E-04 -47.690625382839
No convergence within maximum number of iterations
Energy components [Hartree] Total Energy :: -47.690625382839
Band Energy :: -1.733842972391
Kinetic Energy :: 70.782002222378
Potential Energy :: -118.472627605217
Virial (-V/T) :: 1.673767679431
Core Energy :: -88.493674595149
XC Energy :: -7.514073868594
Coulomb Energy :: 48.317123080904
Total Pseudopotential Energy :: -159.367433435585
Local Pseudopotential Energy :: -110.592739970697
Nonlocal Pseudopotential Energy :: -48.774693464888
Confinement :: 0.917566180575
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 0.493 -0.137990 -3.754887
1 beta 0 0.507 -0.138419 -3.766582
1 alpha 2 5.000 -0.159525 -4.340883
1 beta 2 5.000 -0.159603 -4.343008
Total Electron Density at R=0: 0.000061
Guess for atomic kind: Fe_up_x
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 16.00
Total number of electrons 26.00
Multiplicity quintet
Alpha Electrons
S [ 1.00 1.00] 1.00 1.00
P [ 3.00] 3.00
D 5.00
Beta Electrons
S [ 1.00 1.00] 1.00 1.00
P [ 3.00] 3.00
D 0.85
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.68859 -120.316732122933
2 12.2283 -116.547134814515
3 2.06648 -122.815126434521
4 0.424167 -122.944648703787
5 0.147918 -122.954727265385
6 0.160774 -122.954273216450
7 0.124330 -122.955845171776
8 0.121499 -122.956015130630
9 0.161544 -122.954418927441
10 0.306189 -122.945483165637
11 0.119084 -122.958155818141
12 0.108904 -122.958206066915
13 0.107482 -122.958221435797
14 0.113793 -122.958167991626
15 0.152026 -122.957753443788
16 0.684223E-01 -122.958504655003
17 0.219217E-01 -122.958697794862
18 0.217032E-01 -122.958698724072
19 0.216257E-01 -122.958699288015
20 0.217023E-01 -122.958698839624
21 0.217745E-01 -122.958698369316
22 0.116002E-01 -122.958766161174
23 0.159006E-01 -122.958771309878
24 0.158739E-01 -122.958771333814
25 0.158559E-01 -122.958771353915
26 0.158524E-01 -122.958771360175
27 0.158056E-01 -122.958771423415
28 0.289115E-02 -122.958781795815
29 0.315146E-02 -122.958781863166
30 0.315164E-02 -122.958781862673
31 0.315072E-02 -122.958781863448
32 0.315003E-02 -122.958781864078
33 0.311708E-02 -122.958781896014
34 0.228880E-02 -122.958783397776
35 0.230973E-02 -122.958783397762
36 0.230989E-02 -122.958783397718
37 0.230999E-02 -122.958783397694
38 0.231020E-02 -122.958783397649
39 0.206162E-02 -122.958783442660
40 0.458740E-03 -122.958783621228
41 0.458834E-03 -122.958783621223
42 0.458888E-03 -122.958783621220
43 0.458914E-03 -122.958783621216
44 0.458846E-03 -122.958783621207
45 0.435731E-03 -122.958783650982
46 0.337032E-03 -122.958783653795
47 0.337054E-03 -122.958783653798
48 0.336996E-03 -122.958783653802
49 0.336887E-03 -122.958783653806
50 0.341323E-03 -122.958783653683
No convergence within maximum number of iterations
Energy components [Hartree] Total Energy :: -122.958783653683
Band Energy :: -22.753772115760
Kinetic Energy :: 66.774279908768
Potential Energy :: -189.733063562451
Virial (-V/T) :: 2.841409354345
Core Energy :: -214.453359444463
XC Energy :: -12.735888467516
Coulomb Energy :: 104.230464258296
Total Pseudopotential Energy :: -281.329766012938
Local Pseudopotential Energy :: -258.372860204779
Nonlocal Pseudopotential Energy :: -22.956905808159
Confinement :: 1.021266597077
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -3.630930 -98.802617
2 alpha 0 1.000 -0.213157 -5.800308
1 beta 0 1.000 -3.447119 -93.800889
2 beta 0 1.000 -0.179653 -4.888620
1 alpha 1 3.000 -2.296804 -62.499211
1 beta 1 3.000 -2.118697 -57.652688
1 alpha 2 5.000 -0.369855 -10.064263
1 beta 2 0.852 -0.219770 -5.980250
Total Electron Density at R=0: 0.010459
Guess for atomic kind: Fe_up_y
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 16.00
Total number of electrons 26.00
Multiplicity quintet
Alpha Electrons
S [ 1.00 1.00] 1.00 1.00
P [ 3.00] 3.00
D 5.00
Beta Electrons
S [ 1.00 1.00] 1.00 1.00
P [ 3.00] 3.00
D 0.85
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.68859 -120.316732122933
2 12.2283 -116.547134814515
3 2.06648 -122.815126434521
4 0.424167 -122.944648703787
5 0.147918 -122.954727265385
6 0.160774 -122.954273216450
7 0.124330 -122.955845171776
8 0.121499 -122.956015130630
9 0.161544 -122.954418927441
10 0.306189 -122.945483165637
11 0.119084 -122.958155818141
12 0.108904 -122.958206066915
13 0.107482 -122.958221435797
14 0.113793 -122.958167991626
15 0.152026 -122.957753443788
16 0.684223E-01 -122.958504655003
17 0.219217E-01 -122.958697794862
18 0.217032E-01 -122.958698724072
19 0.216257E-01 -122.958699288015
20 0.217023E-01 -122.958698839624
21 0.217745E-01 -122.958698369316
22 0.116002E-01 -122.958766161174
23 0.159006E-01 -122.958771309878
24 0.158739E-01 -122.958771333814
25 0.158559E-01 -122.958771353915
26 0.158524E-01 -122.958771360175
27 0.158056E-01 -122.958771423415
28 0.289115E-02 -122.958781795815
29 0.315146E-02 -122.958781863166
30 0.315164E-02 -122.958781862673
31 0.315072E-02 -122.958781863448
32 0.315003E-02 -122.958781864078
33 0.311708E-02 -122.958781896014
34 0.228880E-02 -122.958783397776
35 0.230973E-02 -122.958783397762
36 0.230989E-02 -122.958783397718
37 0.230999E-02 -122.958783397694
38 0.231020E-02 -122.958783397649
39 0.206162E-02 -122.958783442660
40 0.458740E-03 -122.958783621228
41 0.458834E-03 -122.958783621223
42 0.458888E-03 -122.958783621220
43 0.458914E-03 -122.958783621216
44 0.458846E-03 -122.958783621207
45 0.435731E-03 -122.958783650982
46 0.337032E-03 -122.958783653795
47 0.337054E-03 -122.958783653798
48 0.336996E-03 -122.958783653802
49 0.336887E-03 -122.958783653806
50 0.341323E-03 -122.958783653683
No convergence within maximum number of iterations
Energy components [Hartree] Total Energy :: -122.958783653683
Band Energy :: -22.753772115760
Kinetic Energy :: 66.774279908768
Potential Energy :: -189.733063562451
Virial (-V/T) :: 2.841409354345
Core Energy :: -214.453359444463
XC Energy :: -12.735888467516
Coulomb Energy :: 104.230464258296
Total Pseudopotential Energy :: -281.329766012938
Local Pseudopotential Energy :: -258.372860204779
Nonlocal Pseudopotential Energy :: -22.956905808159
Confinement :: 1.021266597077
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -3.630930 -98.802617
2 alpha 0 1.000 -0.213157 -5.800308
1 beta 0 1.000 -3.447119 -93.800889
2 beta 0 1.000 -0.179653 -4.888620
1 alpha 1 3.000 -2.296804 -62.499211
1 beta 1 3.000 -2.118697 -57.652688
1 alpha 2 5.000 -0.369855 -10.064263
1 beta 2 0.852 -0.219770 -5.980250
Total Electron Density at R=0: 0.010459
Guess for atomic kind: Fe_up_z
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 16.00
Total number of electrons 26.00
Multiplicity quintet
Alpha Electrons
S [ 1.00 1.00] 1.00 1.00
P [ 3.00] 3.00
D 5.00
Beta Electrons
S [ 1.00 1.00] 1.00 1.00
P [ 3.00] 3.00
D 0.85
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.68859 -120.316732122933
2 12.2283 -116.547134814515
3 2.06648 -122.815126434521
4 0.424167 -122.944648703787
5 0.147918 -122.954727265385
6 0.160774 -122.954273216450
7 0.124330 -122.955845171776
8 0.121499 -122.956015130630
9 0.161544 -122.954418927441
10 0.306189 -122.945483165637
11 0.119084 -122.958155818141
12 0.108904 -122.958206066915
13 0.107482 -122.958221435797
14 0.113793 -122.958167991626
15 0.152026 -122.957753443788
16 0.684223E-01 -122.958504655003
17 0.219217E-01 -122.958697794862
18 0.217032E-01 -122.958698724072
19 0.216257E-01 -122.958699288015
20 0.217023E-01 -122.958698839624
21 0.217745E-01 -122.958698369316
22 0.116002E-01 -122.958766161174
23 0.159006E-01 -122.958771309878
24 0.158739E-01 -122.958771333814
25 0.158559E-01 -122.958771353915
26 0.158524E-01 -122.958771360175
27 0.158056E-01 -122.958771423415
28 0.289115E-02 -122.958781795815
29 0.315146E-02 -122.958781863166
30 0.315164E-02 -122.958781862673
31 0.315072E-02 -122.958781863448
32 0.315003E-02 -122.958781864078
33 0.311708E-02 -122.958781896014
34 0.228880E-02 -122.958783397776
35 0.230973E-02 -122.958783397762
36 0.230989E-02 -122.958783397718
37 0.230999E-02 -122.958783397694
38 0.231020E-02 -122.958783397649
39 0.206162E-02 -122.958783442660
40 0.458740E-03 -122.958783621228
41 0.458834E-03 -122.958783621223
42 0.458888E-03 -122.958783621220
43 0.458914E-03 -122.958783621216
44 0.458846E-03 -122.958783621207
45 0.435731E-03 -122.958783650982
46 0.337032E-03 -122.958783653795
47 0.337054E-03 -122.958783653798
48 0.336996E-03 -122.958783653802
49 0.336887E-03 -122.958783653806
50 0.341323E-03 -122.958783653683
No convergence within maximum number of iterations
Energy components [Hartree] Total Energy :: -122.958783653683
Band Energy :: -22.753772115760
Kinetic Energy :: 66.774279908768
Potential Energy :: -189.733063562451
Virial (-V/T) :: 2.841409354345
Core Energy :: -214.453359444463
XC Energy :: -12.735888467516
Coulomb Energy :: 104.230464258296
Total Pseudopotential Energy :: -281.329766012938
Local Pseudopotential Energy :: -258.372860204779
Nonlocal Pseudopotential Energy :: -22.956905808159
Confinement :: 1.021266597077
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -3.630930 -98.802617
2 alpha 0 1.000 -0.213157 -5.800308
1 beta 0 1.000 -3.447119 -93.800889
2 beta 0 1.000 -0.179653 -4.888620
1 alpha 1 3.000 -2.296804 -62.499211
1 beta 1 3.000 -2.118697 -57.652688
1 alpha 2 5.000 -0.369855 -10.064263
1 beta 2 0.852 -0.219770 -5.980250
Total Electron Density at R=0: 0.010459
Guess for atomic kind: Fe_down_a
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 16.00
Total number of electrons 26.00
Multiplicity quintet
Alpha Electrons
S [ 1.00 1.00] 1.00 1.00
P [ 3.00] 3.00
D 0.85
Beta Electrons
S [ 1.00 1.00] 1.00 1.00
P [ 3.00] 3.00
D 5.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.68859 -120.316732122933
2 12.2283 -116.547134814515
3 2.06648 -122.815126434521
4 0.424167 -122.944648703787
5 0.147918 -122.954727265385
6 0.160774 -122.954273216450
7 0.124330 -122.955845171776
8 0.121499 -122.956015130630
9 0.161544 -122.954418927441
10 0.306189 -122.945483165637
11 0.119084 -122.958155818141
12 0.108904 -122.958206066915
13 0.107482 -122.958221435797
14 0.113793 -122.958167991626
15 0.152026 -122.957753443788
16 0.684223E-01 -122.958504655003
17 0.219217E-01 -122.958697794862
18 0.217032E-01 -122.958698724072
19 0.216257E-01 -122.958699288015
20 0.217023E-01 -122.958698839624
21 0.217745E-01 -122.958698369316
22 0.116002E-01 -122.958766161174
23 0.159006E-01 -122.958771309878
24 0.158739E-01 -122.958771333814
25 0.158559E-01 -122.958771353915
26 0.158524E-01 -122.958771360175
27 0.158056E-01 -122.958771423415
28 0.289115E-02 -122.958781795815
29 0.315146E-02 -122.958781863166
30 0.315164E-02 -122.958781862673
31 0.315072E-02 -122.958781863448
32 0.315003E-02 -122.958781864078
33 0.311708E-02 -122.958781896014
34 0.228880E-02 -122.958783397776
35 0.230973E-02 -122.958783397762
36 0.230989E-02 -122.958783397718
37 0.230999E-02 -122.958783397694
38 0.231020E-02 -122.958783397649
39 0.206162E-02 -122.958783442660
40 0.458740E-03 -122.958783621228
41 0.458834E-03 -122.958783621223
42 0.458888E-03 -122.958783621220
43 0.458914E-03 -122.958783621216
44 0.458846E-03 -122.958783621207
45 0.435731E-03 -122.958783650982
46 0.337032E-03 -122.958783653795
47 0.337054E-03 -122.958783653798
48 0.336996E-03 -122.958783653802
49 0.336887E-03 -122.958783653806
50 0.341323E-03 -122.958783653683
No convergence within maximum number of iterations
Energy components [Hartree] Total Energy :: -122.958783653683
Band Energy :: -22.753772115760
Kinetic Energy :: 66.774279908768
Potential Energy :: -189.733063562451
Virial (-V/T) :: 2.841409354345
Core Energy :: -214.453359444463
XC Energy :: -12.735888467516
Coulomb Energy :: 104.230464258296
Total Pseudopotential Energy :: -281.329766012938
Local Pseudopotential Energy :: -258.372860204779
Nonlocal Pseudopotential Energy :: -22.956905808159
Confinement :: 1.021266597077
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -3.447119 -93.800889
2 alpha 0 1.000 -0.179653 -4.888620
1 beta 0 1.000 -3.630930 -98.802617
2 beta 0 1.000 -0.213157 -5.800308
1 alpha 1 3.000 -2.118697 -57.652688
1 beta 1 3.000 -2.296804 -62.499211
1 alpha 2 0.852 -0.219770 -5.980250
1 beta 2 5.000 -0.369855 -10.064263
Total Electron Density at R=0: 0.010459
Guess for atomic kind: Fe_down_b
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 16.00
Total number of electrons 26.00
Multiplicity quintet
Alpha Electrons
S [ 1.00 1.00] 1.00 1.00
P [ 3.00] 3.00
D 0.85
Beta Electrons
S [ 1.00 1.00] 1.00 1.00
P [ 3.00] 3.00
D 5.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.68859 -120.316732122933
2 12.2283 -116.547134814515
3 2.06648 -122.815126434521
4 0.424167 -122.944648703787
5 0.147918 -122.954727265385
6 0.160774 -122.954273216450
7 0.124330 -122.955845171776
8 0.121499 -122.956015130630
9 0.161544 -122.954418927441
10 0.306189 -122.945483165637
11 0.119084 -122.958155818141
12 0.108904 -122.958206066915
13 0.107482 -122.958221435797
14 0.113793 -122.958167991626
15 0.152026 -122.957753443788
16 0.684223E-01 -122.958504655003
17 0.219217E-01 -122.958697794862
18 0.217032E-01 -122.958698724072
19 0.216257E-01 -122.958699288015
20 0.217023E-01 -122.958698839624
21 0.217745E-01 -122.958698369316
22 0.116002E-01 -122.958766161174
23 0.159006E-01 -122.958771309878
24 0.158739E-01 -122.958771333814
25 0.158559E-01 -122.958771353915
26 0.158524E-01 -122.958771360175
27 0.158056E-01 -122.958771423415
28 0.289115E-02 -122.958781795815
29 0.315146E-02 -122.958781863166
30 0.315164E-02 -122.958781862673
31 0.315072E-02 -122.958781863448
32 0.315003E-02 -122.958781864078
33 0.311708E-02 -122.958781896014
34 0.228880E-02 -122.958783397776
35 0.230973E-02 -122.958783397762
36 0.230989E-02 -122.958783397718
37 0.230999E-02 -122.958783397694
38 0.231020E-02 -122.958783397649
39 0.206162E-02 -122.958783442660
40 0.458740E-03 -122.958783621228
41 0.458834E-03 -122.958783621223
42 0.458888E-03 -122.958783621220
43 0.458914E-03 -122.958783621216
44 0.458846E-03 -122.958783621207
45 0.435731E-03 -122.958783650982
46 0.337032E-03 -122.958783653795
47 0.337054E-03 -122.958783653798
48 0.336996E-03 -122.958783653802
49 0.336887E-03 -122.958783653806
50 0.341323E-03 -122.958783653683
No convergence within maximum number of iterations
Energy components [Hartree] Total Energy :: -122.958783653683
Band Energy :: -22.753772115760
Kinetic Energy :: 66.774279908768
Potential Energy :: -189.733063562451
Virial (-V/T) :: 2.841409354345
Core Energy :: -214.453359444463
XC Energy :: -12.735888467516
Coulomb Energy :: 104.230464258296
Total Pseudopotential Energy :: -281.329766012938
Local Pseudopotential Energy :: -258.372860204779
Nonlocal Pseudopotential Energy :: -22.956905808159
Confinement :: 1.021266597077
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -3.447119 -93.800889
2 alpha 0 1.000 -0.179653 -4.888620
1 beta 0 1.000 -3.630930 -98.802617
2 beta 0 1.000 -0.213157 -5.800308
1 alpha 1 3.000 -2.118697 -57.652688
1 beta 1 3.000 -2.296804 -62.499211
1 alpha 2 0.852 -0.219770 -5.980250
1 beta 2 5.000 -0.369855 -10.064263
Total Electron Density at R=0: 0.010459
Guess for atomic kind: Fe_down_c
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 16.00
Total number of electrons 26.00
Multiplicity quintet
Alpha Electrons
S [ 1.00 1.00] 1.00 1.00
P [ 3.00] 3.00
D 0.85
Beta Electrons
S [ 1.00 1.00] 1.00 1.00
P [ 3.00] 3.00
D 5.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.68859 -120.316732122933
2 12.2283 -116.547134814515
3 2.06648 -122.815126434521
4 0.424167 -122.944648703787
5 0.147918 -122.954727265385
6 0.160774 -122.954273216450
7 0.124330 -122.955845171776
8 0.121499 -122.956015130630
9 0.161544 -122.954418927441
10 0.306189 -122.945483165637
11 0.119084 -122.958155818141
12 0.108904 -122.958206066915
13 0.107482 -122.958221435797
14 0.113793 -122.958167991626
15 0.152026 -122.957753443788
16 0.684223E-01 -122.958504655003
17 0.219217E-01 -122.958697794862
18 0.217032E-01 -122.958698724072
19 0.216257E-01 -122.958699288015
20 0.217023E-01 -122.958698839624
21 0.217745E-01 -122.958698369316
22 0.116002E-01 -122.958766161174
23 0.159006E-01 -122.958771309878
24 0.158739E-01 -122.958771333814
25 0.158559E-01 -122.958771353915
26 0.158524E-01 -122.958771360175
27 0.158056E-01 -122.958771423415
28 0.289115E-02 -122.958781795815
29 0.315146E-02 -122.958781863166
30 0.315164E-02 -122.958781862673
31 0.315072E-02 -122.958781863448
32 0.315003E-02 -122.958781864078
33 0.311708E-02 -122.958781896014
34 0.228880E-02 -122.958783397776
35 0.230973E-02 -122.958783397762
36 0.230989E-02 -122.958783397718
37 0.230999E-02 -122.958783397694
38 0.231020E-02 -122.958783397649
39 0.206162E-02 -122.958783442660
40 0.458740E-03 -122.958783621228
41 0.458834E-03 -122.958783621223
42 0.458888E-03 -122.958783621220
43 0.458914E-03 -122.958783621216
44 0.458846E-03 -122.958783621207
45 0.435731E-03 -122.958783650982
46 0.337032E-03 -122.958783653795
47 0.337054E-03 -122.958783653798
48 0.336996E-03 -122.958783653802
49 0.336887E-03 -122.958783653806
50 0.341323E-03 -122.958783653683
No convergence within maximum number of iterations
Energy components [Hartree] Total Energy :: -122.958783653683
Band Energy :: -22.753772115760
Kinetic Energy :: 66.774279908768
Potential Energy :: -189.733063562451
Virial (-V/T) :: 2.841409354345
Core Energy :: -214.453359444463
XC Energy :: -12.735888467516
Coulomb Energy :: 104.230464258296
Total Pseudopotential Energy :: -281.329766012938
Local Pseudopotential Energy :: -258.372860204779
Nonlocal Pseudopotential Energy :: -22.956905808159
Confinement :: 1.021266597077
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -3.447119 -93.800889
2 alpha 0 1.000 -0.179653 -4.888620
1 beta 0 1.000 -3.630930 -98.802617
2 beta 0 1.000 -0.213157 -5.800308
1 alpha 1 3.000 -2.118697 -57.652688
1 beta 1 3.000 -2.296804 -62.499211
1 alpha 2 0.852 -0.219770 -5.980250
1 beta 2 5.000 -0.369855 -10.064263
Total Electron Density at R=0: 0.010459
Guess for atomic kind: O_up_one
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity singlet
Alpha Electrons
S [ 1.00] 1.00
P 2.04
Beta Electrons
S [ 1.00] 1.00
P 1.96
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.39710 -15.216630297754
2 1.72746 -15.194875595803
3 0.565341E-01 -15.655485961107
4 0.955318E-02 -15.655956328784
5 0.291266E-02 -15.655969055429
6 0.173703E-02 -15.655969840399
7 0.203446E-03 -15.655970222578
8 0.159342E-03 -15.655970232193
9 0.110776E-03 -15.655970233753
10 0.957131E-04 -15.655970235260
11 0.890677E-04 -15.655970235832
12 0.170379E-04 -15.655970238023
13 0.166135E-04 -15.655970238044
14 0.779162E-05 -15.655970238091
15 0.175010E-05 -15.655970238101
16 0.909303E-06 -15.655970238101
Energy components [Hartree] Total Energy :: -15.655970238101
Band Energy :: -2.983181050200
Kinetic Energy :: 11.754913376419
Potential Energy :: -27.410883614520
Virial (-V/T) :: 2.331866066279
Core Energy :: -26.153571397156
XC Energy :: -3.157498801011
Coulomb Energy :: 13.655099960066
Total Pseudopotential Energy :: -37.943223156660
Local Pseudopotential Energy :: -39.220614774988
Nonlocal Pseudopotential Energy :: 1.277391618328
Confinement :: 0.347383830857
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -0.863819 -23.505721
1 beta 0 1.000 -0.859185 -23.379610
1 alpha 1 2.038 -0.317252 -8.632864
1 beta 1 1.962 -0.312752 -8.510417
Total Electron Density at R=0: 0.000093
Guess for atomic kind: O_up_two
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity singlet
Alpha Electrons
S [ 1.00] 1.00
P 2.04
Beta Electrons
S [ 1.00] 1.00
P 1.96
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.39710 -15.216630297754
2 1.72746 -15.194875595803
3 0.565341E-01 -15.655485961107
4 0.955318E-02 -15.655956328784
5 0.291266E-02 -15.655969055429
6 0.173703E-02 -15.655969840399
7 0.203446E-03 -15.655970222578
8 0.159342E-03 -15.655970232193
9 0.110776E-03 -15.655970233753
10 0.957131E-04 -15.655970235260
11 0.890677E-04 -15.655970235832
12 0.170379E-04 -15.655970238023
13 0.166135E-04 -15.655970238044
14 0.779162E-05 -15.655970238091
15 0.175010E-05 -15.655970238101
16 0.909303E-06 -15.655970238101
Energy components [Hartree] Total Energy :: -15.655970238101
Band Energy :: -2.983181050200
Kinetic Energy :: 11.754913376419
Potential Energy :: -27.410883614520
Virial (-V/T) :: 2.331866066279
Core Energy :: -26.153571397156
XC Energy :: -3.157498801011
Coulomb Energy :: 13.655099960066
Total Pseudopotential Energy :: -37.943223156660
Local Pseudopotential Energy :: -39.220614774988
Nonlocal Pseudopotential Energy :: 1.277391618328
Confinement :: 0.347383830857
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -0.863819 -23.505721
1 beta 0 1.000 -0.859185 -23.379610
1 alpha 1 2.038 -0.317252 -8.632864
1 beta 1 1.962 -0.312752 -8.510417
Total Electron Density at R=0: 0.000093
Guess for atomic kind: O_up_three
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity singlet
Alpha Electrons
S [ 1.00] 1.00
P 2.04
Beta Electrons
S [ 1.00] 1.00
P 1.96
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.39710 -15.216630297754
2 1.72746 -15.194875595803
3 0.565341E-01 -15.655485961107
4 0.955318E-02 -15.655956328784
5 0.291266E-02 -15.655969055429
6 0.173703E-02 -15.655969840399
7 0.203446E-03 -15.655970222578
8 0.159342E-03 -15.655970232193
9 0.110776E-03 -15.655970233753
10 0.957131E-04 -15.655970235260
11 0.890677E-04 -15.655970235832
12 0.170379E-04 -15.655970238023
13 0.166135E-04 -15.655970238044
14 0.779162E-05 -15.655970238091
15 0.175010E-05 -15.655970238101
16 0.909303E-06 -15.655970238101
Energy components [Hartree] Total Energy :: -15.655970238101
Band Energy :: -2.983181050200
Kinetic Energy :: 11.754913376419
Potential Energy :: -27.410883614520
Virial (-V/T) :: 2.331866066279
Core Energy :: -26.153571397156
XC Energy :: -3.157498801011
Coulomb Energy :: 13.655099960066
Total Pseudopotential Energy :: -37.943223156660
Local Pseudopotential Energy :: -39.220614774988
Nonlocal Pseudopotential Energy :: 1.277391618328
Confinement :: 0.347383830857
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -0.863819 -23.505721
1 beta 0 1.000 -0.859185 -23.379610
1 alpha 1 2.038 -0.317252 -8.632864
1 beta 1 1.962 -0.312752 -8.510417
Total Electron Density at R=0: 0.000093
Guess for atomic kind: O_up_four
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity singlet
Alpha Electrons
S [ 1.00] 1.00
P 2.04
Beta Electrons
S [ 1.00] 1.00
P 1.96
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.39710 -15.216630297754
2 1.72746 -15.194875595803
3 0.565341E-01 -15.655485961107
4 0.955318E-02 -15.655956328784
5 0.291266E-02 -15.655969055429
6 0.173703E-02 -15.655969840399
7 0.203446E-03 -15.655970222578
8 0.159342E-03 -15.655970232193
9 0.110776E-03 -15.655970233753
10 0.957131E-04 -15.655970235260
11 0.890677E-04 -15.655970235832
12 0.170379E-04 -15.655970238023
13 0.166135E-04 -15.655970238044
14 0.779162E-05 -15.655970238091
15 0.175010E-05 -15.655970238101
16 0.909303E-06 -15.655970238101
Energy components [Hartree] Total Energy :: -15.655970238101
Band Energy :: -2.983181050200
Kinetic Energy :: 11.754913376419
Potential Energy :: -27.410883614520
Virial (-V/T) :: 2.331866066279
Core Energy :: -26.153571397156
XC Energy :: -3.157498801011
Coulomb Energy :: 13.655099960066
Total Pseudopotential Energy :: -37.943223156660
Local Pseudopotential Energy :: -39.220614774988
Nonlocal Pseudopotential Energy :: 1.277391618328
Confinement :: 0.347383830857
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -0.863819 -23.505721
1 beta 0 1.000 -0.859185 -23.379610
1 alpha 1 2.038 -0.317252 -8.632864
1 beta 1 1.962 -0.312752 -8.510417
Total Electron Density at R=0: 0.000093
Guess for atomic kind: O_up_five
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity singlet
Alpha Electrons
S [ 1.00] 1.00
P 2.04
Beta Electrons
S [ 1.00] 1.00
P 1.96
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.39710 -15.216630297754
2 1.72746 -15.194875595803
3 0.565341E-01 -15.655485961107
4 0.955318E-02 -15.655956328784
5 0.291266E-02 -15.655969055429
6 0.173703E-02 -15.655969840399
7 0.203446E-03 -15.655970222578
8 0.159342E-03 -15.655970232193
9 0.110776E-03 -15.655970233753
10 0.957131E-04 -15.655970235260
11 0.890677E-04 -15.655970235832
12 0.170379E-04 -15.655970238023
13 0.166135E-04 -15.655970238044
14 0.779162E-05 -15.655970238091
15 0.175010E-05 -15.655970238101
16 0.909303E-06 -15.655970238101
Energy components [Hartree] Total Energy :: -15.655970238101
Band Energy :: -2.983181050200
Kinetic Energy :: 11.754913376419
Potential Energy :: -27.410883614520
Virial (-V/T) :: 2.331866066279
Core Energy :: -26.153571397156
XC Energy :: -3.157498801011
Coulomb Energy :: 13.655099960066
Total Pseudopotential Energy :: -37.943223156660
Local Pseudopotential Energy :: -39.220614774988
Nonlocal Pseudopotential Energy :: 1.277391618328
Confinement :: 0.347383830857
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -0.863819 -23.505721
1 beta 0 1.000 -0.859185 -23.379610
1 alpha 1 2.038 -0.317252 -8.632864
1 beta 1 1.962 -0.312752 -8.510417
Total Electron Density at R=0: 0.000093
Guess for atomic kind: O_up_six
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity singlet
Alpha Electrons
S [ 1.00] 1.00
P 2.04
Beta Electrons
S [ 1.00] 1.00
P 1.96
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.39710 -15.216630297754
2 1.72746 -15.194875595803
3 0.565341E-01 -15.655485961107
4 0.955318E-02 -15.655956328784
5 0.291266E-02 -15.655969055429
6 0.173703E-02 -15.655969840399
7 0.203446E-03 -15.655970222578
8 0.159342E-03 -15.655970232193
9 0.110776E-03 -15.655970233753
10 0.957131E-04 -15.655970235260
11 0.890677E-04 -15.655970235832
12 0.170379E-04 -15.655970238023
13 0.166135E-04 -15.655970238044
14 0.779162E-05 -15.655970238091
15 0.175010E-05 -15.655970238101
16 0.909303E-06 -15.655970238101
Energy components [Hartree] Total Energy :: -15.655970238101
Band Energy :: -2.983181050200
Kinetic Energy :: 11.754913376419
Potential Energy :: -27.410883614520
Virial (-V/T) :: 2.331866066279
Core Energy :: -26.153571397156
XC Energy :: -3.157498801011
Coulomb Energy :: 13.655099960066
Total Pseudopotential Energy :: -37.943223156660
Local Pseudopotential Energy :: -39.220614774988
Nonlocal Pseudopotential Energy :: 1.277391618328
Confinement :: 0.347383830857
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -0.863819 -23.505721
1 beta 0 1.000 -0.859185 -23.379610
1 alpha 1 2.038 -0.317252 -8.632864
1 beta 1 1.962 -0.312752 -8.510417
Total Electron Density at R=0: 0.000093
Guess for atomic kind: O_down_one
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity singlet
Alpha Electrons
S [ 1.00] 1.00
P 1.96
Beta Electrons
S [ 1.00] 1.00
P 2.04
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.39710 -15.216630297754
2 1.72746 -15.194875595803
3 0.565341E-01 -15.655485961107
4 0.955318E-02 -15.655956328784
5 0.291266E-02 -15.655969055429
6 0.173703E-02 -15.655969840399
7 0.203446E-03 -15.655970222578
8 0.159342E-03 -15.655970232193
9 0.110776E-03 -15.655970233753
10 0.957131E-04 -15.655970235260
11 0.890677E-04 -15.655970235832
12 0.170379E-04 -15.655970238023
13 0.166135E-04 -15.655970238044
14 0.779162E-05 -15.655970238091
15 0.175010E-05 -15.655970238101
16 0.909303E-06 -15.655970238101
Energy components [Hartree] Total Energy :: -15.655970238101
Band Energy :: -2.983181050200
Kinetic Energy :: 11.754913376419
Potential Energy :: -27.410883614520
Virial (-V/T) :: 2.331866066279
Core Energy :: -26.153571397156
XC Energy :: -3.157498801011
Coulomb Energy :: 13.655099960066
Total Pseudopotential Energy :: -37.943223156660
Local Pseudopotential Energy :: -39.220614774988
Nonlocal Pseudopotential Energy :: 1.277391618328
Confinement :: 0.347383830857
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -0.859185 -23.379610
1 beta 0 1.000 -0.863819 -23.505721
1 alpha 1 1.962 -0.312752 -8.510417
1 beta 1 2.038 -0.317252 -8.632864
Total Electron Density at R=0: 0.000093
Guess for atomic kind: O_down_two
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity singlet
Alpha Electrons
S [ 1.00] 1.00
P 1.96
Beta Electrons
S [ 1.00] 1.00
P 2.04
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.39710 -15.216630297754
2 1.72746 -15.194875595803
3 0.565341E-01 -15.655485961107
4 0.955318E-02 -15.655956328784
5 0.291266E-02 -15.655969055429
6 0.173703E-02 -15.655969840399
7 0.203446E-03 -15.655970222578
8 0.159342E-03 -15.655970232193
9 0.110776E-03 -15.655970233753
10 0.957131E-04 -15.655970235260
11 0.890677E-04 -15.655970235832
12 0.170379E-04 -15.655970238023
13 0.166135E-04 -15.655970238044
14 0.779162E-05 -15.655970238091
15 0.175010E-05 -15.655970238101
16 0.909303E-06 -15.655970238101
Energy components [Hartree] Total Energy :: -15.655970238101
Band Energy :: -2.983181050200
Kinetic Energy :: 11.754913376419
Potential Energy :: -27.410883614520
Virial (-V/T) :: 2.331866066279
Core Energy :: -26.153571397156
XC Energy :: -3.157498801011
Coulomb Energy :: 13.655099960066
Total Pseudopotential Energy :: -37.943223156660
Local Pseudopotential Energy :: -39.220614774988
Nonlocal Pseudopotential Energy :: 1.277391618328
Confinement :: 0.347383830857
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -0.859185 -23.379610
1 beta 0 1.000 -0.863819 -23.505721
1 alpha 1 1.962 -0.312752 -8.510417
1 beta 1 2.038 -0.317252 -8.632864
Total Electron Density at R=0: 0.000093
Guess for atomic kind: O_down_three
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity singlet
Alpha Electrons
S [ 1.00] 1.00
P 1.96
Beta Electrons
S [ 1.00] 1.00
P 2.04
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.39710 -15.216630297754
2 1.72746 -15.194875595803
3 0.565341E-01 -15.655485961107
4 0.955318E-02 -15.655956328784
5 0.291266E-02 -15.655969055429
6 0.173703E-02 -15.655969840399
7 0.203446E-03 -15.655970222578
8 0.159342E-03 -15.655970232193
9 0.110776E-03 -15.655970233753
10 0.957131E-04 -15.655970235260
11 0.890677E-04 -15.655970235832
12 0.170379E-04 -15.655970238023
13 0.166135E-04 -15.655970238044
14 0.779162E-05 -15.655970238091
15 0.175010E-05 -15.655970238101
16 0.909303E-06 -15.655970238101
Energy components [Hartree] Total Energy :: -15.655970238101
Band Energy :: -2.983181050200
Kinetic Energy :: 11.754913376419
Potential Energy :: -27.410883614520
Virial (-V/T) :: 2.331866066279
Core Energy :: -26.153571397156
XC Energy :: -3.157498801011
Coulomb Energy :: 13.655099960066
Total Pseudopotential Energy :: -37.943223156660
Local Pseudopotential Energy :: -39.220614774988
Nonlocal Pseudopotential Energy :: 1.277391618328
Confinement :: 0.347383830857
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -0.859185 -23.379610
1 beta 0 1.000 -0.863819 -23.505721
1 alpha 1 1.962 -0.312752 -8.510417
1 beta 1 2.038 -0.317252 -8.632864
Total Electron Density at R=0: 0.000093
Guess for atomic kind: O_down_four
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity singlet
Alpha Electrons
S [ 1.00] 1.00
P 1.96
Beta Electrons
S [ 1.00] 1.00
P 2.04
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.39710 -15.216630297754
2 1.72746 -15.194875595803
3 0.565341E-01 -15.655485961107
4 0.955318E-02 -15.655956328784
5 0.291266E-02 -15.655969055429
6 0.173703E-02 -15.655969840399
7 0.203446E-03 -15.655970222578
8 0.159342E-03 -15.655970232193
9 0.110776E-03 -15.655970233753
10 0.957131E-04 -15.655970235260
11 0.890677E-04 -15.655970235832
12 0.170379E-04 -15.655970238023
13 0.166135E-04 -15.655970238044
14 0.779162E-05 -15.655970238091
15 0.175010E-05 -15.655970238101
16 0.909303E-06 -15.655970238101
Energy components [Hartree] Total Energy :: -15.655970238101
Band Energy :: -2.983181050200
Kinetic Energy :: 11.754913376419
Potential Energy :: -27.410883614520
Virial (-V/T) :: 2.331866066279
Core Energy :: -26.153571397156
XC Energy :: -3.157498801011
Coulomb Energy :: 13.655099960066
Total Pseudopotential Energy :: -37.943223156660
Local Pseudopotential Energy :: -39.220614774988
Nonlocal Pseudopotential Energy :: 1.277391618328
Confinement :: 0.347383830857
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -0.859185 -23.379610
1 beta 0 1.000 -0.863819 -23.505721
1 alpha 1 1.962 -0.312752 -8.510417
1 beta 1 2.038 -0.317252 -8.632864
Total Electron Density at R=0: 0.000093
Guess for atomic kind: O_down_five
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity singlet
Alpha Electrons
S [ 1.00] 1.00
P 1.96
Beta Electrons
S [ 1.00] 1.00
P 2.04
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.39710 -15.216630297754
2 1.72746 -15.194875595803
3 0.565341E-01 -15.655485961107
4 0.955318E-02 -15.655956328784
5 0.291266E-02 -15.655969055429
6 0.173703E-02 -15.655969840399
7 0.203446E-03 -15.655970222578
8 0.159342E-03 -15.655970232193
9 0.110776E-03 -15.655970233753
10 0.957131E-04 -15.655970235260
11 0.890677E-04 -15.655970235832
12 0.170379E-04 -15.655970238023
13 0.166135E-04 -15.655970238044
14 0.779162E-05 -15.655970238091
15 0.175010E-05 -15.655970238101
16 0.909303E-06 -15.655970238101
Energy components [Hartree] Total Energy :: -15.655970238101
Band Energy :: -2.983181050200
Kinetic Energy :: 11.754913376419
Potential Energy :: -27.410883614520
Virial (-V/T) :: 2.331866066279
Core Energy :: -26.153571397156
XC Energy :: -3.157498801011
Coulomb Energy :: 13.655099960066
Total Pseudopotential Energy :: -37.943223156660
Local Pseudopotential Energy :: -39.220614774988
Nonlocal Pseudopotential Energy :: 1.277391618328
Confinement :: 0.347383830857
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -0.859185 -23.379610
1 beta 0 1.000 -0.863819 -23.505721
1 alpha 1 1.962 -0.312752 -8.510417
1 beta 1 2.038 -0.317252 -8.632864
Total Electron Density at R=0: 0.000093
Guess for atomic kind: O_down_six
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity singlet
Alpha Electrons
S [ 1.00] 1.00
P 1.96
Beta Electrons
S [ 1.00] 1.00
P 2.04
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.39710 -15.216630297754
2 1.72746 -15.194875595803
3 0.565341E-01 -15.655485961107
4 0.955318E-02 -15.655956328784
5 0.291266E-02 -15.655969055429
6 0.173703E-02 -15.655969840399
7 0.203446E-03 -15.655970222578
8 0.159342E-03 -15.655970232193
9 0.110776E-03 -15.655970233753
10 0.957131E-04 -15.655970235260
11 0.890677E-04 -15.655970235832
12 0.170379E-04 -15.655970238023
13 0.166135E-04 -15.655970238044
14 0.779162E-05 -15.655970238091
15 0.175010E-05 -15.655970238101
16 0.909303E-06 -15.655970238101
Energy components [Hartree] Total Energy :: -15.655970238101
Band Energy :: -2.983181050200
Kinetic Energy :: 11.754913376419
Potential Energy :: -27.410883614520
Virial (-V/T) :: 2.331866066279
Core Energy :: -26.153571397156
XC Energy :: -3.157498801011
Coulomb Energy :: 13.655099960066
Total Pseudopotential Energy :: -37.943223156660
Local Pseudopotential Energy :: -39.220614774988
Nonlocal Pseudopotential Energy :: 1.277391618328
Confinement :: 0.347383830857
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -0.859185 -23.379610
1 beta 0 1.000 -0.863819 -23.505721
1 alpha 1 1.962 -0.312752 -8.510417
1 beta 1 2.038 -0.317252 -8.632864
Total Electron Density at R=0: 0.000093
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
117 130.056 0.900
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
117 130.056 0.900
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.30E+00 5.6 0.90124999 -1216.4602994615 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.98354844 -1040.5784607382 1.76E+02
3 Broy./Diag. 0.30E+00 10.6 0.98329653 -1257.6473490976 -2.17E+02
4 Broy./Diag. 0.30E+00 10.6 0.76912702 -1180.9498798442 7.67E+01
5 Broy./Diag. 0.30E+00 10.6 0.93044295 -1198.8015995820 -1.79E+01
6 Broy./Diag. 0.30E+00 10.6 0.77548842 -1209.6568702232 -1.09E+01
7 Broy./Diag. 0.30E+00 10.6 0.93329263 -1208.8034509563 8.53E-01
8 Broy./Diag. 0.30E+00 10.6 0.77239772 -1202.2155274229 6.59E+00
9 Broy./Diag. 0.30E+00 10.6 0.82619495 -1213.4810677240 -1.13E+01
10 Broy./Diag. 0.30E+00 10.6 0.86535488 -1216.4501091990 -2.97E+00
11 Broy./Diag. 0.30E+00 10.6 0.86866152 -1218.5013591945 -2.05E+00
12 Broy./Diag. 0.30E+00 10.6 0.90236461 -1220.4368789847 -1.94E+00
13 Broy./Diag. 0.30E+00 10.6 0.91260675 -1220.8356854293 -3.99E-01
14 Broy./Diag. 0.30E+00 10.6 0.88451714 -1223.9393675242 -3.10E+00
15 Broy./Diag. 0.30E+00 10.6 0.87532241 -1223.2525853029 6.87E-01
16 Broy./Diag. 0.30E+00 10.6 0.84879724 -1220.4030311946 2.85E+00
17 Broy./Diag. 0.30E+00 10.6 0.81846901 -1220.6669585627 -2.64E-01
18 Broy./Diag. 0.30E+00 10.6 0.49739561 -1220.7823033399 -1.15E-01
19 Broy./Diag. 0.30E+00 10.6 0.83044252 -1222.0644057708 -1.28E+00
20 Broy./Diag. 0.30E+00 10.6 0.65668346 -1221.3082546813 7.56E-01
21 Broy./Diag. 0.30E+00 10.6 0.66609169 -1222.1728567575 -8.65E-01
22 Broy./Diag. 0.30E+00 10.6 0.75820426 -1223.0733943691 -9.01E-01
23 Broy./Diag. 0.30E+00 10.6 0.85208578 -1222.4374038094 6.36E-01
24 Broy./Diag. 0.30E+00 10.6 0.87870219 -1222.1056042746 3.32E-01
25 Broy./Diag. 0.30E+00 10.6 0.68360537 -1222.2529890353 -1.47E-01
26 Broy./Diag. 0.30E+00 10.6 0.82806322 -1221.1719288716 1.08E+00
27 Broy./Diag. 0.30E+00 10.6 0.73919362 -1220.6932677894 4.79E-01
28 Broy./Diag. 0.30E+00 10.6 0.73836800 -1220.7496546392 -5.64E-02
29 Broy./Diag. 0.30E+00 10.6 0.06044805 -1215.8408884826 4.91E+00
30 Broy./Diag. 0.30E+00 10.6 0.19379652 -1214.7699599904 1.07E+00
31 Broy./Diag. 0.30E+00 10.6 0.49640848 -1210.1062978884 4.66E+00
32 Broy./Diag. 0.30E+00 10.6 0.49345134 -1214.0778391818 -3.97E+00
33 Broy./Diag. 0.30E+00 10.6 0.59241811 -1212.8004105705 1.28E+00
34 Broy./Diag. 0.30E+00 10.6 0.47239515 -1216.8742256414 -4.07E+00
35 Broy./Diag. 0.30E+00 10.6 0.86308094 -1214.7481991787 2.13E+00
36 Broy./Diag. 0.30E+00 10.6 0.87891428 -1214.3351150744 4.13E-01
37 Broy./Diag. 0.30E+00 10.6 0.64997604 -1214.9589960383 -6.24E-01
38 Broy./Diag. 0.30E+00 10.6 0.66420752 -1217.9457527786 -2.99E+00
39 Broy./Diag. 0.30E+00 10.6 0.40485098 -1218.6079707642 -6.62E-01
40 Broy./Diag. 0.30E+00 10.6 0.04891718 -1219.9817737418 -1.37E+00
41 Broy./Diag. 0.30E+00 10.6 0.56313188 -1219.7650152791 2.17E-01
42 Broy./Diag. 0.30E+00 10.6 0.53465004 -1220.4585389527 -6.94E-01
43 Broy./Diag. 0.30E+00 10.6 0.07315998 -1221.0831610910 -6.25E-01
44 Broy./Diag. 0.30E+00 10.6 0.14996671 -1222.0214018316 -9.38E-01
45 Broy./Diag. 0.30E+00 10.6 0.67884900 -1222.7649168388 -7.44E-01
46 Broy./Diag. 0.30E+00 10.6 0.66868358 -1222.8721324466 -1.07E-01
47 Broy./Diag. 0.30E+00 10.6 0.10886547 -1222.1855141853 6.87E-01
48 Broy./Diag. 0.30E+00 10.6 0.13356245 -1221.8417495881 3.44E-01
49 Broy./Diag. 0.30E+00 10.6 0.07765804 -1222.0552647520 -2.14E-01
50 Broy./Diag. 0.30E+00 10.6 0.04112347 -1222.4979714967 -4.43E-01
51 Broy./Diag. 0.30E+00 10.6 0.21704792 -1222.9314262316 -4.33E-01
52 Broy./Diag. 0.30E+00 10.6 0.13458440 -1226.0224255933 -3.09E+00
53 Broy./Diag. 0.30E+00 10.6 0.12717284 -1226.7782394225 -7.56E-01
54 Broy./Diag. 0.30E+00 10.6 0.16917725 -1227.1138451259 -3.36E-01
55 Broy./Diag. 0.30E+00 10.6 0.11023506 -1228.3279268237 -1.21E+00
56 Broy./Diag. 0.30E+00 10.6 0.07590689 -1227.6947132265 6.33E-01
57 Broy./Diag. 0.30E+00 10.6 0.05818992 -1227.0249829421 6.70E-01
58 Broy./Diag. 0.30E+00 10.6 0.05522133 -1227.4853986820 -4.60E-01
59 Broy./Diag. 0.30E+00 10.6 0.06278923 -1227.6416163118 -1.56E-01
60 Broy./Diag. 0.30E+00 10.6 0.06606981 -1226.4875350862 1.15E+00
61 Broy./Diag. 0.30E+00 10.6 0.04896710 -1224.7513450199 1.74E+00
62 Broy./Diag. 0.30E+00 10.6 0.05731701 -1224.0458907218 7.05E-01
63 Broy./Diag. 0.30E+00 10.6 0.03590774 -1222.7133034149 1.33E+00
64 Broy./Diag. 0.30E+00 10.6 0.07061291 -1222.9334209179 -2.20E-01
65 Broy./Diag. 0.30E+00 10.6 0.07278329 -1223.1005631774 -1.67E-01
66 Broy./Diag. 0.30E+00 10.6 0.04399338 -1223.0227756787 7.78E-02
67 Broy./Diag. 0.30E+00 10.6 0.03718917 -1223.0107819276 1.20E-02
68 Broy./Diag. 0.30E+00 10.6 0.06251232 -1222.7718721507 2.39E-01
69 Broy./Diag. 0.30E+00 10.6 0.06828643 -1222.8207058101 -4.88E-02
70 Broy./Diag. 0.30E+00 10.6 0.20116146 -1222.6075224281 2.13E-01
71 Broy./Diag. 0.30E+00 10.6 0.15153713 -1222.7280127360 -1.20E-01
72 Broy./Diag. 0.30E+00 10.6 0.10524319 -1223.5984257021 -8.70E-01
73 Broy./Diag. 0.30E+00 10.6 0.03256038 -1223.0574709908 5.41E-01
74 Broy./Diag. 0.30E+00 10.6 0.02438952 -1222.7871660293 2.70E-01
75 Broy./Diag. 0.30E+00 10.6 0.02902316 -1222.8059975824 -1.88E-02
76 Broy./Diag. 0.30E+00 10.6 0.01537163 -1222.9859444714 -1.80E-01
77 Broy./Diag. 0.30E+00 10.6 0.10374358 -1222.8485000047 1.37E-01
78 Broy./Diag. 0.30E+00 10.6 0.00404515 -1223.3880795721 -5.40E-01
79 Broy./Diag. 0.30E+00 10.6 0.04496446 -1223.3645542205 2.35E-02
80 Broy./Diag. 0.30E+00 10.6 0.01618153 -1223.1534353254 2.11E-01
81 Broy./Diag. 0.30E+00 10.6 0.02169693 -1223.1777444099 -2.43E-02
82 Broy./Diag. 0.30E+00 10.6 0.00758505 -1223.4069556915 -2.29E-01
83 Broy./Diag. 0.30E+00 10.6 0.02103294 -1223.3897516541 1.72E-02
84 Broy./Diag. 0.30E+00 10.6 0.02078672 -1223.4955105031 -1.06E-01
85 Broy./Diag. 0.30E+00 10.6 0.03042820 -1223.5757489220 -8.02E-02
86 Broy./Diag. 0.30E+00 10.6 0.03095541 -1223.3559419882 2.20E-01
87 Broy./Diag. 0.30E+00 10.6 0.05405910 -1223.0468239069 3.09E-01
88 Broy./Diag. 0.30E+00 10.6 0.03421236 -1223.2520819036 -2.05E-01
89 Broy./Diag. 0.30E+00 10.6 0.01214043 -1223.3393128214 -8.72E-02
90 Broy./Diag. 0.30E+00 10.6 0.00724366 -1223.2786121866 6.07E-02
91 Broy./Diag. 0.30E+00 10.6 0.00532987 -1223.2326613622 4.60E-02
92 Broy./Diag. 0.30E+00 10.6 0.01828543 -1223.1911836111 4.15E-02
93 Broy./Diag. 0.30E+00 10.6 0.03915264 -1223.1153692190 7.58E-02
94 Broy./Diag. 0.30E+00 10.6 0.05502613 -1223.2287020141 -1.13E-01
95 Broy./Diag. 0.30E+00 10.6 0.05515841 -1223.0196285657 2.09E-01
96 Broy./Diag. 0.30E+00 10.6 0.01589735 -1222.7386401176 2.81E-01
97 Broy./Diag. 0.30E+00 10.6 0.01465667 -1222.6526712941 8.60E-02
98 Broy./Diag. 0.30E+00 10.6 0.01790921 -1222.5655793927 8.71E-02
99 Broy./Diag. 0.30E+00 10.6 0.02522991 -1222.6430898765 -7.75E-02
100 Broy./Diag. 0.30E+00 10.6 0.01463253 -1222.7681966599 -1.25E-01
101 Broy./Diag. 0.30E+00 10.6 0.01724848 -1222.8151751035 -4.70E-02
102 Broy./Diag. 0.30E+00 10.6 0.00636773 -1222.8941318843 -7.90E-02
103 Broy./Diag. 0.30E+00 10.6 0.01073955 -1222.8658083785 2.83E-02
104 Broy./Diag. 0.30E+00 10.6 0.01515667 -1222.8324901077 3.33E-02
105 Broy./Diag. 0.30E+00 10.6 0.01590634 -1222.7819143837 5.06E-02
106 Broy./Diag. 0.30E+00 10.6 0.00740231 -1222.7066430455 7.53E-02
107 Broy./Diag. 0.30E+00 10.6 0.02226011 -1222.6949992885 1.16E-02
108 Broy./Diag. 0.30E+00 10.6 0.01788928 -1222.8309854006 -1.36E-01
109 Broy./Diag. 0.30E+00 10.6 0.01495382 -1222.7341959599 9.68E-02
110 Broy./Diag. 0.30E+00 10.6 0.01589171 -1222.8172973275 -8.31E-02
111 Broy./Diag. 0.30E+00 10.6 0.01161288 -1222.9120660957 -9.48E-02
112 Broy./Diag. 0.30E+00 10.6 0.00094374 -1222.9850345795 -7.30E-02
113 Broy./Diag. 0.30E+00 10.6 0.01121994 -1222.9757581137 9.28E-03
114 Broy./Diag. 0.30E+00 10.6 0.02535799 -1223.0165847293 -4.08E-02
115 Broy./Diag. 0.30E+00 10.6 0.02084202 -1222.8980126827 1.19E-01
116 Broy./Diag. 0.30E+00 10.6 0.00947387 -1222.8007201984 9.73E-02
117 Broy./Diag. 0.30E+00 10.6 0.00300692 -1222.7607144875 4.00E-02
118 Broy./Diag. 0.30E+00 10.6 0.01229060 -1222.8043269635 -4.36E-02
119 Broy./Diag. 0.30E+00 10.6 0.00179462 -1222.7312144747 7.31E-02
120 Broy./Diag. 0.30E+00 10.6 0.00207864 -1222.7516814588 -2.05E-02
121 Broy./Diag. 0.30E+00 10.6 0.02637593 -1222.7697750275 -1.81E-02
122 Broy./Diag. 0.30E+00 10.6 0.00543075 -1222.9104208093 -1.41E-01
123 Broy./Diag. 0.30E+00 10.6 0.03973790 -1222.9068688673 3.55E-03
124 Broy./Diag. 0.30E+00 10.6 0.00647255 -1223.0668231761 -1.60E-01
125 Broy./Diag. 0.30E+00 10.6 0.03507218 -1223.0323723783 3.45E-02
126 Broy./Diag. 0.30E+00 10.6 0.04279375 -1222.8240087315 2.08E-01
127 Broy./Diag. 0.30E+00 10.6 0.00787154 -1222.5744404582 2.50E-01
128 Broy./Diag. 0.30E+00 10.6 0.01011622 -1222.6159066137 -4.15E-02
Leaving inner SCF loop after reaching 128 steps.
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000043210144
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 611.04978477768850
Hartree energy: 423.17128946385458
Exchange-correlation energy: -168.34471855491415
Dispersion energy: -0.15669358477971
Total energy: -1222.61590661371793
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
Calculate PDOS at iteration step 0
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 0
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 7.4852651192
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 1.180173
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.503635 5.505072 -0.008706 -0.001437
2 Cu 2 5.503317 5.505968 -0.009285 -0.002651
3 Cu 3 5.586895 5.125527 0.287578 0.461368
4 Cu 4 5.504990 5.504095 -0.009086 0.000895
5 Cu 5 5.500647 5.504402 -0.005050 -0.003755
6 Cu 6 5.487505 5.519061 -0.006566 -0.031556
7 Fe 7 8.169004 7.190098 0.640898 0.978907
8 Fe 8 8.158612 7.169322 0.672066 0.989289
9 Fe 9 8.179287 7.196261 0.624452 0.983025
10 Fe 10 7.166533 8.162731 0.670736 -0.996198
11 Fe 11 7.169200 8.157794 0.673005 -0.988594
12 Fe 12 7.165969 8.163360 0.670671 -0.997390
13 O 13 3.145964 3.184143 -0.330107 -0.038179
14 O 14 3.148221 3.182829 -0.331050 -0.034609
15 O 15 3.057957 3.488550 -0.546507 -0.430593
16 O 16 3.183479 3.147235 -0.330714 0.036244
17 O 17 3.182098 3.148409 -0.330507 0.033689
18 O 18 3.174861 3.156300 -0.331162 0.018561
19 O 19 3.172143 3.175154 -0.347297 -0.003011
20 O 20 3.147336 3.184087 -0.331422 -0.036751
21 O 21 3.148919 3.178428 -0.327348 -0.029509
22 O 22 3.174980 3.157040 -0.332020 0.017940
23 O 23 3.183542 3.147419 -0.330962 0.036123
24 O 24 3.184905 3.146712 -0.331617 0.038193
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.506448203450645
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -1222.5064482035
Used time = 1376.343
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.15582427 -1222.5556283763 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.03743687 -1223.5268401102 -9.71E-01
3 Broy./Diag. 0.30E+00 10.6 0.01995898 -1222.9965659971 5.30E-01
4 Broy./Diag. 0.30E+00 10.6 0.01916660 -1222.6175838865 3.79E-01
5 Broy./Diag. 0.30E+00 10.6 0.00619180 -1222.4992763346 1.18E-01
6 Broy./Diag. 0.30E+00 10.6 0.00687313 -1222.6346942300 -1.35E-01
7 Broy./Diag. 0.30E+00 10.6 0.00162954 -1222.6716908184 -3.70E-02
8 Broy./Diag. 0.30E+00 10.6 0.00203226 -1222.6426415445 2.90E-02
9 Broy./Diag. 0.30E+00 10.6 0.00128065 -1222.6293633230 1.33E-02
10 Broy./Diag. 0.30E+00 10.6 0.00072922 -1222.6246152510 4.75E-03
11 Broy./Diag. 0.30E+00 10.6 0.00060362 -1222.6273262596 -2.71E-03
12 Broy./Diag. 0.30E+00 10.6 0.00049994 -1222.6280457477 -7.19E-04
13 Broy./Diag. 0.30E+00 10.6 0.00009583 -1222.6275682924 4.77E-04
14 Broy./Diag. 0.30E+00 10.6 0.00024739 -1222.6281944430 -6.26E-04
15 Broy./Diag. 0.30E+00 10.6 0.00008285 -1222.6296700134 -1.48E-03
16 Broy./Diag. 0.30E+00 10.6 0.00004589 -1222.6296249598 4.51E-05
17 Broy./Diag. 0.30E+00 10.6 0.00009526 -1222.6297193959 -9.44E-05
18 Broy./Diag. 0.30E+00 10.6 0.00009359 -1222.6297971459 -7.77E-05
19 Broy./Diag. 0.30E+00 10.6 0.00005018 -1222.6299679231 -1.71E-04
20 Broy./Diag. 0.30E+00 10.6 0.00006354 -1222.6298737284 9.42E-05
21 Broy./Diag. 0.30E+00 10.6 0.00002743 -1222.6298078365 6.59E-05
*** SCF run converged in 21 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000007146387
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.86067723198744
Hartree energy: 423.32140898667330
Exchange-correlation energy: -168.32016500397538
Dispersion energy: -0.15615997496213
Total energy: -1222.62980783648118
Calculate PDOS at iteration step 1
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 1
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 6.4543574380
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.471008
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.494096 5.494735 0.011169 -0.000639
2 Cu 2 5.493714 5.495441 0.010845 -0.001727
3 Cu 3 5.522295 5.467382 0.010324 0.054913
4 Cu 4 5.492836 5.496130 0.011034 -0.003294
5 Cu 5 5.493147 5.493763 0.013089 -0.000616
6 Cu 6 5.463004 5.521280 0.015715 -0.058276
7 Fe 7 8.163647 7.212278 0.624076 0.951369
8 Fe 8 8.158648 7.222343 0.619009 0.936305
9 Fe 9 8.165256 7.212660 0.622084 0.952596
10 Fe 10 7.218006 8.165136 0.616858 -0.947131
11 Fe 11 7.226245 8.158646 0.615109 -0.932402
12 Fe 12 7.220181 8.163742 0.616076 -0.943561
13 O 13 3.139190 3.174564 -0.313754 -0.035374
14 O 14 3.140908 3.174000 -0.314908 -0.033092
15 O 15 3.149018 3.155822 -0.304841 -0.006804
16 O 16 3.172152 3.138065 -0.310217 0.034088
17 O 17 3.172143 3.140754 -0.312897 0.031389
18 O 18 3.162458 3.153947 -0.316404 0.008511
19 O 19 3.157700 3.169296 -0.326996 -0.011597
20 O 20 3.140218 3.174968 -0.315186 -0.034750
21 O 21 3.142359 3.181996 -0.324355 -0.039637
22 O 22 3.166008 3.154390 -0.320398 0.011618
23 O 23 3.172743 3.140049 -0.312792 0.032695
24 O 24 3.174028 3.138612 -0.312640 0.035416
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.629757878415603
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -1222.6297578784
Real energy change = -0.1233096750
Predicted change in energy = -0.0614227298
Scaling factor = 0.0000000000
Step size = 0.1836140691
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 242.801
Convergence check :
Max. step size = 0.1836140691
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0752650959
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0476168108
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0161281756
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.84289823 -1222.5309231141 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 3.45000369 -1229.2715640638 -6.74E+00
3 Broy./Diag. 0.30E+00 10.6 3.22117183 -1202.5999998192 2.67E+01
4 Broy./Diag. 0.30E+00 10.6 0.99078777 -1222.4868625964 -1.99E+01
5 Broy./Diag. 0.30E+00 10.6 0.96061341 -1207.9364905210 1.46E+01
6 Broy./Diag. 0.30E+00 10.6 0.88696791 -1218.5385756101 -1.06E+01
7 Broy./Diag. 0.30E+00 10.6 0.90528318 -1219.6003483640 -1.06E+00
8 Broy./Diag. 0.30E+00 10.6 0.81898650 -1224.4665908446 -4.87E+00
9 Broy./Diag. 0.30E+00 10.6 0.05454798 -1222.0710343874 2.40E+00
10 Broy./Diag. 0.30E+00 10.6 0.02342347 -1222.1209473649 -4.99E-02
11 Broy./Diag. 0.30E+00 10.6 0.04457247 -1222.4169185661 -2.96E-01
12 Broy./Diag. 0.30E+00 10.6 0.04434307 -1222.8368574447 -4.20E-01
13 Broy./Diag. 0.30E+00 10.6 0.01077461 -1222.5583609420 2.78E-01
14 Broy./Diag. 0.30E+00 10.6 0.00888892 -1222.7163927372 -1.58E-01
15 Broy./Diag. 0.30E+00 10.6 0.00697159 -1222.5697099915 1.47E-01
16 Broy./Diag. 0.30E+00 10.6 0.00455818 -1222.6253339713 -5.56E-02
17 Broy./Diag. 0.30E+00 10.6 0.00250130 -1222.6106545842 1.47E-02
18 Broy./Diag. 0.30E+00 10.6 0.00107515 -1222.6275538306 -1.69E-02
19 Broy./Diag. 0.30E+00 10.6 0.00268544 -1222.6332580051 -5.70E-03
20 Broy./Diag. 0.30E+00 10.6 0.00234990 -1222.6357851759 -2.53E-03
21 Broy./Diag. 0.30E+00 10.6 0.00066944 -1222.6354292532 3.56E-04
22 Broy./Diag. 0.30E+00 10.6 0.00098703 -1222.6351349032 2.94E-04
23 Broy./Diag. 0.30E+00 10.6 0.00062740 -1222.6327345357 2.40E-03
24 Broy./Diag. 0.30E+00 10.6 0.00081767 -1222.6257139088 7.02E-03
25 Broy./Diag. 0.30E+00 10.6 0.00018513 -1222.6281475831 -2.43E-03
26 Broy./Diag. 0.30E+00 10.6 0.00085696 -1222.6291502298 -1.00E-03
27 Broy./Diag. 0.30E+00 10.6 0.00023351 -1222.6276412513 1.51E-03
28 Broy./Diag. 0.30E+00 10.6 0.00019107 -1222.6303999560 -2.76E-03
29 Broy./Diag. 0.30E+00 10.6 0.00030584 -1222.6304641470 -6.42E-05
30 Broy./Diag. 0.30E+00 10.6 0.00007416 -1222.6309190267 -4.55E-04
31 Broy./Diag. 0.30E+00 10.6 0.00005392 -1222.6316816130 -7.63E-04
32 Broy./Diag. 0.30E+00 10.6 0.00006983 -1222.6321889248 -5.07E-04
33 Broy./Diag. 0.30E+00 10.6 0.00001922 -1222.6323511151 -1.62E-04
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000880577
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 611.12984423970011
Hartree energy: 423.14860580590891
Exchange-correlation energy: -168.41963256693040
Dispersion energy: -0.15559945489716
Total energy: -1222.63235111508129
Calculate PDOS at iteration step 2
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 2
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 6.2044779011
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.578195
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.492242 5.482056 0.025702 0.010186
2 Cu 2 5.499949 5.481227 0.018824 0.018722
3 Cu 3 5.530733 5.436503 0.032765 0.094230
4 Cu 4 5.481520 5.487891 0.030589 -0.006371
5 Cu 5 5.499364 5.485378 0.015258 0.013986
6 Cu 6 5.429634 5.546139 0.024227 -0.116504
7 Fe 7 8.166423 7.290483 0.543094 0.875940
8 Fe 8 8.156228 7.300122 0.543650 0.856106
9 Fe 9 8.172713 7.289558 0.537729 0.883155
10 Fe 10 7.292108 8.168167 0.539725 -0.876059
11 Fe 11 7.285134 8.150275 0.564591 -0.865142
12 Fe 12 7.277836 8.161069 0.561096 -0.883233
13 O 13 3.125148 3.173346 -0.298494 -0.048198
14 O 14 3.119217 3.158880 -0.278097 -0.039663
15 O 15 3.155461 3.171973 -0.327434 -0.016512
16 O 16 3.179960 3.129404 -0.309363 0.050556
17 O 17 3.170175 3.126269 -0.296443 0.043906
18 O 18 3.151476 3.143337 -0.294813 0.008139
19 O 19 3.138325 3.137766 -0.276091 0.000559
20 O 20 3.126772 3.162616 -0.289388 -0.035843
21 O 21 3.101749 3.129883 -0.231632 -0.028134
22 O 22 3.126715 3.132001 -0.258716 -0.005286
23 O 23 3.158168 3.128461 -0.286629 0.029707
24 O 24 3.162949 3.127197 -0.290146 0.035753
# Total charge and spin 117.000000 117.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.631385469857378
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -1222.6313854699
Real energy change = -0.0016275914
Predicted change in energy = -0.0451694676
Scaling factor = 0.0000000000
Step size = 0.2639895590
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 370.799
Convergence check :
Max. step size = 0.2639895590
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0961316890
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0586967795
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0201821154
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.98431484 -1222.5546822449 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 10.99171430 -1224.9716692544 -2.42E+00
3 Broy./Diag. 0.30E+00 10.6 10.97516905 -1220.0709354744 4.90E+00
4 Broy./Diag. 0.30E+00 10.6 0.97331476 -1202.5976754596 1.75E+01
5 Broy./Diag. 0.30E+00 10.6 0.99552877 -1229.0329151709 -2.64E+01
6 Broy./Diag. 0.30E+00 10.6 0.90096139 -1221.3810093064 7.65E+00
7 Broy./Diag. 0.30E+00 10.6 0.93761882 -1217.3364810186 4.04E+00
8 Broy./Diag. 0.30E+00 10.6 0.88970223 -1218.0735099672 -7.37E-01
9 Broy./Diag. 0.30E+00 10.6 0.79256453 -1215.0839494086 2.99E+00
10 Broy./Diag. 0.30E+00 10.6 0.84338947 -1220.7419580527 -5.66E+00
11 Broy./Diag. 0.30E+00 10.6 0.47616452 -1223.4784592099 -2.74E+00
12 Broy./Diag. 0.30E+00 10.6 0.39222122 -1222.7604749443 7.18E-01
13 Broy./Diag. 0.30E+00 10.6 0.04252389 -1221.4153275745 1.35E+00
14 Broy./Diag. 0.30E+00 10.6 0.04606438 -1223.0809188950 -1.67E+00
15 Broy./Diag. 0.30E+00 10.6 0.05379547 -1222.8956439985 1.85E-01
16 Broy./Diag. 0.30E+00 10.6 0.01816594 -1222.6405737409 2.55E-01
17 Broy./Diag. 0.30E+00 10.6 0.02568258 -1222.6709261385 -3.04E-02
18 Broy./Diag. 0.30E+00 10.6 0.01132473 -1222.5798444219 9.11E-02
19 Broy./Diag. 0.30E+00 10.6 0.01176555 -1222.6113509482 -3.15E-02
20 Broy./Diag. 0.30E+00 10.6 0.00903511 -1222.5773368530 3.40E-02
21 Broy./Diag. 0.30E+00 10.6 0.00524793 -1222.6517686290 -7.44E-02
22 Broy./Diag. 0.30E+00 10.6 0.00622967 -1222.6309238643 2.08E-02
23 Broy./Diag. 0.30E+00 10.6 0.00345582 -1222.6049907342 2.59E-02
24 Broy./Diag. 0.30E+00 10.6 0.00360489 -1222.6247037125 -1.97E-02
25 Broy./Diag. 0.30E+00 10.6 0.00150185 -1222.6407750148 -1.61E-02
26 Broy./Diag. 0.30E+00 10.6 0.00136047 -1222.6370963654 3.68E-03
27 Broy./Diag. 0.30E+00 10.6 0.00106289 -1222.6360414069 1.05E-03
28 Broy./Diag. 0.30E+00 10.6 0.00104641 -1222.6456048767 -9.56E-03
29 Broy./Diag. 0.30E+00 10.6 0.00060779 -1222.6437693214 1.84E-03
30 Broy./Diag. 0.30E+00 10.6 0.00029601 -1222.6429550280 8.14E-04
31 Broy./Diag. 0.30E+00 10.6 0.00022894 -1222.6421671125 7.88E-04
32 Broy./Diag. 0.30E+00 10.6 0.00079139 -1222.6443465370 -2.18E-03
33 Broy./Diag. 0.30E+00 10.6 0.00027580 -1222.6434375421 9.09E-04
34 Broy./Diag. 0.30E+00 10.6 0.00031237 -1222.6436667261 -2.29E-04
35 Broy./Diag. 0.30E+00 10.6 0.00030793 -1222.6439269957 -2.60E-04
36 Broy./Diag. 0.30E+00 10.6 0.00009098 -1222.6439873856 -6.04E-05
37 Broy./Diag. 0.30E+00 10.6 0.00005102 -1222.6442718013 -2.84E-04
38 Broy./Diag. 0.30E+00 10.6 0.00009033 -1222.6444123512 -1.41E-04
39 Broy./Diag. 0.30E+00 10.6 0.00008415 -1222.6444301284 -1.78E-05
40 Broy./Diag. 0.30E+00 10.6 0.00002824 -1222.6444410897 -1.10E-05
*** SCF run converged in 40 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000921140
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 611.06595582438410
Hartree energy: 423.18949083619998
Exchange-correlation energy: -168.40867893907398
Dispersion energy: -0.15563967271892
Total energy: -1222.64444108966586
Calculate PDOS at iteration step 3
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 3
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 6.2216657037
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.729709
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.485568 5.488905 0.025527 -0.003337
2 Cu 2 5.480725 5.491134 0.028141 -0.010410
3 Cu 3 5.544182 5.430864 0.024954 0.113319
4 Cu 4 5.491460 5.488730 0.019810 0.002730
5 Cu 5 5.480625 5.488051 0.031324 -0.007425
6 Cu 6 5.433240 5.534315 0.032445 -0.101075
7 Fe 7 8.159773 7.285571 0.554656 0.874202
8 Fe 8 8.150618 7.291189 0.558193 0.859429
9 Fe 9 8.173675 7.281991 0.544334 0.891685
10 Fe 10 7.284539 8.162032 0.553428 -0.877493
11 Fe 11 7.287837 8.155413 0.556751 -0.867576
12 Fe 12 7.281275 8.159179 0.559547 -0.877904
13 O 13 3.118412 3.152707 -0.271118 -0.034295
14 O 14 3.132938 3.165095 -0.298033 -0.032157
15 O 15 3.123378 3.107076 -0.230454 0.016303
16 O 16 3.147198 3.112803 -0.260001 0.034395
17 O 17 3.148765 3.122887 -0.271652 0.025878
18 O 18 3.140179 3.142145 -0.282324 -0.001966
19 O 19 3.150348 3.164761 -0.315108 -0.014413
20 O 20 3.119005 3.165073 -0.284078 -0.046067
21 O 21 3.141492 3.198130 -0.339622 -0.056637
22 O 22 3.168333 3.153505 -0.321837 0.014828
23 O 23 3.177787 3.131996 -0.309783 0.045791
24 O 24 3.178648 3.126450 -0.305098 0.052199
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.644402708431016
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -1222.6444027084
Real energy change = -0.0130172386
Predicted change in energy = -0.0413127939
Scaling factor = 0.0000000000
Step size = 0.2622350072
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 444.505
Convergence check :
Max. step size = 0.2622350072
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0665466526
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0641806580
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0201598814
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.69717830 -1222.4391677593 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.98722406 -1225.0884216123 -2.65E+00
3 Broy./Diag. 0.30E+00 10.6 1.00494601 -1209.7438939869 1.53E+01
4 Broy./Diag. 0.30E+00 10.6 0.92495037 -1219.3813941875 -9.64E+00
5 Broy./Diag. 0.30E+00 10.6 0.93634153 -1220.7503312455 -1.37E+00
6 Broy./Diag. 0.30E+00 10.6 0.88070630 -1219.6938990643 1.06E+00
7 Broy./Diag. 0.30E+00 10.6 0.47562502 -1222.0436927172 -2.35E+00
8 Broy./Diag. 0.30E+00 10.6 0.04987585 -1222.6728178488 -6.29E-01
9 Broy./Diag. 0.30E+00 10.6 0.01287985 -1222.6791797494 -6.36E-03
10 Broy./Diag. 0.30E+00 10.6 0.05966625 -1222.5163482669 1.63E-01
11 Broy./Diag. 0.30E+00 10.6 0.05329864 -1222.7160351078 -2.00E-01
12 Broy./Diag. 0.30E+00 10.6 0.01280437 -1222.4868221693 2.29E-01
13 Broy./Diag. 0.30E+00 10.6 0.00517080 -1222.6482994573 -1.61E-01
14 Broy./Diag. 0.30E+00 10.6 0.00963085 -1222.5982167589 5.01E-02
15 Broy./Diag. 0.30E+00 10.6 0.00204085 -1222.6010340589 -2.82E-03
16 Broy./Diag. 0.30E+00 10.6 0.00450657 -1222.6023878558 -1.35E-03
17 Broy./Diag. 0.30E+00 10.6 0.00112281 -1222.6070934606 -4.71E-03
18 Broy./Diag. 0.30E+00 10.6 0.00132210 -1222.5965401609 1.06E-02
19 Broy./Diag. 0.30E+00 10.6 0.00063677 -1222.6006336261 -4.09E-03
20 Broy./Diag. 0.30E+00 10.6 0.00054478 -1222.5941596290 6.47E-03
21 Broy./Diag. 0.30E+00 10.6 0.00056247 -1222.5966905975 -2.53E-03
22 Broy./Diag. 0.30E+00 10.6 0.00054774 -1222.5964916572 1.99E-04
23 Broy./Diag. 0.30E+00 10.6 0.00016984 -1222.5972993486 -8.08E-04
24 Broy./Diag. 0.30E+00 10.6 0.00037544 -1222.5972983340 1.01E-06
25 Broy./Diag. 0.30E+00 10.6 0.00014405 -1222.5971558811 1.42E-04
26 Broy./Diag. 0.30E+00 10.6 0.00013671 -1222.5971134446 4.24E-05
27 Broy./Diag. 0.30E+00 10.6 0.00011291 -1222.5971396027 -2.62E-05
28 Broy./Diag. 0.30E+00 10.6 0.00008565 -1222.5970987814 4.08E-05
29 Broy./Diag. 0.30E+00 10.6 0.00004570 -1222.5969355707 1.63E-04
30 Broy./Diag. 0.30E+00 10.6 0.00006523 -1222.5969288400 6.73E-06
31 Broy./Diag. 0.30E+00 10.6 0.00002353 -1222.5969758046 -4.70E-05
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000002353029
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 611.19688332351279
Hartree energy: 423.10366877686602
Exchange-correlation energy: -168.40610982300328
Dispersion energy: -0.15584895783222
Total energy: -1222.59697580459488
Calculate PDOS at iteration step 4
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 4
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 6.2904311386
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.882845
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.488526 5.492749 0.018725 -0.004223
2 Cu 2 5.491378 5.493176 0.015446 -0.001798
3 Cu 3 5.528110 5.454372 0.017518 0.073738
4 Cu 4 5.484733 5.499049 0.016218 -0.014316
5 Cu 5 5.490355 5.492246 0.017399 -0.001891
6 Cu 6 5.450250 5.525530 0.024221 -0.075280
7 Fe 7 8.160406 7.248163 0.591431 0.912243
8 Fe 8 8.152178 7.250870 0.596952 0.901308
9 Fe 9 8.160817 7.240165 0.599019 0.920652
10 Fe 10 7.243545 8.160057 0.596398 -0.916512
11 Fe 11 7.295668 8.169876 0.534456 -0.874208
12 Fe 12 7.283304 8.177200 0.539495 -0.893896
13 O 13 3.133634 3.178793 -0.312426 -0.045159
14 O 14 3.135838 3.175667 -0.311505 -0.039830
15 O 15 3.149033 3.154535 -0.303568 -0.005502
16 O 16 3.169615 3.130234 -0.299849 0.039381
17 O 17 3.161068 3.129932 -0.291001 0.031136
18 O 18 3.151508 3.146146 -0.297654 0.005362
19 O 19 3.151457 3.151279 -0.302736 0.000178
20 O 20 3.136138 3.167191 -0.303329 -0.031053
21 O 21 3.136949 3.173893 -0.310841 -0.036944
22 O 22 3.163406 3.154236 -0.317641 0.009170
23 O 23 3.137988 3.118383 -0.256371 0.019604
24 O 24 3.144099 3.116259 -0.260358 0.027840
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.596920529194904
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -1222.5969205292
Real energy change = 0.0474821792
Predicted change in energy = -0.0509134918
Scaling factor = 0.0000000000
Step size = 0.3564095505
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 349.301
Convergence check :
Max. step size = 0.3564095505
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.1064759569
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.1373817342
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0342880867
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.67974991 -1222.4769436914 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.98224842 -1224.6571061861 -2.18E+00
3 Broy./Diag. 0.30E+00 10.6 0.96825338 -1212.5706956443 1.21E+01
4 Broy./Diag. 0.30E+00 10.6 0.89861971 -1221.3153475424 -8.74E+00
5 Broy./Diag. 0.30E+00 10.6 0.87419422 -1221.1562761553 1.59E-01
6 Broy./Diag. 0.30E+00 10.6 0.07124892 -1222.4325467545 -1.28E+00
7 Broy./Diag. 0.30E+00 10.6 0.01113493 -1222.6106007150 -1.78E-01
8 Broy./Diag. 0.30E+00 10.6 0.01889919 -1222.5731513521 3.74E-02
9 Broy./Diag. 0.30E+00 10.6 0.00730462 -1222.7076410206 -1.34E-01
10 Broy./Diag. 0.30E+00 10.6 0.00434002 -1222.6737946607 3.38E-02
11 Broy./Diag. 0.30E+00 10.6 0.00395239 -1222.6651221524 8.67E-03
12 Broy./Diag. 0.30E+00 10.6 0.01108948 -1222.6699222692 -4.80E-03
13 Broy./Diag. 0.30E+00 10.6 0.00261752 -1222.6236195606 4.63E-02
14 Broy./Diag. 0.30E+00 10.6 0.00408950 -1222.6505252492 -2.69E-02
15 Broy./Diag. 0.30E+00 10.6 0.00098965 -1222.6350812100 1.54E-02
16 Broy./Diag. 0.30E+00 10.6 0.00117481 -1222.6481418110 -1.31E-02
17 Broy./Diag. 0.30E+00 10.6 0.00107818 -1222.6385572629 9.58E-03
18 Broy./Diag. 0.30E+00 10.6 0.00074712 -1222.6455291466 -6.97E-03
19 Broy./Diag. 0.30E+00 10.6 0.00050392 -1222.6437092102 1.82E-03
20 Broy./Diag. 0.30E+00 10.6 0.00070085 -1222.6470874692 -3.38E-03
21 Broy./Diag. 0.30E+00 10.6 0.00047729 -1222.6458045345 1.28E-03
22 Broy./Diag. 0.30E+00 10.6 0.00011048 -1222.6463579551 -5.53E-04
23 Broy./Diag. 0.30E+00 10.6 0.00026086 -1222.6462133410 1.45E-04
24 Broy./Diag. 0.30E+00 10.6 0.00045158 -1222.6462572290 -4.39E-05
25 Broy./Diag. 0.30E+00 10.6 0.00008743 -1222.6466745733 -4.17E-04
26 Broy./Diag. 0.30E+00 10.6 0.00017933 -1222.6465306622 1.44E-04
27 Broy./Diag. 0.30E+00 10.6 0.00007639 -1222.6464746962 5.60E-05
28 Broy./Diag. 0.30E+00 10.6 0.00005068 -1222.6461471263 3.28E-04
29 Broy./Diag. 0.30E+00 10.6 0.00004596 -1222.6460666034 8.05E-05
30 Broy./Diag. 0.30E+00 10.6 0.00004095 -1222.6461472560 -8.07E-05
31 Broy./Diag. 0.30E+00 10.6 0.00001726 -1222.6459578510 1.89E-04
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000001970653
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.99029327071617
Hartree energy: 423.23369497820721
Exchange-correlation energy: -168.37857420614182
Dispersion energy: -0.15580276579681
Total energy: -1222.64595785097731
Calculate PDOS at iteration step 5
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 5
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 6.2920048237
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 2.027076
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.491369 5.485467 0.023164 0.005902
2 Cu 2 5.498315 5.484010 0.017675 0.014306
3 Cu 3 5.519843 5.453883 0.026274 0.065960
4 Cu 4 5.483536 5.489328 0.027136 -0.005792
5 Cu 5 5.500373 5.484416 0.015211 0.015957
6 Cu 6 5.437593 5.537585 0.024822 -0.099993
7 Fe 7 8.163391 7.261763 0.574846 0.901628
8 Fe 8 8.155967 7.269042 0.574991 0.886925
9 Fe 9 8.165303 7.255657 0.579041 0.909646
10 Fe 10 7.259167 8.164650 0.576183 -0.905483
11 Fe 11 7.261759 8.152431 0.585810 -0.890672
12 Fe 12 7.258460 8.161451 0.580089 -0.902992
13 O 13 3.129446 3.174807 -0.304253 -0.045361
14 O 14 3.125118 3.163218 -0.288336 -0.038100
15 O 15 3.160207 3.178927 -0.339134 -0.018719
16 O 16 3.185903 3.138797 -0.324700 0.047106
17 O 17 3.177373 3.133052 -0.310425 0.044321
18 O 18 3.159645 3.149741 -0.309386 0.009904
19 O 19 3.148026 3.148418 -0.296444 -0.000392
20 O 20 3.137646 3.169298 -0.306944 -0.031652
21 O 21 3.115152 3.140743 -0.255895 -0.025590
22 O 22 3.137156 3.140091 -0.277247 -0.002936
23 O 23 3.163425 3.132587 -0.296012 0.030837
24 O 24 3.165828 3.130637 -0.296465 0.035191
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.645113493179679
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -1222.6451134932
Real energy change = -0.0481929640
Predicted change in energy = -0.0760223474
Scaling factor = 0.0000000000
Step size = 0.2323141773
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 350.030
Convergence check :
Max. step size = 0.2323141773
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0779908152
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0784890974
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0195344215
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.98211373 -1222.1987535425 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 10.98811812 -1227.8223052304 -5.62E+00
3 Broy./Diag. 0.30E+00 10.6 10.97435127 -1216.5388890932 1.13E+01
4 Broy./Diag. 0.30E+00 10.6 0.98302834 -1201.2548556364 1.53E+01
5 Broy./Diag. 0.30E+00 10.6 0.93974938 -1226.3570427451 -2.51E+01
6 Broy./Diag. 0.30E+00 10.6 0.94646763 -1223.3334275101 3.02E+00
7 Broy./Diag. 0.30E+00 10.6 0.92533790 -1216.8777013441 6.46E+00
8 Broy./Diag. 0.30E+00 10.6 0.89305913 -1220.7767996129 -3.90E+00
9 Broy./Diag. 0.30E+00 10.6 0.77742407 -1216.9078081958 3.87E+00
10 Broy./Diag. 0.30E+00 10.6 0.57807741 -1221.7999035768 -4.89E+00
11 Broy./Diag. 0.30E+00 10.6 0.08171060 -1220.4124948702 1.39E+00
12 Broy./Diag. 0.30E+00 10.6 0.05529725 -1222.4536643447 -2.04E+00
13 Broy./Diag. 0.30E+00 10.6 0.66473284 -1221.6356782289 8.18E-01
14 Broy./Diag. 0.30E+00 10.6 0.69004547 -1223.2346921766 -1.60E+00
15 Broy./Diag. 0.30E+00 10.6 0.04553706 -1221.4360341845 1.80E+00
16 Broy./Diag. 0.30E+00 10.6 0.04347675 -1222.1110719154 -6.75E-01
17 Broy./Diag. 0.30E+00 10.6 0.02441233 -1222.1381198670 -2.70E-02
18 Broy./Diag. 0.30E+00 10.6 0.01733223 -1222.5836657592 -4.46E-01
19 Broy./Diag. 0.30E+00 10.6 0.02345519 -1222.4436818078 1.40E-01
20 Broy./Diag. 0.30E+00 10.6 0.00560920 -1222.4498670498 -6.19E-03
21 Broy./Diag. 0.30E+00 10.6 0.00461909 -1222.4952844708 -4.54E-02
22 Broy./Diag. 0.30E+00 10.7 0.00311056 -1222.4760566666 1.92E-02
23 Broy./Diag. 0.30E+00 10.6 0.00379046 -1222.5109213763 -3.49E-02
24 Broy./Diag. 0.30E+00 10.6 0.00498696 -1222.5164178662 -5.50E-03
25 Broy./Diag. 0.30E+00 10.6 0.00165024 -1222.4964290801 2.00E-02
26 Broy./Diag. 0.30E+00 10.6 0.00392080 -1222.4916121655 4.82E-03
27 Broy./Diag. 0.30E+00 10.6 0.00203745 -1222.4960420691 -4.43E-03
28 Broy./Diag. 0.30E+00 10.6 0.00452006 -1222.5001535177 -4.11E-03
29 Broy./Diag. 0.30E+00 10.6 0.00161765 -1222.4980498521 2.10E-03
30 Broy./Diag. 0.30E+00 10.6 0.00212967 -1222.5000867540 -2.04E-03
31 Broy./Diag. 0.30E+00 10.6 0.00106911 -1222.5014489643 -1.36E-03
32 Broy./Diag. 0.30E+00 10.6 0.00081686 -1222.5073237830 -5.87E-03
33 Broy./Diag. 0.30E+00 10.7 0.00059050 -1222.5057357131 1.59E-03
34 Broy./Diag. 0.30E+00 10.6 0.00030471 -1222.5087989834 -3.06E-03
35 Broy./Diag. 0.30E+00 10.6 0.00043116 -1222.5071657529 1.63E-03
36 Broy./Diag. 0.30E+00 10.6 0.00064331 -1222.5072016509 -3.59E-05
37 Broy./Diag. 0.30E+00 10.6 0.00011020 -1222.5075800536 -3.78E-04
38 Broy./Diag. 0.30E+00 10.6 0.00031600 -1222.5076485079 -6.85E-05
39 Broy./Diag. 0.30E+00 10.6 0.00015238 -1222.5082784571 -6.30E-04
40 Broy./Diag. 0.30E+00 10.6 0.00023051 -1222.5083308227 -5.24E-05
41 Broy./Diag. 0.30E+00 10.6 0.00115952 -1222.5078502122 4.81E-04
42 Broy./Diag. 0.30E+00 10.6 0.00071935 -1222.5058568502 1.99E-03
43 Broy./Diag. 0.30E+00 10.6 0.00131927 -1222.5062788542 -4.22E-04
44 Broy./Diag. 0.30E+00 10.7 0.00043426 -1222.5072080274 -9.29E-04
45 Broy./Diag. 0.30E+00 10.6 0.00014149 -1222.5062105825 9.97E-04
46 Broy./Diag. 0.30E+00 10.6 0.00047585 -1222.5062413145 -3.07E-05
47 Broy./Diag. 0.30E+00 10.6 0.00039669 -1222.5050878055 1.15E-03
48 Broy./Diag. 0.30E+00 10.6 0.00067410 -1222.5055189054 -4.31E-04
49 Broy./Diag. 0.30E+00 10.6 0.00061076 -1222.5059068196 -3.88E-04
50 Broy./Diag. 0.30E+00 10.6 0.00210345 -1222.5056060209 3.01E-04
51 Broy./Diag. 0.30E+00 10.6 0.00084281 -1222.5040844695 1.52E-03
52 Broy./Diag. 0.30E+00 10.6 0.00098326 -1222.5047819663 -6.97E-04
53 Broy./Diag. 0.30E+00 10.6 0.00051311 -1222.5049076130 -1.26E-04
54 Broy./Diag. 0.30E+00 10.6 0.00034447 -1222.5060797293 -1.17E-03
55 Broy./Diag. 0.30E+00 10.6 0.00022578 -1222.5057374240 3.42E-04
56 Broy./Diag. 0.30E+00 10.7 0.00023342 -1222.5060725118 -3.35E-04
57 Broy./Diag. 0.30E+00 10.6 0.00028489 -1222.5059791455 9.34E-05
58 Broy./Diag. 0.30E+00 10.6 0.00035783 -1222.5065888835 -6.10E-04
59 Broy./Diag. 0.30E+00 10.6 0.00048339 -1222.5069023739 -3.13E-04
60 Broy./Diag. 0.30E+00 10.6 0.00007942 -1222.5074515834 -5.49E-04
61 Broy./Diag. 0.30E+00 10.7 0.00005421 -1222.5071530557 2.99E-04
62 Broy./Diag. 0.30E+00 10.6 0.00016064 -1222.5072801045 -1.27E-04
63 Broy./Diag. 0.30E+00 10.6 0.00010116 -1222.5074656148 -1.86E-04
64 Broy./Diag. 0.30E+00 10.6 0.00002681 -1222.5073705680 9.50E-05
*** SCF run converged in 64 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000692663
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 611.73376383735717
Hartree energy: 422.76952318217315
Exchange-correlation energy: -168.51956264020862
Dispersion energy: -0.15552580654781
Total energy: -1222.50737056796788
Calculate PDOS at iteration step 6
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 6
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 6.1753028315
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.076033
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.496735 5.482923 0.020342 0.013811
2 Cu 2 5.487322 5.485841 0.026837 0.001481
3 Cu 3 5.554880 5.426846 0.018274 0.128033
4 Cu 4 5.496279 5.485576 0.018145 0.010704
5 Cu 5 5.493831 5.488292 0.017876 0.005539
6 Cu 6 5.442449 5.534132 0.023420 -0.091683
7 Fe 7 8.164317 7.317902 0.517781 0.846415
8 Fe 8 8.152984 7.328161 0.518855 0.824824
9 Fe 9 8.182531 7.315016 0.502453 0.867515
10 Fe 10 7.310964 8.159661 0.529374 -0.848697
11 Fe 11 7.290957 8.159049 0.549994 -0.868092
12 Fe 12 7.279440 8.167489 0.553071 -0.888048
13 O 13 3.110762 3.133158 -0.243920 -0.022396
14 O 14 3.129857 3.156259 -0.286116 -0.026401
15 O 15 3.106791 3.078750 -0.185541 0.028041
16 O 16 3.143886 3.105108 -0.248995 0.038778
17 O 17 3.124504 3.124350 -0.248855 0.000154
18 O 18 3.121870 3.141485 -0.263355 -0.019615
19 O 19 3.145773 3.154987 -0.300760 -0.009214
20 O 20 3.104649 3.149128 -0.253777 -0.044479
21 O 21 3.145020 3.189353 -0.334373 -0.044332
22 O 22 3.161367 3.147220 -0.308586 0.014147
23 O 23 3.177943 3.136585 -0.314527 0.041358
24 O 24 3.174890 3.132729 -0.307619 0.042160
# Total charge and spin 117.000000 117.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.507340728022882
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -1222.5073407280
Real energy change = 0.1377727652
Predicted change in energy = -0.0682753317
Scaling factor = 0.0000000000
Step size = 0.3176046985
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 701.499
Convergence check :
Max. step size = 0.3176046985
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.1320027600
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.1652321360
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0538098799
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 7
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.7 0.77010921 -1222.2703346321 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.98684353 -1224.6202820033 -2.35E+00
3 Broy./Diag. 0.30E+00 10.6 1.01597315 -1214.1054171710 1.05E+01
4 Broy./Diag. 0.30E+00 10.6 0.92829042 -1219.1380287719 -5.03E+00
5 Broy./Diag. 0.30E+00 10.6 0.93675818 -1220.6559825093 -1.52E+00
6 Broy./Diag. 0.30E+00 10.6 0.82925115 -1220.3986903719 2.57E-01
7 Broy./Diag. 0.30E+00 10.6 0.82711534 -1223.2328514991 -2.83E+00
8 Broy./Diag. 0.30E+00 10.6 0.05801232 -1222.2281062535 1.00E+00
9 Broy./Diag. 0.30E+00 10.6 0.03807693 -1222.7102342663 -4.82E-01
10 Broy./Diag. 0.30E+00 10.6 0.06380919 -1222.3358060914 3.74E-01
11 Broy./Diag. 0.30E+00 10.6 0.01536255 -1222.6580403006 -3.22E-01
12 Broy./Diag. 0.30E+00 10.7 0.02761994 -1222.5368406657 1.21E-01
13 Broy./Diag. 0.30E+00 10.6 0.01198659 -1222.6212926479 -8.45E-02
14 Broy./Diag. 0.30E+00 10.6 0.02124173 -1222.5984864001 2.28E-02
15 Broy./Diag. 0.30E+00 10.6 0.00408132 -1222.6513134625 -5.28E-02
16 Broy./Diag. 0.30E+00 10.6 0.00895157 -1222.5989001041 5.24E-02
17 Broy./Diag. 0.30E+00 10.6 0.00296261 -1222.6508155714 -5.19E-02
18 Broy./Diag. 0.30E+00 10.6 0.00241506 -1222.6281309855 2.27E-02
19 Broy./Diag. 0.30E+00 10.6 0.00098137 -1222.6359639300 -7.83E-03
20 Broy./Diag. 0.30E+00 10.6 0.00120499 -1222.6394914743 -3.53E-03
21 Broy./Diag. 0.30E+00 10.6 0.00045722 -1222.6368627796 2.63E-03
22 Broy./Diag. 0.30E+00 10.6 0.00063284 -1222.6365666064 2.96E-04
23 Broy./Diag. 0.30E+00 10.6 0.00028925 -1222.6336478170 2.92E-03
24 Broy./Diag. 0.30E+00 10.6 0.00030857 -1222.6358971406 -2.25E-03
25 Broy./Diag. 0.30E+00 10.6 0.00012979 -1222.6358731524 2.40E-05
26 Broy./Diag. 0.30E+00 10.6 0.00013496 -1222.6360439276 -1.71E-04
27 Broy./Diag. 0.30E+00 10.6 0.00023212 -1222.6356912375 3.53E-04
28 Broy./Diag. 0.30E+00 10.6 0.00018875 -1222.6361592681 -4.68E-04
29 Broy./Diag. 0.30E+00 10.6 0.00009882 -1222.6358943663 2.65E-04
30 Broy./Diag. 0.30E+00 10.6 0.00005291 -1222.6356001811 2.94E-04
31 Broy./Diag. 0.30E+00 10.6 0.00003121 -1222.6356337930 -3.36E-05
32 Broy./Diag. 0.30E+00 10.6 0.00001975 -1222.6356942519 -6.05E-05
*** SCF run converged in 32 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000001305935
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 611.08740705218747
Hartree energy: 423.17266836205800
Exchange-correlation energy: -168.40450441117281
Dispersion energy: -0.15569612033857
Total energy: -1222.63569425187507
Calculate PDOS at iteration step 7
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 7
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 6.2413297925
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 2.798469
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.484943 5.492929 0.022128 -0.007986
2 Cu 2 5.485649 5.496660 0.017692 -0.011011
3 Cu 3 5.542891 5.436078 0.021031 0.106813
4 Cu 4 5.483646 5.496937 0.019417 -0.013290
5 Cu 5 5.486704 5.483907 0.029389 0.002797
6 Cu 6 5.440296 5.525769 0.033934 -0.085473
7 Fe 7 8.160770 7.273333 0.565897 0.887437
8 Fe 8 8.150605 7.281266 0.568129 0.869339
9 Fe 9 8.167943 7.265756 0.566301 0.902187
10 Fe 10 7.279025 8.162441 0.558534 -0.883416
11 Fe 11 7.281107 8.155617 0.563276 -0.874510
12 Fe 12 7.274152 8.160801 0.565047 -0.886649
13 O 13 3.129032 3.173727 -0.302759 -0.044695
14 O 14 3.132577 3.171945 -0.304523 -0.039368
15 O 15 3.134560 3.132221 -0.266781 0.002339
16 O 16 3.153814 3.114003 -0.267817 0.039811
17 O 17 3.177013 3.140314 -0.317326 0.036699
18 O 18 3.161817 3.152485 -0.314301 0.009332
19 O 19 3.145514 3.146804 -0.292318 -0.001291
20 O 20 3.123576 3.161821 -0.285396 -0.038245
21 O 21 3.138287 3.181868 -0.320155 -0.043581
22 O 22 3.163942 3.153894 -0.317836 0.010047
23 O 23 3.146332 3.119244 -0.265576 0.027088
24 O 24 3.155806 3.120180 -0.275986 0.035626
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.635704284954272
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -1222.6357042850
Real energy change = -0.1283635569
Predicted change in energy = -0.1718052235
Scaling factor = 0.0000000000
Step size = 0.3060164688
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 360.609
Convergence check :
Max. step size = 0.3060164688
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.1042490052
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.1126392166
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0251678338
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
Step is scaled; Scaling factor = 0.63718
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.98348848 -1222.1124167900 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 1.21218048 -1219.4783744332 2.63E+00
3 Broy./Diag. 0.30E+00 10.6 1.05663853 -1208.0252498737 1.15E+01
4 Broy./Diag. 0.30E+00 10.6 1.00271680 -1212.2321925973 -4.21E+00
5 Broy./Diag. 0.30E+00 10.6 0.98675115 -1240.2513936141 -2.80E+01
6 Broy./Diag. 0.30E+00 10.6 0.97302426 -1218.0952953228 2.22E+01
7 Broy./Diag. 0.30E+00 10.6 0.96301965 -1224.1365723769 -6.04E+00
8 Broy./Diag. 0.30E+00 10.6 0.89464222 -1222.2164339812 1.92E+00
9 Broy./Diag. 0.30E+00 10.6 0.88363837 -1221.9335172448 2.83E-01
10 Broy./Diag. 0.30E+00 10.6 0.19187799 -1223.4366461817 -1.50E+00
11 Broy./Diag. 0.30E+00 10.6 0.36548509 -1223.0048278921 4.32E-01
12 Broy./Diag. 0.30E+00 10.6 0.41390073 -1222.9954358341 9.39E-03
13 Broy./Diag. 0.30E+00 10.6 0.12779607 -1221.6470993569 1.35E+00
14 Broy./Diag. 0.30E+00 10.6 0.05776779 -1222.2045554835 -5.57E-01
15 Broy./Diag. 0.30E+00 10.6 0.08822767 -1222.9899905788 -7.85E-01
16 Broy./Diag. 0.30E+00 10.6 0.02142040 -1222.4226133985 5.67E-01
17 Broy./Diag. 0.30E+00 10.6 0.01015631 -1222.4437547434 -2.11E-02
18 Broy./Diag. 0.30E+00 10.6 0.00706154 -1222.4548795783 -1.11E-02
19 Broy./Diag. 0.30E+00 10.6 0.00936803 -1222.5414268260 -8.65E-02
20 Broy./Diag. 0.30E+00 10.6 0.00707798 -1222.5110343602 3.04E-02
21 Broy./Diag. 0.30E+00 10.8 0.01248771 -1222.5535637283 -4.25E-02
22 Broy./Diag. 0.30E+00 10.6 0.00309573 -1222.5159928431 3.76E-02
23 Broy./Diag. 0.30E+00 10.6 0.00659423 -1222.5040366129 1.20E-02
24 Broy./Diag. 0.30E+00 10.6 0.00642457 -1222.5105138284 -6.48E-03
25 Broy./Diag. 0.30E+00 10.6 0.00400520 -1222.5643303644 -5.38E-02
26 Broy./Diag. 0.30E+00 10.6 0.00337684 -1222.5483782668 1.60E-02
27 Broy./Diag. 0.30E+00 10.6 0.00331471 -1222.5741324724 -2.58E-02
28 Broy./Diag. 0.30E+00 10.6 0.00229558 -1222.5582998028 1.58E-02
29 Broy./Diag. 0.30E+00 10.6 0.00036525 -1222.5510710606 7.23E-03
30 Broy./Diag. 0.30E+00 10.6 0.00068405 -1222.5466411373 4.43E-03
31 Broy./Diag. 0.30E+00 10.6 0.00037784 -1222.5391615658 7.48E-03
32 Broy./Diag. 0.30E+00 10.6 0.00248210 -1222.5360224787 3.14E-03
33 Broy./Diag. 0.30E+00 10.6 0.00074598 -1222.5363638477 -3.41E-04
34 Broy./Diag. 0.30E+00 10.6 0.00032987 -1222.5371113790 -7.48E-04
35 Broy./Diag. 0.30E+00 10.6 0.00117288 -1222.5375563402 -4.45E-04
36 Broy./Diag. 0.30E+00 10.6 0.00105835 -1222.5363814695 1.17E-03
37 Broy./Diag. 0.30E+00 10.6 0.00041500 -1222.5353181333 1.06E-03
38 Broy./Diag. 0.30E+00 10.6 0.00039851 -1222.5353005831 1.76E-05
39 Broy./Diag. 0.30E+00 10.6 0.00041928 -1222.5362545481 -9.54E-04
40 Broy./Diag. 0.30E+00 10.6 0.00010691 -1222.5366734153 -4.19E-04
41 Broy./Diag. 0.30E+00 10.6 0.00017868 -1222.5374088350 -7.35E-04
42 Broy./Diag. 0.30E+00 10.6 0.00039990 -1222.5372054178 2.03E-04
43 Broy./Diag. 0.30E+00 10.6 0.00023345 -1222.5347821176 2.42E-03
44 Broy./Diag. 0.30E+00 10.6 0.00010301 -1222.5370844864 -2.30E-03
45 Broy./Diag. 0.30E+00 10.6 0.00027931 -1222.5365915413 4.93E-04
46 Broy./Diag. 0.30E+00 10.6 0.00016303 -1222.5356520518 9.39E-04
47 Broy./Diag. 0.30E+00 10.6 0.00017073 -1222.5358723173 -2.20E-04
48 Broy./Diag. 0.30E+00 10.6 0.00012000 -1222.5359325236 -6.02E-05
49 Broy./Diag. 0.30E+00 10.6 0.00009664 -1222.5354771942 4.55E-04
50 Broy./Diag. 0.30E+00 10.6 0.00012373 -1222.5359838508 -5.07E-04
51 Broy./Diag. 0.30E+00 10.6 0.00016015 -1222.5359822264 1.62E-06
52 Broy./Diag. 0.30E+00 10.6 0.00001828 -1222.5359677116 1.45E-05
*** SCF run converged in 52 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000002564202
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 611.42949329500334
Hartree energy: 422.96182729813739
Exchange-correlation energy: -168.43582890431088
Dispersion energy: -0.15589027836188
Total energy: -1222.53596771155867
Calculate PDOS at iteration step 8
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 8
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 6.3021580614
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.424538
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.495531 5.488496 0.015973 0.007035
2 Cu 2 5.513474 5.480202 0.006325 0.033272
3 Cu 3 5.510647 5.463967 0.025385 0.046680
4 Cu 4 5.488199 5.485062 0.026739 0.003137
5 Cu 5 5.525380 5.480965 -0.006345 0.044415
6 Cu 6 5.439744 5.546206 0.014050 -0.106463
7 Fe 7 8.161564 7.252779 0.585657 0.908785
8 Fe 8 8.152963 7.257577 0.589461 0.895386
9 Fe 9 8.166884 7.248734 0.584382 0.918150
10 Fe 10 7.250469 8.163968 0.585562 -0.913499
11 Fe 11 7.305691 8.152884 0.541425 -0.847193
12 Fe 12 7.287898 8.170815 0.541286 -0.882917
13 O 13 3.132317 3.175646 -0.307962 -0.043329
14 O 14 3.123836 3.155293 -0.279129 -0.031458
15 O 15 3.168470 3.204034 -0.372505 -0.035564
16 O 16 3.197832 3.150371 -0.348203 0.047461
17 O 17 3.133549 3.123566 -0.257116 0.009983
18 O 18 3.132187 3.142332 -0.274518 -0.010145
19 O 19 3.146370 3.150543 -0.296913 -0.004173
20 O 20 3.145063 3.179121 -0.324184 -0.034058
21 O 21 3.105991 3.116190 -0.222182 -0.010199
22 O 22 3.127061 3.131652 -0.258712 -0.004591
23 O 23 3.139674 3.147149 -0.286823 -0.007475
24 O 24 3.149205 3.132447 -0.281652 0.016758
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.535963350968359
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -1222.5359633510
Real energy change = 0.0997409340
Predicted change in energy = -0.1210036801
Scaling factor = 0.6371845741
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 572.506
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.1298522324
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.1275768839
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0428956314
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.97207951 -1222.3631060776 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 1.35500547 -1221.6169230474 7.46E-01
3 Broy./Diag. 0.30E+00 10.6 1.32323150 -1218.3705225739 3.25E+00
4 Broy./Diag. 0.30E+00 10.6 1.00651941 -1233.6679195649 -1.53E+01
5 Broy./Diag. 0.30E+00 10.6 0.96443295 -1221.5451052476 1.21E+01
6 Broy./Diag. 0.30E+00 10.6 0.93426513 -1223.3964525535 -1.85E+00
7 Broy./Diag. 0.30E+00 10.6 0.73891877 -1218.7428071645 4.65E+00
8 Broy./Diag. 0.30E+00 10.6 0.58415422 -1224.7252825456 -5.98E+00
9 Broy./Diag. 0.30E+00 10.6 0.16964184 -1221.6922422480 3.03E+00
10 Broy./Diag. 0.30E+00 10.6 0.08272924 -1221.6756977884 1.65E-02
11 Broy./Diag. 0.30E+00 10.6 0.11659171 -1222.6515536177 -9.76E-01
12 Broy./Diag. 0.30E+00 10.6 0.02912144 -1222.5604924487 9.11E-02
13 Broy./Diag. 0.30E+00 10.6 0.01663385 -1222.3732137255 1.87E-01
14 Broy./Diag. 0.30E+00 10.6 0.01456504 -1222.9138905257 -5.41E-01
15 Broy./Diag. 0.30E+00 10.6 0.00318170 -1222.6708979379 2.43E-01
16 Broy./Diag. 0.30E+00 10.6 0.00233158 -1222.6787721472 -7.87E-03
17 Broy./Diag. 0.30E+00 10.6 0.00484752 -1222.6775153429 1.26E-03
18 Broy./Diag. 0.30E+00 10.6 0.00064047 -1222.6438983983 3.36E-02
19 Broy./Diag. 0.30E+00 10.6 0.00081093 -1222.6586720493 -1.48E-02
20 Broy./Diag. 0.30E+00 10.6 0.00066143 -1222.6571561643 1.52E-03
21 Broy./Diag. 0.30E+00 10.6 0.00048281 -1222.6597374149 -2.58E-03
22 Broy./Diag. 0.30E+00 10.6 0.00033307 -1222.6580794417 1.66E-03
23 Broy./Diag. 0.30E+00 10.6 0.00011897 -1222.6581748773 -9.54E-05
24 Broy./Diag. 0.30E+00 10.6 0.00022904 -1222.6590994482 -9.25E-04
25 Broy./Diag. 0.30E+00 10.6 0.00012459 -1222.6599188687 -8.19E-04
26 Broy./Diag. 0.30E+00 10.6 0.00013151 -1222.6593051124 6.14E-04
27 Broy./Diag. 0.30E+00 10.6 0.00009328 -1222.6594050595 -9.99E-05
28 Broy./Diag. 0.30E+00 10.6 0.00007668 -1222.6594529609 -4.79E-05
29 Broy./Diag. 0.30E+00 10.6 0.00005176 -1222.6593802743 7.27E-05
30 Broy./Diag. 0.30E+00 10.6 0.00001743 -1222.6591245831 2.56E-04
*** SCF run converged in 30 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000001848045
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.92969042103141
Hartree energy: 423.27287711500242
Exchange-correlation energy: -168.37033033229088
Dispersion energy: -0.15579265767460
Total energy: -1222.65912458311982
Calculate PDOS at iteration step 9
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 9
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 6.2848066448
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 2.268114
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.492569 5.482968 0.024463 0.009602
2 Cu 2 5.495213 5.480404 0.024383 0.014809
3 Cu 3 5.522994 5.450245 0.026761 0.072749
4 Cu 4 5.487802 5.486340 0.025858 0.001462
5 Cu 5 5.495634 5.489797 0.014569 0.005837
6 Cu 6 5.437503 5.538314 0.024183 -0.100810
7 Fe 7 8.165855 7.267186 0.566959 0.898668
8 Fe 8 8.158605 7.273621 0.567775 0.884984
9 Fe 9 8.162318 7.253746 0.583935 0.908572
10 Fe 10 7.266024 8.163681 0.570296 -0.897657
11 Fe 11 7.254465 8.152461 0.593074 -0.897997
12 Fe 12 7.255002 8.159022 0.585976 -0.904020
13 O 13 3.122859 3.159369 -0.282228 -0.036511
14 O 14 3.129691 3.160008 -0.289699 -0.030317
15 O 15 3.153174 3.162149 -0.315323 -0.008975
16 O 16 3.173223 3.132543 -0.305766 0.040680
17 O 17 3.156889 3.124435 -0.281324 0.032454
18 O 18 3.148793 3.146436 -0.295229 0.002357
19 O 19 3.151884 3.160640 -0.312524 -0.008756
20 O 20 3.130535 3.169782 -0.300318 -0.039247
21 O 21 3.123059 3.163376 -0.286435 -0.040316
22 O 22 3.147127 3.143379 -0.290506 0.003747
23 O 23 3.187586 3.144712 -0.332298 0.042873
24 O 24 3.181197 3.135384 -0.316581 0.045813
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.659196923184936
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = -1222.6591969232
Real energy change = -0.1232335722
Predicted change in energy = -0.1154706191
Scaling factor = 0.6371845741
Step size = 0.2734130231
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 339.434
Convergence check :
Max. step size = 0.2734130231
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0891044271
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0295246597
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0097710463
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 10
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.98292600 -1222.3788620247 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 9.10937045 -1221.7064013685 6.72E-01
3 Broy./Diag. 0.30E+00 10.6 9.04485845 -1203.8321763233 1.79E+01
4 Broy./Diag. 0.30E+00 10.6 1.10580284 -1217.4573946447 -1.36E+01
5 Broy./Diag. 0.30E+00 10.6 0.94027951 -1244.7785446886 -2.73E+01
6 Broy./Diag. 0.30E+00 10.6 0.98245411 -1226.0499801631 1.87E+01
7 Broy./Diag. 0.30E+00 10.6 0.94807899 -1212.2340312756 1.38E+01
8 Broy./Diag. 0.30E+00 10.6 0.89973447 -1225.8139985160 -1.36E+01
9 Broy./Diag. 0.30E+00 10.6 0.87674647 -1225.9788402543 -1.65E-01
10 Broy./Diag. 0.30E+00 10.6 0.48292822 -1222.0262550855 3.95E+00
11 Broy./Diag. 0.30E+00 10.6 0.83338757 -1223.0949924944 -1.07E+00
12 Broy./Diag. 0.30E+00 10.6 0.82397771 -1217.8003921596 5.29E+00
13 Broy./Diag. 0.30E+00 10.6 0.09501864 -1221.4017010870 -3.60E+00
14 Broy./Diag. 0.30E+00 10.6 0.08532715 -1222.0316416664 -6.30E-01
15 Broy./Diag. 0.30E+00 10.6 0.10965393 -1222.2926500134 -2.61E-01
16 Broy./Diag. 0.30E+00 10.6 0.02828472 -1222.1244379910 1.68E-01
17 Broy./Diag. 0.30E+00 10.7 0.02592335 -1222.5018912090 -3.77E-01
18 Broy./Diag. 0.30E+00 10.6 0.02706067 -1222.6514033920 -1.50E-01
19 Broy./Diag. 0.30E+00 10.6 0.00941993 -1222.4595133345 1.92E-01
20 Broy./Diag. 0.30E+00 10.6 0.00362718 -1222.5340423610 -7.45E-02
21 Broy./Diag. 0.30E+00 10.6 0.01066041 -1222.6147962256 -8.08E-02
22 Broy./Diag. 0.30E+00 10.7 0.00469630 -1222.5440703355 7.07E-02
23 Broy./Diag. 0.30E+00 10.6 0.00831656 -1222.5487293160 -4.66E-03
24 Broy./Diag. 0.30E+00 10.6 0.00597790 -1222.5971823054 -4.85E-02
25 Broy./Diag. 0.30E+00 10.6 0.00243689 -1222.5797546670 1.74E-02
26 Broy./Diag. 0.30E+00 10.6 0.00193374 -1222.5894794087 -9.72E-03
27 Broy./Diag. 0.30E+00 10.6 0.00114678 -1222.5942668577 -4.79E-03
28 Broy./Diag. 0.30E+00 10.7 0.00238108 -1222.5968753692 -2.61E-03
29 Broy./Diag. 0.30E+00 10.6 0.00068020 -1222.5971455341 -2.70E-04
30 Broy./Diag. 0.30E+00 10.6 0.00102579 -1222.5950751099 2.07E-03
31 Broy./Diag. 0.30E+00 10.6 0.00125072 -1222.5923117288 2.76E-03
32 Broy./Diag. 0.30E+00 10.6 0.00058326 -1222.5902154856 2.10E-03
33 Broy./Diag. 0.30E+00 10.7 0.00126827 -1222.5878588082 2.36E-03
34 Broy./Diag. 0.30E+00 10.6 0.00047125 -1222.5870451752 8.14E-04
35 Broy./Diag. 0.30E+00 10.6 0.00020187 -1222.5868738317 1.71E-04
36 Broy./Diag. 0.30E+00 10.6 0.00025461 -1222.5860494197 8.24E-04
37 Broy./Diag. 0.30E+00 10.6 0.00025633 -1222.5862808910 -2.31E-04
38 Broy./Diag. 0.30E+00 10.6 0.00061769 -1222.5877596871 -1.48E-03
39 Broy./Diag. 0.30E+00 10.6 0.00036385 -1222.5895687545 -1.81E-03
40 Broy./Diag. 0.30E+00 10.6 0.00014723 -1222.5928993110 -3.33E-03
41 Broy./Diag. 0.30E+00 10.6 0.00008791 -1222.5928666636 3.26E-05
42 Broy./Diag. 0.30E+00 10.6 0.00046626 -1222.5925367895 3.30E-04
43 Broy./Diag. 0.30E+00 10.6 0.00010091 -1222.5939509694 -1.41E-03
44 Broy./Diag. 0.30E+00 10.6 0.00005851 -1222.5929132070 1.04E-03
45 Broy./Diag. 0.30E+00 10.6 0.00003170 -1222.5930955744 -1.82E-04
46 Broy./Diag. 0.30E+00 10.6 0.00005439 -1222.5932278210 -1.32E-04
47 Broy./Diag. 0.30E+00 10.6 0.00013298 -1222.5931535314 7.43E-05
48 Broy./Diag. 0.30E+00 10.6 0.00004665 -1222.5931813084 -2.78E-05
49 Broy./Diag. 0.30E+00 10.6 0.00001192 -1222.5931661267 1.52E-05
*** SCF run converged in 49 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000868613
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 611.30289706385452
Hartree energy: 423.04158932851681
Exchange-correlation energy: -168.44644162023465
Dispersion energy: -0.15564175982928
Total energy: -1222.59316612667499
Calculate PDOS at iteration step 10
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 10
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 6.2307097978
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.245432
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.477321 5.489941 0.032738 -0.012620
2 Cu 2 5.485267 5.500265 0.014468 -0.014998
3 Cu 3 5.569838 5.415841 0.014321 0.153997
4 Cu 4 5.480130 5.502862 0.017007 -0.022732
5 Cu 5 5.483384 5.474770 0.041847 0.008614
6 Cu 6 5.434541 5.534158 0.031300 -0.099617
7 Fe 7 8.163422 7.289917 0.546661 0.873504
8 Fe 8 8.147406 7.292544 0.560050 0.854862
9 Fe 9 8.169221 7.293791 0.536989 0.875430
10 Fe 10 7.294830 8.159325 0.545845 -0.864495
11 Fe 11 7.288937 8.163633 0.547429 -0.874696
12 Fe 12 7.288915 8.164119 0.546966 -0.875205
13 O 13 3.141287 3.193237 -0.334523 -0.051950
14 O 14 3.132079 3.178407 -0.310486 -0.046328
15 O 15 3.117990 3.114937 -0.232928 0.003053
16 O 16 3.150265 3.107712 -0.257977 0.042553
17 O 17 3.204928 3.153036 -0.357964 0.051892
18 O 18 3.148537 3.141451 -0.289988 0.007087
19 O 19 3.126842 3.114139 -0.240981 0.012704
20 O 20 3.118792 3.153609 -0.272402 -0.034817
21 O 21 3.144617 3.183837 -0.328455 -0.039220
22 O 22 3.158964 3.154406 -0.313370 0.004558
23 O 23 3.113494 3.098878 -0.212372 0.014616
24 O 24 3.158993 3.125184 -0.284176 0.033809
# Total charge and spin 117.000000 117.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.593130640669187
-------- Informations at step = 10 ------------
Optimization Method = BFGS
Total Energy = -1222.5931306407
Real energy change = 0.0660662825
Predicted change in energy = -0.0269497035
Scaling factor = 0.6371845741
Step size = 0.2711341376
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 541.796
Convergence check :
Max. step size = 0.2711341376
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0855098313
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.1165766398
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0387869082
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 11
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.76264608 -1222.4943728283 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 2.13019968 -1228.0855137703 -5.59E+00
3 Broy./Diag. 0.30E+00 10.6 2.09113161 -1206.2193736368 2.19E+01
4 Broy./Diag. 0.30E+00 10.6 0.94650484 -1215.2106055810 -8.99E+00
5 Broy./Diag. 0.30E+00 10.6 0.91577247 -1210.6076611754 4.60E+00
6 Broy./Diag. 0.30E+00 10.6 0.91685734 -1224.2253181172 -1.36E+01
7 Broy./Diag. 0.30E+00 10.6 0.89490709 -1220.4553151578 3.77E+00
8 Broy./Diag. 0.30E+00 10.6 0.06213969 -1221.2248513932 -7.70E-01
9 Broy./Diag. 0.30E+00 10.6 0.01114997 -1222.2674958022 -1.04E+00
10 Broy./Diag. 0.30E+00 10.6 0.01603692 -1222.3359464460 -6.85E-02
11 Broy./Diag. 0.30E+00 10.6 0.01120073 -1222.6313827587 -2.95E-01
12 Broy./Diag. 0.30E+00 10.6 0.01296125 -1222.6612681122 -2.99E-02
13 Broy./Diag. 0.30E+00 10.6 0.00467113 -1222.6096846887 5.16E-02
14 Broy./Diag. 0.30E+00 10.6 0.00484332 -1222.6643929439 -5.47E-02
15 Broy./Diag. 0.30E+00 10.6 0.00383049 -1222.7005822333 -3.62E-02
16 Broy./Diag. 0.30E+00 10.6 0.00190662 -1222.6289921779 7.16E-02
17 Broy./Diag. 0.30E+00 10.6 0.00096245 -1222.6612071275 -3.22E-02
18 Broy./Diag. 0.30E+00 10.6 0.00045299 -1222.6584001526 2.81E-03
19 Broy./Diag. 0.30E+00 10.6 0.00033939 -1222.6595263523 -1.13E-03
20 Broy./Diag. 0.30E+00 10.6 0.00021478 -1222.6553881344 4.14E-03
21 Broy./Diag. 0.30E+00 10.6 0.00026294 -1222.6562601336 -8.72E-04
22 Broy./Diag. 0.30E+00 10.6 0.00039194 -1222.6578057640 -1.55E-03
23 Broy./Diag. 0.30E+00 10.6 0.00006727 -1222.6559514359 1.85E-03
24 Broy./Diag. 0.30E+00 10.6 0.00012593 -1222.6558590644 9.24E-05
25 Broy./Diag. 0.30E+00 10.6 0.00009636 -1222.6565137468 -6.55E-04
26 Broy./Diag. 0.30E+00 10.6 0.00011739 -1222.6562656622 2.48E-04
27 Broy./Diag. 0.30E+00 10.6 0.00004252 -1222.6565723966 -3.07E-04
28 Broy./Diag. 0.30E+00 10.6 0.00003456 -1222.6563841730 1.88E-04
29 Broy./Diag. 0.30E+00 10.6 0.00005325 -1222.6563896292 -5.46E-06
30 Broy./Diag. 0.30E+00 10.6 0.00002914 -1222.6565818095 -1.92E-04
*** SCF run converged in 30 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000001019196
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 611.01020183779633
Hartree energy: 423.22284342987814
Exchange-correlation energy: -168.39841026724429
Dispersion energy: -0.15564767243459
Total energy: -1222.65658180948117
Calculate PDOS at iteration step 11
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 11
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 6.2139832370
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 2.479991
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.482874 5.493759 0.023368 -0.010885
2 Cu 2 5.487432 5.491272 0.021296 -0.003839
3 Cu 3 5.543627 5.431027 0.025346 0.112600
4 Cu 4 5.481165 5.495779 0.023056 -0.014614
5 Cu 5 5.486575 5.482864 0.030561 0.003712
6 Cu 6 5.436572 5.527706 0.035722 -0.091134
7 Fe 7 8.157841 7.278278 0.563882 0.879563
8 Fe 8 8.151053 7.285320 0.563627 0.865733
9 Fe 9 8.165440 7.282838 0.551722 0.882602
10 Fe 10 7.281736 8.161214 0.557049 -0.879478
11 Fe 11 7.280403 8.152037 0.567560 -0.871634
12 Fe 12 7.282489 8.161773 0.555738 -0.879284
13 O 13 3.126793 3.176353 -0.303147 -0.049560
14 O 14 3.127579 3.168970 -0.296549 -0.041391
15 O 15 3.135952 3.138503 -0.274455 -0.002551
16 O 16 3.162424 3.119297 -0.281722 0.043127
17 O 17 3.180192 3.136432 -0.316624 0.043760
18 O 18 3.169864 3.156121 -0.325984 0.013743
19 O 19 3.145288 3.144878 -0.290167 0.000410
20 O 20 3.126730 3.163970 -0.290700 -0.037240
21 O 21 3.131308 3.171127 -0.302435 -0.039820
22 O 22 3.154464 3.148387 -0.302851 0.006077
23 O 23 3.154236 3.121252 -0.275488 0.032984
24 O 24 3.147963 3.110844 -0.258806 0.037119
# Total charge and spin 117.000000 117.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.656510533143546
-------- Informations at step = 11 ------------
Optimization Method = BFGS
Total Energy = -1222.6565105331
Real energy change = -0.0633798925
Predicted change in energy = -0.0850809427
Scaling factor = 0.6371845741
Step size = 0.1628361817
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 339.178
Convergence check :
Max. step size = 0.1628361817
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0642734625
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0494245000
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0150884427
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 12
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.98541439 -1222.3298849897 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 14.10563442 -1213.9407966007 8.39E+00
3 Broy./Diag. 0.30E+00 10.6 13.99710926 -1231.9817746254 -1.80E+01
4 Broy./Diag. 0.30E+00 10.6 1.02766780 -1221.6579097258 1.03E+01
5 Broy./Diag. 0.30E+00 10.6 0.99144733 -1226.7908017777 -5.13E+00
6 Broy./Diag. 0.30E+00 10.6 0.99383019 -1219.3366540637 7.45E+00
7 Broy./Diag. 0.30E+00 10.6 0.90686932 -1236.1255724892 -1.68E+01
8 Broy./Diag. 0.30E+00 10.6 0.91179322 -1219.4837155601 1.66E+01
9 Broy./Diag. 0.30E+00 10.6 0.90308652 -1219.6612320694 -1.78E-01
10 Broy./Diag. 0.30E+00 10.6 0.86745654 -1224.3552400131 -4.69E+00
11 Broy./Diag. 0.30E+00 10.6 0.93723753 -1225.1415224918 -7.86E-01
12 Broy./Diag. 0.30E+00 10.6 0.93405647 -1221.6649204979 3.48E+00
13 Broy./Diag. 0.30E+00 10.6 0.85630040 -1217.9685959172 3.70E+00
14 Broy./Diag. 0.30E+00 10.6 0.87785302 -1220.0994493051 -2.13E+00
15 Broy./Diag. 0.30E+00 10.6 0.86746408 -1220.9109355094 -8.11E-01
16 Broy./Diag. 0.30E+00 10.6 0.78770396 -1222.4993483605 -1.59E+00
17 Broy./Diag. 0.30E+00 10.6 0.55457981 -1222.2520586201 2.47E-01
18 Broy./Diag. 0.30E+00 10.6 0.11590317 -1222.2029794450 4.91E-02
19 Broy./Diag. 0.30E+00 10.6 0.15273986 -1221.8525886682 3.50E-01
20 Broy./Diag. 0.30E+00 10.6 0.10921625 -1222.9485547145 -1.10E+00
21 Broy./Diag. 0.30E+00 10.6 0.19492926 -1222.3638638074 5.85E-01
22 Broy./Diag. 0.30E+00 10.6 0.15041562 -1222.8432521596 -4.79E-01
23 Broy./Diag. 0.30E+00 10.6 0.20737593 -1222.6316980016 2.12E-01
24 Broy./Diag. 0.30E+00 10.6 0.43060580 -1222.6621993552 -3.05E-02
25 Broy./Diag. 0.30E+00 10.6 0.04277783 -1222.2747903892 3.87E-01
26 Broy./Diag. 0.30E+00 10.6 0.03739873 -1222.2577766037 1.70E-02
27 Broy./Diag. 0.30E+00 10.6 0.04321818 -1222.1989421206 5.88E-02
28 Broy./Diag. 0.30E+00 10.6 0.08055230 -1222.3320088962 -1.33E-01
29 Broy./Diag. 0.30E+00 10.6 0.04226109 -1222.6539619425 -3.22E-01
30 Broy./Diag. 0.30E+00 10.6 0.08356318 -1222.6740039979 -2.00E-02
31 Broy./Diag. 0.30E+00 10.6 0.37076765 -1222.7069451490 -3.29E-02
32 Broy./Diag. 0.30E+00 10.6 0.07785217 -1222.5709289042 1.36E-01
33 Broy./Diag. 0.30E+00 10.6 0.15714607 -1222.7364039246 -1.65E-01
34 Broy./Diag. 0.30E+00 10.6 0.37817144 -1222.4190247887 3.17E-01
35 Broy./Diag. 0.30E+00 10.6 0.20848152 -1222.7648522382 -3.46E-01
36 Broy./Diag. 0.30E+00 10.6 0.13749930 -1222.5118390242 2.53E-01
37 Broy./Diag. 0.30E+00 10.6 0.56783851 -1222.5334610243 -2.16E-02
38 Broy./Diag. 0.30E+00 10.6 0.45017618 -1222.5473705560 -1.39E-02
39 Broy./Diag. 0.30E+00 10.6 0.17759489 -1222.7111612526 -1.64E-01
40 Broy./Diag. 0.30E+00 10.6 0.61422087 -1222.7795320924 -6.84E-02
41 Broy./Diag. 0.30E+00 10.6 0.73543405 -1222.4376415230 3.42E-01
42 Broy./Diag. 0.30E+00 10.6 0.03187386 -1222.2496567225 1.88E-01
43 Broy./Diag. 0.30E+00 10.6 0.06098137 -1222.4156730030 -1.66E-01
44 Broy./Diag. 0.30E+00 10.6 0.02397086 -1222.2903208610 1.25E-01
45 Broy./Diag. 0.30E+00 10.6 0.04194632 -1222.4456734847 -1.55E-01
46 Broy./Diag. 0.30E+00 10.6 0.25046999 -1222.4931189194 -4.74E-02
47 Broy./Diag. 0.30E+00 10.7 0.11269158 -1222.2904381180 2.03E-01
48 Broy./Diag. 0.30E+00 10.6 0.26189887 -1222.4119486005 -1.22E-01
49 Broy./Diag. 0.30E+00 10.6 0.04464417 -1222.5377784841 -1.26E-01
50 Broy./Diag. 0.30E+00 10.6 0.09452809 -1222.6822602889 -1.44E-01
51 Broy./Diag. 0.30E+00 10.6 0.05038288 -1222.7544901251 -7.22E-02
52 Broy./Diag. 0.30E+00 10.6 0.15343721 -1222.7365050643 1.80E-02
53 Broy./Diag. 0.30E+00 10.6 0.58980204 -1222.9762397925 -2.40E-01
54 Broy./Diag. 0.30E+00 10.6 0.58691596 -1222.5634881685 4.13E-01
55 Broy./Diag. 0.30E+00 10.6 0.58473654 -1222.7209264896 -1.57E-01
56 Broy./Diag. 0.30E+00 10.6 0.58467195 -1222.6273568106 9.36E-02
57 Broy./Diag. 0.30E+00 10.6 0.71371770 -1222.5640018289 6.34E-02
58 Broy./Diag. 0.30E+00 10.6 0.81312136 -1222.0154800209 5.49E-01
59 Broy./Diag. 0.30E+00 10.6 0.01066962 -1222.6363780032 -6.21E-01
60 Broy./Diag. 0.30E+00 10.6 0.14864194 -1222.4492618843 1.87E-01
61 Broy./Diag. 0.30E+00 10.6 0.82786422 -1222.2431192008 2.06E-01
62 Broy./Diag. 0.30E+00 10.6 0.09508308 -1222.4517133616 -2.09E-01
63 Broy./Diag. 0.30E+00 10.6 0.05809089 -1222.6592503044 -2.08E-01
64 Broy./Diag. 0.30E+00 10.6 0.01148988 -1222.8076800019 -1.48E-01
65 Broy./Diag. 0.30E+00 10.6 0.02090868 -1222.8780147103 -7.03E-02
66 Broy./Diag. 0.30E+00 10.6 0.81426934 -1222.6176623992 2.60E-01
67 Broy./Diag. 0.30E+00 10.6 0.84678263 -1220.9364321991 1.68E+00
68 Broy./Diag. 0.30E+00 10.6 0.83802553 -1220.8584569257 7.80E-02
69 Broy./Diag. 0.30E+00 10.6 0.02175152 -1221.6934596182 -8.35E-01
70 Broy./Diag. 0.30E+00 10.6 0.57697458 -1221.5661525547 1.27E-01
71 Broy./Diag. 0.30E+00 10.6 0.05872723 -1221.3381988801 2.28E-01
72 Broy./Diag. 0.30E+00 10.6 0.58245096 -1221.7647319203 -4.27E-01
73 Broy./Diag. 0.30E+00 10.6 0.73969504 -1222.3092107965 -5.44E-01
74 Broy./Diag. 0.30E+00 10.6 0.23332026 -1222.3881632499 -7.90E-02
75 Broy./Diag. 0.30E+00 10.6 0.06902234 -1222.5149457659 -1.27E-01
76 Broy./Diag. 0.30E+00 10.6 0.66864029 -1222.4280417570 8.69E-02
77 Broy./Diag. 0.30E+00 10.6 0.58981796 -1222.5642774336 -1.36E-01
78 Broy./Diag. 0.30E+00 10.6 0.12521719 -1222.6752230877 -1.11E-01
79 Broy./Diag. 0.30E+00 10.6 0.05549401 -1222.5499621462 1.25E-01
80 Broy./Diag. 0.30E+00 10.6 0.02071399 -1222.5036529131 4.63E-02
81 Broy./Diag. 0.30E+00 10.7 0.09423749 -1222.4853312676 1.83E-02
82 Broy./Diag. 0.30E+00 10.6 0.01607634 -1222.4352432962 5.01E-02
83 Broy./Diag. 0.30E+00 10.6 0.04807500 -1222.4229486195 1.23E-02
84 Broy./Diag. 0.30E+00 10.6 0.05304968 -1222.4467387648 -2.38E-02
85 Broy./Diag. 0.30E+00 10.6 0.03999214 -1222.5159289872 -6.92E-02
86 Broy./Diag. 0.30E+00 10.6 0.59753130 -1222.5544336351 -3.85E-02
87 Broy./Diag. 0.30E+00 10.6 0.59772633 -1222.4684248156 8.60E-02
88 Broy./Diag. 0.30E+00 10.6 0.04133020 -1222.5973749926 -1.29E-01
89 Broy./Diag. 0.30E+00 10.6 0.07665007 -1222.5786379830 1.87E-02
90 Broy./Diag. 0.30E+00 10.6 0.07043695 -1222.6634812745 -8.48E-02
91 Broy./Diag. 0.30E+00 10.6 0.04376967 -1222.6299860169 3.35E-02
92 Broy./Diag. 0.30E+00 10.6 0.06540186 -1222.6569989872 -2.70E-02
93 Broy./Diag. 0.30E+00 10.6 0.03150784 -1222.5971118463 5.99E-02
94 Broy./Diag. 0.30E+00 10.6 0.58999499 -1222.6105299377 -1.34E-02
95 Broy./Diag. 0.30E+00 10.6 0.59112659 -1222.4916090122 1.19E-01
96 Broy./Diag. 0.30E+00 10.6 0.05403955 -1222.5858887212 -9.43E-02
97 Broy./Diag. 0.30E+00 10.6 0.01049313 -1222.5279920071 5.79E-02
98 Broy./Diag. 0.30E+00 10.6 0.02458753 -1222.5497325854 -2.17E-02
99 Broy./Diag. 0.30E+00 10.6 0.58510936 -1222.5558242560 -6.09E-03
100 Broy./Diag. 0.30E+00 10.6 0.58472490 -1222.3891136770 1.67E-01
101 Broy./Diag. 0.30E+00 10.6 0.05338680 -1222.6262202498 -2.37E-01
102 Broy./Diag. 0.30E+00 10.6 0.08893960 -1222.5641784699 6.20E-02
103 Broy./Diag. 0.30E+00 10.6 0.05997134 -1222.5487876947 1.54E-02
104 Broy./Diag. 0.30E+00 10.6 0.01176332 -1222.5178365970 3.10E-02
105 Broy./Diag. 0.30E+00 10.6 0.06503450 -1222.5403079909 -2.25E-02
106 Broy./Diag. 0.30E+00 10.6 0.01495748 -1222.4908690765 4.94E-02
107 Broy./Diag. 0.30E+00 10.6 0.04134577 -1222.4984381842 -7.57E-03
108 Broy./Diag. 0.30E+00 10.6 0.02761754 -1222.4986051891 -1.67E-04
109 Broy./Diag. 0.30E+00 10.6 0.59357182 -1222.5156266318 -1.70E-02
110 Broy./Diag. 0.30E+00 10.6 0.59385681 -1222.3467607145 1.69E-01
111 Broy./Diag. 0.30E+00 10.6 0.01794522 -1222.5228983484 -1.76E-01
112 Broy./Diag. 0.30E+00 10.6 0.10707706 -1222.5170472282 5.85E-03
113 Broy./Diag. 0.30E+00 10.6 0.10883327 -1222.5057357523 1.13E-02
114 Broy./Diag. 0.30E+00 10.6 0.05193341 -1222.5047297489 1.01E-03
115 Broy./Diag. 0.30E+00 10.6 0.03693549 -1222.5196367935 -1.49E-02
116 Broy./Diag. 0.30E+00 10.6 0.08115765 -1222.5016828203 1.80E-02
117 Broy./Diag. 0.30E+00 10.6 0.07727213 -1222.5188890808 -1.72E-02
118 Broy./Diag. 0.30E+00 10.6 0.02845229 -1222.5993933693 -8.05E-02
119 Broy./Diag. 0.30E+00 10.6 0.05980963 -1222.5487338384 5.07E-02
120 Broy./Diag. 0.30E+00 10.6 0.03240845 -1222.5687260497 -2.00E-02
121 Broy./Diag. 0.30E+00 10.6 0.15544745 -1222.5630849325 5.64E-03
122 Broy./Diag. 0.30E+00 10.6 0.02606833 -1222.5786687612 -1.56E-02
123 Broy./Diag. 0.30E+00 10.6 0.02123503 -1222.5883542613 -9.69E-03
124 Broy./Diag. 0.30E+00 10.6 0.05001318 -1222.5820128074 6.34E-03
125 Broy./Diag. 0.30E+00 10.6 0.01277772 -1222.5285659790 5.34E-02
126 Broy./Diag. 0.30E+00 10.6 0.02441658 -1222.6089908391 -8.04E-02
127 Broy./Diag. 0.30E+00 10.6 0.04338306 -1222.5594718274 4.95E-02
128 Broy./Diag. 0.30E+00 10.6 0.59497752 -1222.5480574616 1.14E-02
Leaving inner SCF loop after reaching 128 steps.
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000002108995
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 611.17413645037936
Hartree energy: 423.13471531231414
Exchange-correlation energy: -168.36541893976042
Dispersion energy: -0.15592115791068
Total energy: -1222.54805746155648
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
Calculate PDOS at iteration step 12
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 12
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 6.4510945366
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.997682
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.500590 5.470769 0.028641 0.029822
2 Cu 2 5.521660 5.469653 0.008687 0.052007
3 Cu 3 5.497351 5.484107 0.018541 0.013244
4 Cu 4 5.495161 5.478066 0.026773 0.017096
5 Cu 5 5.627816 5.463113 -0.090929 0.164703
6 Cu 6 5.437108 5.552848 0.010044 -0.115740
7 Fe 7 8.200475 6.495646 1.303879 1.704829
8 Fe 8 8.168326 7.276144 0.555531 0.892182
9 Fe 9 7.594194 8.135901 0.269905 -0.541707
10 Fe 10 7.264676 8.156945 0.578379 -0.892269
11 Fe 11 7.693839 8.162735 0.143425 -0.468896
12 Fe 12 7.257119 8.170010 0.572871 -0.912891
13 O 13 3.093695 2.994501 -0.088196 0.099194
14 O 14 3.135863 3.141825 -0.277688 -0.005961
15 O 15 3.182868 3.173774 -0.356642 0.009095
16 O 16 3.178247 3.147206 -0.325453 0.031041
17 O 17 3.085713 3.159336 -0.245049 -0.073622
18 O 18 3.110443 3.133842 -0.244284 -0.023399
19 O 19 3.169626 3.123978 -0.293604 0.045648
20 O 20 3.133621 3.178701 -0.312323 -0.045080
21 O 21 3.105663 3.167279 -0.272941 -0.061616
22 O 22 3.138665 3.132638 -0.271302 0.006027
23 O 23 3.197908 3.183169 -0.381077 0.014739
24 O 24 3.209371 3.147816 -0.357187 0.061555
# Total charge and spin 117.000000 117.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1220.525671220153754
-------- Informations at step = 12 ------------
Optimization Method = BFGS
Total Energy = -1220.5256712202
Real energy change = 2.1308393130
Predicted change in energy = -0.0426507008
Scaling factor = 0.6371845741
Step size = 0.3066590570
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 1380.460
Convergence check :
Max. step size = 0.3066590570
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.1070338950
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.3438126177
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0728346016
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 13
--------------------------
Step is scaled; Scaling factor = 0.36228
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 37.22382061 -1220.2172121510 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 54.70258426 -1149.9141081626 7.03E+01
3 Broy./Diag. 0.30E+00 10.6 53.61100288 -1122.7360637511 2.72E+01
4 Broy./Diag. 0.30E+00 10.6 13.29458625 -1117.8828094455 4.85E+00
5 Broy./Diag. 0.30E+00 10.6 1.52698678 -1142.3898932449 -2.45E+01
6 Broy./Diag. 0.30E+00 10.6 2.82623469 -1174.4214578010 -3.20E+01
7 Broy./Diag. 0.30E+00 10.6 1.11497076 -1150.6921375827 2.37E+01
8 Broy./Diag. 0.30E+00 10.6 1.03437899 -1176.0673268330 -2.54E+01
9 Broy./Diag. 0.30E+00 10.6 1.02019281 -1184.1213198260 -8.05E+00
10 Broy./Diag. 0.30E+00 10.6 0.94237579 -1184.5771369961 -4.56E-01
11 Broy./Diag. 0.30E+00 10.6 1.04301970 -1213.5288995686 -2.90E+01
12 Broy./Diag. 0.30E+00 10.6 1.00675438 -1209.0469195200 4.48E+00
13 Broy./Diag. 0.30E+00 10.6 0.94724914 -1218.3545492026 -9.31E+00
14 Broy./Diag. 0.30E+00 10.6 0.90076194 -1221.5278317531 -3.17E+00
15 Broy./Diag. 0.30E+00 10.6 0.91457383 -1219.1206938550 2.41E+00
16 Broy./Diag. 0.30E+00 10.6 0.88665179 -1219.8879244533 -7.67E-01
17 Broy./Diag. 0.30E+00 10.6 0.90830685 -1215.5334432934 4.35E+00
18 Broy./Diag. 0.30E+00 10.6 0.89989808 -1213.2667020973 2.27E+00
19 Broy./Diag. 0.30E+00 10.6 0.62828456 -1225.0862194549 -1.18E+01
20 Broy./Diag. 0.30E+00 10.6 0.79261436 -1224.1103220599 9.76E-01
21 Broy./Diag. 0.30E+00 10.6 0.18284078 -1222.7137829207 1.40E+00
22 Broy./Diag. 0.30E+00 10.6 0.83183042 -1224.5351974096 -1.82E+00
23 Broy./Diag. 0.30E+00 10.6 0.85520138 -1223.9265570242 6.09E-01
24 Broy./Diag. 0.30E+00 10.6 0.91910742 -1224.4106291391 -4.84E-01
25 Broy./Diag. 0.30E+00 10.6 0.75568321 -1222.9057324450 1.50E+00
26 Broy./Diag. 0.30E+00 10.6 0.77671951 -1222.6003979357 3.05E-01
27 Broy./Diag. 0.30E+00 10.6 0.19613479 -1222.4719481698 1.28E-01
28 Broy./Diag. 0.30E+00 10.6 0.47045883 -1223.5993838724 -1.13E+00
29 Broy./Diag. 0.30E+00 10.6 0.81419719 -1221.5418638760 2.06E+00
30 Broy./Diag. 0.30E+00 10.6 0.07145496 -1221.5036407467 3.82E-02
31 Broy./Diag. 0.30E+00 10.6 0.81032412 -1222.0969976296 -5.93E-01
32 Broy./Diag. 0.30E+00 10.6 0.79041881 -1221.5455425215 5.51E-01
33 Broy./Diag. 0.30E+00 10.6 0.88252731 -1221.1712133396 3.74E-01
34 Broy./Diag. 0.30E+00 10.6 0.76265432 -1223.1704034868 -2.00E+00
35 Broy./Diag. 0.30E+00 10.6 0.79433480 -1222.2986486919 8.72E-01
36 Broy./Diag. 0.30E+00 10.6 0.79590146 -1222.7399626368 -4.41E-01
37 Broy./Diag. 0.30E+00 10.6 0.77943315 -1223.5504202787 -8.10E-01
38 Broy./Diag. 0.30E+00 10.6 0.74346000 -1222.4853036733 1.07E+00
39 Broy./Diag. 0.30E+00 10.6 0.82592286 -1222.6093095407 -1.24E-01
40 Broy./Diag. 0.30E+00 10.6 0.54188809 -1222.1354825375 4.74E-01
41 Broy./Diag. 0.30E+00 10.6 0.68447080 -1223.0047266960 -8.69E-01
42 Broy./Diag. 0.30E+00 10.6 0.76706176 -1221.6560863103 1.35E+00
43 Broy./Diag. 0.30E+00 10.6 0.23523010 -1222.5368457035 -8.81E-01
44 Broy./Diag. 0.30E+00 10.6 0.38311502 -1222.3614984324 1.75E-01
45 Broy./Diag. 0.30E+00 10.6 0.72079689 -1222.6895130891 -3.28E-01
46 Broy./Diag. 0.30E+00 10.6 0.80786225 -1221.5880707355 1.10E+00
47 Broy./Diag. 0.30E+00 10.6 0.72128413 -1221.6103197389 -2.22E-02
48 Broy./Diag. 0.30E+00 10.6 0.72013985 -1222.9615214587 -1.35E+00
49 Broy./Diag. 0.30E+00 10.6 0.78333922 -1222.0721355007 8.89E-01
50 Broy./Diag. 0.30E+00 10.6 0.54491148 -1222.2205941214 -1.48E-01
51 Broy./Diag. 0.30E+00 10.6 0.64576680 -1223.2592810117 -1.04E+00
52 Broy./Diag. 0.30E+00 10.6 0.80103646 -1221.7466376324 1.51E+00
53 Broy./Diag. 0.30E+00 10.6 0.34545286 -1222.5036745430 -7.57E-01
54 Broy./Diag. 0.30E+00 10.6 0.39171056 -1222.1886672772 3.15E-01
55 Broy./Diag. 0.30E+00 10.6 0.74573719 -1222.5488742299 -3.60E-01
56 Broy./Diag. 0.30E+00 10.6 0.68894251 -1222.4196498385 1.29E-01
57 Broy./Diag. 0.30E+00 10.6 0.32998883 -1222.3109287490 1.09E-01
58 Broy./Diag. 0.30E+00 10.6 0.63410491 -1222.6077927333 -2.97E-01
59 Broy./Diag. 0.30E+00 10.6 0.68826282 -1221.3717456749 1.24E+00
60 Broy./Diag. 0.30E+00 10.6 0.30065048 -1222.3003851981 -9.29E-01
61 Broy./Diag. 0.30E+00 10.6 0.70274023 -1222.4052587758 -1.05E-01
62 Broy./Diag. 0.30E+00 10.6 0.75923685 -1221.7343340981 6.71E-01
63 Broy./Diag. 0.30E+00 10.6 0.66082600 -1222.3474521660 -6.13E-01
64 Broy./Diag. 0.30E+00 10.6 0.67943934 -1222.6213509383 -2.74E-01
65 Broy./Diag. 0.30E+00 10.6 0.56841786 -1222.2844708283 3.37E-01
66 Broy./Diag. 0.30E+00 10.6 0.32754335 -1222.2744192097 1.01E-02
67 Broy./Diag. 0.30E+00 10.6 0.12083890 -1222.2342642458 4.02E-02
68 Broy./Diag. 0.30E+00 10.6 0.38950678 -1222.2077777042 2.65E-02
69 Broy./Diag. 0.30E+00 10.6 0.69489176 -1221.9966477394 2.11E-01
70 Broy./Diag. 0.30E+00 10.6 0.63622849 -1222.2533139777 -2.57E-01
71 Broy./Diag. 0.30E+00 10.6 0.58617382 -1222.5427781114 -2.89E-01
72 Broy./Diag. 0.30E+00 10.6 0.50668037 -1221.7130302515 8.30E-01
73 Broy./Diag. 0.30E+00 10.6 0.21807612 -1222.1266470688 -4.14E-01
74 Broy./Diag. 0.30E+00 10.6 0.09988131 -1222.6550063353 -5.28E-01
75 Broy./Diag. 0.30E+00 10.6 0.49992304 -1222.0722868430 5.83E-01
76 Broy./Diag. 0.30E+00 10.6 0.72152283 -1221.8683138381 2.04E-01
77 Broy./Diag. 0.30E+00 10.6 0.70307335 -1222.2424877713 -3.74E-01
78 Broy./Diag. 0.30E+00 10.6 0.61339210 -1222.3866557197 -1.44E-01
79 Broy./Diag. 0.30E+00 10.6 0.45889012 -1222.0986346422 2.88E-01
80 Broy./Diag. 0.30E+00 10.6 0.57217249 -1222.2839727716 -1.85E-01
81 Broy./Diag. 0.30E+00 10.6 0.47164145 -1222.0065295264 2.77E-01
82 Broy./Diag. 0.30E+00 10.6 0.17713832 -1222.3117883658 -3.05E-01
83 Broy./Diag. 0.30E+00 10.6 0.21106697 -1222.0956113801 2.16E-01
84 Broy./Diag. 0.30E+00 10.6 0.32079779 -1222.2970625045 -2.01E-01
85 Broy./Diag. 0.30E+00 10.6 0.17045974 -1222.3084512733 -1.14E-02
86 Broy./Diag. 0.30E+00 10.6 0.24153067 -1222.2715276582 3.69E-02
87 Broy./Diag. 0.30E+00 10.6 0.24793887 -1222.2036936773 6.78E-02
88 Broy./Diag. 0.30E+00 10.6 0.45958733 -1222.2739033340 -7.02E-02
89 Broy./Diag. 0.30E+00 10.6 0.48781487 -1222.3989930469 -1.25E-01
90 Broy./Diag. 0.30E+00 10.6 0.16034133 -1222.1788708570 2.20E-01
91 Broy./Diag. 0.30E+00 10.6 0.10868973 -1222.0892124476 8.97E-02
92 Broy./Diag. 0.30E+00 10.6 0.08074621 -1222.2246480362 -1.35E-01
93 Broy./Diag. 0.30E+00 10.6 0.37815996 -1222.0985795453 1.26E-01
94 Broy./Diag. 0.30E+00 10.6 0.42846417 -1221.9204176107 1.78E-01
95 Broy./Diag. 0.30E+00 10.6 0.37950146 -1222.1555552438 -2.35E-01
96 Broy./Diag. 0.30E+00 10.6 0.35937536 -1222.2972997327 -1.42E-01
97 Broy./Diag. 0.30E+00 10.6 0.21548737 -1222.1633813830 1.34E-01
98 Broy./Diag. 0.30E+00 10.6 0.13322655 -1221.9006840978 2.63E-01
99 Broy./Diag. 0.30E+00 10.6 0.36989217 -1222.3349763756 -4.34E-01
100 Broy./Diag. 0.30E+00 10.6 0.23413590 -1222.2652467770 6.97E-02
101 Broy./Diag. 0.30E+00 10.6 0.32308211 -1222.3929165335 -1.28E-01
102 Broy./Diag. 0.30E+00 10.6 0.36237500 -1221.8650523698 5.28E-01
103 Broy./Diag. 0.30E+00 10.6 0.26490582 -1222.2514520794 -3.86E-01
104 Broy./Diag. 0.30E+00 10.6 0.24807328 -1222.2217091383 2.97E-02
105 Broy./Diag. 0.30E+00 10.6 0.13821147 -1222.1598590955 6.19E-02
106 Broy./Diag. 0.30E+00 10.6 0.09397726 -1222.1389656660 2.09E-02
107 Broy./Diag. 0.30E+00 10.6 0.14742049 -1222.2490906334 -1.10E-01
108 Broy./Diag. 0.30E+00 10.6 0.06761348 -1222.2095697362 3.95E-02
109 Broy./Diag. 0.30E+00 10.6 0.10684708 -1222.1112427371 9.83E-02
110 Broy./Diag. 0.30E+00 10.6 0.12786264 -1222.2006536507 -8.94E-02
111 Broy./Diag. 0.30E+00 10.6 0.15987105 -1222.2372866277 -3.66E-02
112 Broy./Diag. 0.30E+00 10.6 0.28450633 -1222.2880893784 -5.08E-02
113 Broy./Diag. 0.30E+00 10.6 0.32779275 -1222.1028193847 1.85E-01
114 Broy./Diag. 0.30E+00 10.6 0.24300555 -1222.3255565035 -2.23E-01
115 Broy./Diag. 0.30E+00 10.6 0.37853009 -1222.2793835040 4.62E-02
116 Broy./Diag. 0.30E+00 10.6 0.17646697 -1222.1435457830 1.36E-01
117 Broy./Diag. 0.30E+00 10.6 0.45039285 -1222.0746382225 6.89E-02
118 Broy./Diag. 0.30E+00 10.6 0.56294191 -1222.2768219886 -2.02E-01
119 Broy./Diag. 0.30E+00 10.6 0.17954226 -1222.3075960013 -3.08E-02
120 Broy./Diag. 0.30E+00 10.6 0.31442169 -1221.9517012165 3.56E-01
121 Broy./Diag. 0.30E+00 10.7 0.10408301 -1222.1926823024 -2.41E-01
122 Broy./Diag. 0.30E+00 10.6 0.22409316 -1222.3531827082 -1.61E-01
123 Broy./Diag. 0.30E+00 10.6 0.08525477 -1222.2896704948 6.35E-02
124 Broy./Diag. 0.30E+00 10.6 0.20812464 -1222.2633860136 2.63E-02
125 Broy./Diag. 0.30E+00 10.6 0.23221646 -1222.2673379546 -3.95E-03
126 Broy./Diag. 0.30E+00 10.6 0.12297615 -1222.1619487292 1.05E-01
127 Broy./Diag. 0.30E+00 10.6 0.34922252 -1222.1811808336 -1.92E-02
128 Broy./Diag. 0.30E+00 10.6 0.38655805 -1222.2079187080 -2.67E-02
Leaving inner SCF loop after reaching 128 steps.
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000004732924
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 611.97717329369652
Hartree energy: 422.67605512374246
Exchange-correlation energy: -168.36931242224736
Dispersion energy: -0.15626560288117
Total energy: -1222.20791870802873
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
Calculate PDOS at iteration step 13
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 13
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 1.2502428985
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.001384
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.507026 5.493605 -0.000631 0.013421
2 Cu 2 5.484152 5.492033 0.023815 -0.007881
3 Cu 3 5.496404 5.493770 0.009826 0.002634
4 Cu 4 5.508374 5.508159 -0.016533 0.000215
5 Cu 5 5.541676 5.633502 -0.175178 -0.091826
6 Cu 6 5.544599 5.517539 -0.062138 0.027060
7 Fe 7 7.850231 7.658541 0.491228 0.191691
8 Fe 8 7.732300 7.919867 0.347833 -0.187567
9 Fe 9 7.859942 7.764462 0.375597 0.095480
10 Fe 10 7.616186 7.688182 0.695631 -0.071996
11 Fe 11 7.766302 7.654192 0.579506 0.112111
12 Fe 12 7.582343 7.671527 0.746130 -0.089184
13 O 13 3.076382 3.054146 -0.130528 0.022236
14 O 14 3.113415 3.127035 -0.240450 -0.013620
15 O 15 3.212280 3.214337 -0.426617 -0.002056
16 O 16 3.149521 3.152155 -0.301676 -0.002634
17 O 17 2.962938 2.940307 0.096755 0.022631
18 O 18 3.062367 3.078197 -0.140563 -0.015830
19 O 19 3.178217 3.164372 -0.342589 0.013845
20 O 20 3.168242 3.173994 -0.342236 -0.005752
21 O 21 3.058597 3.048461 -0.107058 0.010137
22 O 22 3.126622 3.128745 -0.255368 -0.002123
23 O 23 3.196735 3.222739 -0.419475 -0.026004
24 O 24 3.205147 3.200133 -0.405281 0.005014
# Total charge and spin 117.000000 117.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1221.997504364374663
-------- Informations at step = 13 ------------
Optimization Method = BFGS
Total Energy = -1221.9975043644
Real energy change = -1.4718331442
Predicted change in energy = -0.1109199429
Scaling factor = 0.3622826497
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 1382.057
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.1048261038
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.2576608683
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0788889262
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 14
--------------------------
Step is scaled; Scaling factor = 0.98135
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 3.98768759 -1221.9548790089 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 20.31934074 -1198.4957241807 2.35E+01
3 Broy./Diag. 0.30E+00 10.6 20.31220913 -1190.6622206921 7.83E+00
4 Broy./Diag. 0.30E+00 10.6 1.19459113 -1228.9527488161 -3.83E+01
5 Broy./Diag. 0.30E+00 10.6 1.03581966 -1222.3409809494 6.61E+00
6 Broy./Diag. 0.30E+00 10.6 0.93849511 -1215.3511234195 6.99E+00
7 Broy./Diag. 0.30E+00 10.6 0.90764982 -1233.5214785712 -1.82E+01
8 Broy./Diag. 0.30E+00 10.6 0.92550094 -1217.3040781364 1.62E+01
9 Broy./Diag. 0.30E+00 10.6 0.91344130 -1219.3673616893 -2.06E+00
10 Broy./Diag. 0.30E+00 10.6 0.90003623 -1220.4753368146 -1.11E+00
11 Broy./Diag. 0.30E+00 10.6 0.94317438 -1223.1134899964 -2.64E+00
12 Broy./Diag. 0.30E+00 10.6 0.92542853 -1216.5352524179 6.58E+00
13 Broy./Diag. 0.30E+00 10.6 0.76330784 -1220.2318354778 -3.70E+00
14 Broy./Diag. 0.30E+00 10.6 0.76683863 -1224.6656902357 -4.43E+00
15 Broy./Diag. 0.30E+00 10.6 0.84853998 -1224.6171433815 4.85E-02
16 Broy./Diag. 0.30E+00 10.6 0.86332158 -1223.9402423429 6.77E-01
17 Broy./Diag. 0.30E+00 10.6 0.89171774 -1222.6702000040 1.27E+00
18 Broy./Diag. 0.30E+00 10.6 0.82862392 -1222.1011898226 5.69E-01
19 Broy./Diag. 0.30E+00 10.6 0.81131791 -1222.4866006009 -3.85E-01
20 Broy./Diag. 0.30E+00 10.6 0.87095033 -1223.2982147311 -8.12E-01
21 Broy./Diag. 0.30E+00 10.6 0.78196639 -1223.4450627336 -1.47E-01
22 Broy./Diag. 0.30E+00 10.6 0.29101267 -1223.5612802976 -1.16E-01
23 Broy./Diag. 0.30E+00 10.6 0.39319993 -1222.6105585264 9.51E-01
24 Broy./Diag. 0.30E+00 10.6 0.52696305 -1222.8869152131 -2.76E-01
25 Broy./Diag. 0.30E+00 10.6 0.66382114 -1222.2275314823 6.59E-01
26 Broy./Diag. 0.30E+00 10.6 0.16980949 -1223.0388503669 -8.11E-01
27 Broy./Diag. 0.30E+00 10.6 0.41776187 -1222.4872800570 5.52E-01
28 Broy./Diag. 0.30E+00 10.6 0.31177227 -1222.9551171397 -4.68E-01
29 Broy./Diag. 0.30E+00 10.6 0.31349457 -1222.8029773204 1.52E-01
30 Broy./Diag. 0.30E+00 10.6 0.33100071 -1222.0991577178 7.04E-01
31 Broy./Diag. 0.30E+00 10.6 0.31242494 -1222.6155819337 -5.16E-01
32 Broy./Diag. 0.30E+00 10.6 0.19798547 -1222.5891064936 2.65E-02
33 Broy./Diag. 0.30E+00 10.6 0.07714898 -1222.5702043789 1.89E-02
34 Broy./Diag. 0.30E+00 10.6 0.11346617 -1222.4955669281 7.46E-02
35 Broy./Diag. 0.30E+00 10.6 0.11573537 -1222.5306367403 -3.51E-02
36 Broy./Diag. 0.30E+00 10.6 0.07041894 -1222.4495175039 8.11E-02
37 Broy./Diag. 0.30E+00 10.6 0.05145253 -1222.4838820061 -3.44E-02
38 Broy./Diag. 0.30E+00 10.6 0.06850200 -1222.4573087857 2.66E-02
39 Broy./Diag. 0.30E+00 10.6 0.03468457 -1222.4542014590 3.11E-03
40 Broy./Diag. 0.30E+00 10.6 0.03056821 -1222.4543582982 -1.57E-04
41 Broy./Diag. 0.30E+00 10.6 0.02145871 -1222.4445055891 9.85E-03
42 Broy./Diag. 0.30E+00 10.6 0.03948539 -1222.4749786271 -3.05E-02
43 Broy./Diag. 0.30E+00 10.6 0.01527810 -1222.4483186655 2.67E-02
44 Broy./Diag. 0.30E+00 10.6 0.02533636 -1222.4584953811 -1.02E-02
45 Broy./Diag. 0.30E+00 10.6 0.00440894 -1222.4666602973 -8.16E-03
46 Broy./Diag. 0.30E+00 10.6 0.00237879 -1222.4615518610 5.11E-03
47 Broy./Diag. 0.30E+00 10.6 0.00366773 -1222.4604624623 1.09E-03
48 Broy./Diag. 0.30E+00 10.6 0.00307310 -1222.4587019320 1.76E-03
49 Broy./Diag. 0.30E+00 10.6 0.00581273 -1222.4601667919 -1.46E-03
50 Broy./Diag. 0.30E+00 10.6 0.00523496 -1222.4605692175 -4.02E-04
51 Broy./Diag. 0.30E+00 10.6 0.00127650 -1222.4581803510 2.39E-03
52 Broy./Diag. 0.30E+00 10.6 0.00060286 -1222.4589183499 -7.38E-04
53 Broy./Diag. 0.30E+00 10.6 0.00387908 -1222.4581867963 7.32E-04
54 Broy./Diag. 0.30E+00 10.6 0.00422790 -1222.4592663453 -1.08E-03
55 Broy./Diag. 0.30E+00 10.6 0.00231703 -1222.4591241404 1.42E-04
56 Broy./Diag. 0.30E+00 10.6 0.00244764 -1222.4582192177 9.05E-04
57 Broy./Diag. 0.30E+00 10.6 0.00359666 -1222.4582507675 -3.15E-05
58 Broy./Diag. 0.30E+00 10.6 0.00426329 -1222.4583696584 -1.19E-04
59 Broy./Diag. 0.30E+00 10.6 0.00287733 -1222.4584602137 -9.06E-05
60 Broy./Diag. 0.30E+00 10.6 0.00410596 -1222.4580967411 3.63E-04
61 Broy./Diag. 0.30E+00 10.6 0.00289595 -1222.4586257136 -5.29E-04
62 Broy./Diag. 0.30E+00 10.6 0.00386403 -1222.4593921911 -7.66E-04
63 Broy./Diag. 0.30E+00 10.6 0.00396141 -1222.4582964196 1.10E-03
64 Broy./Diag. 0.30E+00 10.6 0.00366457 -1222.4593005695 -1.00E-03
65 Broy./Diag. 0.30E+00 10.6 0.00109981 -1222.4592430155 5.76E-05
66 Broy./Diag. 0.30E+00 10.6 0.00255556 -1222.4586612452 5.82E-04
67 Broy./Diag. 0.30E+00 10.6 0.00202323 -1222.4587540398 -9.28E-05
68 Broy./Diag. 0.30E+00 10.6 0.00188693 -1222.4577290555 1.02E-03
69 Broy./Diag. 0.30E+00 10.6 0.00360932 -1222.4598195453 -2.09E-03
70 Broy./Diag. 0.30E+00 10.6 0.00114679 -1222.4590979628 7.22E-04
71 Broy./Diag. 0.30E+00 10.6 0.00032180 -1222.4583015972 7.96E-04
72 Broy./Diag. 0.30E+00 10.6 0.00204520 -1222.4585535268 -2.52E-04
73 Broy./Diag. 0.30E+00 10.6 0.00261212 -1222.4565508079 2.00E-03
74 Broy./Diag. 0.30E+00 10.6 0.00259226 -1222.4585756887 -2.02E-03
75 Broy./Diag. 0.30E+00 10.6 0.00218260 -1222.4586396691 -6.40E-05
76 Broy./Diag. 0.30E+00 10.6 0.00204897 -1222.4567796725 1.86E-03
77 Broy./Diag. 0.30E+00 10.6 0.00222225 -1222.4585189237 -1.74E-03
78 Broy./Diag. 0.30E+00 10.6 0.00077572 -1222.4593354824 -8.17E-04
79 Broy./Diag. 0.30E+00 10.6 0.00102834 -1222.4584851956 8.50E-04
80 Broy./Diag. 0.30E+00 10.6 0.00103027 -1222.4585930975 -1.08E-04
81 Broy./Diag. 0.30E+00 10.6 0.00093363 -1222.4586431684 -5.01E-05
82 Broy./Diag. 0.30E+00 10.6 0.00090113 -1222.4584348555 2.08E-04
83 Broy./Diag. 0.30E+00 10.6 0.00040010 -1222.4583657838 6.91E-05
84 Broy./Diag. 0.30E+00 10.6 0.00147623 -1222.4586218980 -2.56E-04
85 Broy./Diag. 0.30E+00 10.6 0.00072371 -1222.4583354211 2.86E-04
86 Broy./Diag. 0.30E+00 10.6 0.00052627 -1222.4584262863 -9.09E-05
87 Broy./Diag. 0.30E+00 10.6 0.00123412 -1222.4584766153 -5.03E-05
88 Broy./Diag. 0.30E+00 10.6 0.00064866 -1222.4583656773 1.11E-04
89 Broy./Diag. 0.30E+00 10.6 0.00043793 -1222.4582838682 8.18E-05
90 Broy./Diag. 0.30E+00 10.6 0.00051711 -1222.4584993272 -2.15E-04
91 Broy./Diag. 0.30E+00 10.6 0.00134654 -1222.4585594405 -6.01E-05
92 Broy./Diag. 0.30E+00 10.6 0.00189492 -1222.4586289243 -6.95E-05
93 Broy./Diag. 0.30E+00 10.6 0.00026216 -1222.4582716265 3.57E-04
94 Broy./Diag. 0.30E+00 10.6 0.00079489 -1222.4586479685 -3.76E-04
95 Broy./Diag. 0.30E+00 10.6 0.00031606 -1222.4582887520 3.59E-04
96 Broy./Diag. 0.30E+00 10.6 0.00081692 -1222.4582990288 -1.03E-05
97 Broy./Diag. 0.30E+00 10.6 0.00058504 -1222.4585106754 -2.12E-04
98 Broy./Diag. 0.30E+00 10.6 0.00033240 -1222.4586916851 -1.81E-04
99 Broy./Diag. 0.30E+00 10.6 0.00020515 -1222.4584427836 2.49E-04
100 Broy./Diag. 0.30E+00 10.6 0.00009767 -1222.4586671892 -2.24E-04
101 Broy./Diag. 0.30E+00 10.6 0.00150009 -1222.4585403823 1.27E-04
102 Broy./Diag. 0.30E+00 10.6 0.00188420 -1222.4583825679 1.58E-04
103 Broy./Diag. 0.30E+00 10.6 0.00058004 -1222.4585325024 -1.50E-04
104 Broy./Diag. 0.30E+00 10.6 0.00089087 -1222.4585438281 -1.13E-05
105 Broy./Diag. 0.30E+00 10.6 0.00059616 -1222.4585172753 2.66E-05
106 Broy./Diag. 0.30E+00 10.6 0.00042242 -1222.4585390613 -2.18E-05
107 Broy./Diag. 0.30E+00 10.6 0.00034167 -1222.4585016152 3.74E-05
108 Broy./Diag. 0.30E+00 10.6 0.00064742 -1222.4585125635 -1.09E-05
109 Broy./Diag. 0.30E+00 10.6 0.00030963 -1222.4585503377 -3.78E-05
110 Broy./Diag. 0.30E+00 10.6 0.00079023 -1222.4585553138 -4.98E-06
111 Broy./Diag. 0.30E+00 10.6 0.00049424 -1222.4585652193 -9.91E-06
112 Broy./Diag. 0.30E+00 10.6 0.00012133 -1222.4585916631 -2.64E-05
113 Broy./Diag. 0.30E+00 10.6 0.00029891 -1222.4586472650 -5.56E-05
114 Broy./Diag. 0.30E+00 10.6 0.00021898 -1222.4585333529 1.14E-04
115 Broy./Diag. 0.30E+00 10.6 0.00014085 -1222.4585256649 7.69E-06
116 Broy./Diag. 0.30E+00 10.6 0.00012127 -1222.4585208224 4.84E-06
117 Broy./Diag. 0.30E+00 10.6 0.00044498 -1222.4585840956 -6.33E-05
118 Broy./Diag. 0.30E+00 10.6 0.00061166 -1222.4583405972 2.43E-04
119 Broy./Diag. 0.30E+00 10.6 0.00070063 -1222.4584819962 -1.41E-04
120 Broy./Diag. 0.30E+00 10.6 0.00072675 -1222.4585070207 -2.50E-05
121 Broy./Diag. 0.30E+00 10.6 0.00030870 -1222.4586028240 -9.58E-05
122 Broy./Diag. 0.30E+00 10.6 0.00041864 -1222.4586931014 -9.03E-05
123 Broy./Diag. 0.30E+00 10.6 0.00042652 -1222.4590336309 -3.41E-04
124 Broy./Diag. 0.30E+00 10.6 0.00060117 -1222.4586042234 4.29E-04
125 Broy./Diag. 0.30E+00 10.6 0.00047629 -1222.4585767543 2.75E-05
126 Broy./Diag. 0.30E+00 10.6 0.00034032 -1222.4584956889 8.11E-05
127 Broy./Diag. 0.30E+00 10.6 0.00038844 -1222.4587026247 -2.07E-04
128 Broy./Diag. 0.30E+00 10.6 0.00020376 -1222.4586924692 1.02E-05
Leaving inner SCF loop after reaching 128 steps.
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000004215077
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.89606246446670
Hartree energy: 423.35174830383437
Exchange-correlation energy: -168.21478337534069
Dispersion energy: -0.15615075664170
Total energy: -1222.45869246919892
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
Calculate PDOS at iteration step 14
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 14
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0898376536
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000010
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.500183 5.499457 0.000360 0.000727
2 Cu 2 5.498115 5.497806 0.004080 0.000309
3 Cu 3 5.508853 5.507103 -0.015955 0.001750
4 Cu 4 5.510573 5.509909 -0.020482 0.000664
5 Cu 5 5.542800 5.542512 -0.085312 0.000287
6 Cu 6 5.509403 5.510490 -0.019893 -0.001087
7 Fe 7 7.727653 7.729979 0.542369 -0.002326
8 Fe 8 7.698873 7.697465 0.603662 0.001408
9 Fe 9 7.682986 7.686983 0.630031 -0.003997
10 Fe 10 7.703946 7.702959 0.593096 0.000987
11 Fe 11 7.697595 7.697468 0.604937 0.000127
12 Fe 12 7.702614 7.703260 0.594126 -0.000646
13 O 13 3.182175 3.182615 -0.364790 -0.000440
14 O 14 3.128197 3.128217 -0.256414 -0.000021
15 O 15 3.186736 3.183934 -0.370669 0.002802
16 O 16 3.127393 3.127582 -0.254975 -0.000189
17 O 17 3.088215 3.088266 -0.176481 -0.000051
18 O 18 3.135914 3.135372 -0.271287 0.000542
19 O 19 3.080124 3.081086 -0.161210 -0.000962
20 O 20 3.164833 3.165061 -0.329894 -0.000228
21 O 21 3.114093 3.114539 -0.228631 -0.000446
22 O 22 3.156833 3.156473 -0.313306 0.000360
23 O 23 3.201400 3.201299 -0.402699 0.000101
24 O 24 3.150495 3.150166 -0.300661 0.000329
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.458550959152035
-------- Informations at step = 14 ------------
Optimization Method = BFGS
Total Energy = -1222.4585509592
Real energy change = -0.4610465948
Predicted change in energy = -0.3546644227
Scaling factor = 0.9813457367
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 1378.076
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.1457704065
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.1158037898
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0386300745
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 15
--------------------------
Step is scaled; Scaling factor = 0.65825
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.98531254 -1221.9538682649 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 20.91995669 -1211.3513476616 1.06E+01
3 Broy./Diag. 0.30E+00 10.6 20.82276470 -1201.0611073993 1.03E+01
4 Broy./Diag. 0.30E+00 10.6 1.01441471 -1216.4815163271 -1.54E+01
5 Broy./Diag. 0.30E+00 10.6 0.95644906 -1234.1020292274 -1.76E+01
6 Broy./Diag. 0.30E+00 10.6 0.94057234 -1222.7916987489 1.13E+01
7 Broy./Diag. 0.30E+00 10.6 0.92588374 -1217.7860068935 5.01E+00
8 Broy./Diag. 0.30E+00 10.6 0.90804507 -1222.7807598615 -4.99E+00
9 Broy./Diag. 0.30E+00 10.6 0.88994696 -1221.6752088735 1.11E+00
10 Broy./Diag. 0.30E+00 10.6 0.87701066 -1222.9881693819 -1.31E+00
11 Broy./Diag. 0.30E+00 10.6 0.91925533 -1224.1057741984 -1.12E+00
12 Broy./Diag. 0.30E+00 10.6 0.94073411 -1218.9262435779 5.18E+00
13 Broy./Diag. 0.30E+00 10.6 0.72811044 -1221.3960604407 -2.47E+00
14 Broy./Diag. 0.30E+00 10.6 0.66294431 -1224.0905523824 -2.69E+00
15 Broy./Diag. 0.30E+00 10.6 0.57615128 -1220.1149217133 3.98E+00
16 Broy./Diag. 0.30E+00 10.6 0.61365537 -1222.7174870568 -2.60E+00
17 Broy./Diag. 0.30E+00 10.6 0.62843643 -1221.5986307021 1.12E+00
18 Broy./Diag. 0.30E+00 10.6 0.68519954 -1220.7184677898 8.80E-01
19 Broy./Diag. 0.30E+00 10.6 0.47374982 -1221.3438286981 -6.25E-01
20 Broy./Diag. 0.30E+00 10.6 0.24655236 -1221.8337065211 -4.90E-01
21 Broy./Diag. 0.30E+00 10.6 0.71030926 -1221.1589290519 6.75E-01
22 Broy./Diag. 0.30E+00 10.6 0.38926621 -1221.2508652126 -9.19E-02
23 Broy./Diag. 0.30E+00 10.6 0.49769209 -1222.3549092427 -1.10E+00
24 Broy./Diag. 0.30E+00 10.6 0.37648941 -1222.3121288552 4.28E-02
25 Broy./Diag. 0.30E+00 10.6 0.32289335 -1222.1688149490 1.43E-01
26 Broy./Diag. 0.30E+00 10.6 0.39753722 -1222.2672969950 -9.85E-02
27 Broy./Diag. 0.30E+00 10.6 0.25981664 -1222.6580540612 -3.91E-01
28 Broy./Diag. 0.30E+00 10.6 0.12222340 -1222.4891612720 1.69E-01
29 Broy./Diag. 0.30E+00 10.6 0.06015477 -1222.4283961878 6.08E-02
30 Broy./Diag. 0.30E+00 10.6 0.01373724 -1222.4668812950 -3.85E-02
31 Broy./Diag. 0.30E+00 10.6 0.01722252 -1222.3041127528 1.63E-01
32 Broy./Diag. 0.30E+00 10.6 0.01810226 -1222.4204019542 -1.16E-01
33 Broy./Diag. 0.30E+00 10.6 0.01937736 -1222.4218560433 -1.45E-03
34 Broy./Diag. 0.30E+00 10.6 0.00923440 -1222.4224932089 -6.37E-04
35 Broy./Diag. 0.30E+00 10.6 0.01063360 -1222.4182712512 4.22E-03
36 Broy./Diag. 0.30E+00 10.6 0.00791241 -1222.4284657109 -1.02E-02
37 Broy./Diag. 0.30E+00 10.6 0.00888820 -1222.4260539343 2.41E-03
38 Broy./Diag. 0.30E+00 10.6 0.00731586 -1222.4354977637 -9.44E-03
39 Broy./Diag. 0.30E+00 10.6 0.00254254 -1222.4226255979 1.29E-02
40 Broy./Diag. 0.30E+00 10.6 0.00170519 -1222.4288147060 -6.19E-03
41 Broy./Diag. 0.30E+00 10.6 0.00093358 -1222.4262650031 2.55E-03
42 Broy./Diag. 0.30E+00 10.6 0.00047792 -1222.4245009934 1.76E-03
43 Broy./Diag. 0.30E+00 10.6 0.00043566 -1222.4268092896 -2.31E-03
44 Broy./Diag. 0.30E+00 10.6 0.00031032 -1222.4260497417 7.60E-04
45 Broy./Diag. 0.30E+00 10.6 0.00023838 -1222.4259411959 1.09E-04
46 Broy./Diag. 0.30E+00 10.6 0.00013429 -1222.4259837910 -4.26E-05
47 Broy./Diag. 0.30E+00 10.6 0.00017756 -1222.4260870459 -1.03E-04
48 Broy./Diag. 0.30E+00 10.6 0.00025824 -1222.4261876667 -1.01E-04
49 Broy./Diag. 0.30E+00 10.6 0.00009384 -1222.4261058102 8.19E-05
50 Broy./Diag. 0.30E+00 10.6 0.00007892 -1222.4260793649 2.64E-05
51 Broy./Diag. 0.30E+00 10.6 0.00003250 -1222.4261194886 -4.01E-05
52 Broy./Diag. 0.30E+00 10.6 0.00005157 -1222.4261251227 -5.63E-06
53 Broy./Diag. 0.30E+00 10.6 0.00002693 -1222.4261228252 2.30E-06
*** SCF run converged in 53 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000001116736
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 611.23421190456884
Hartree energy: 423.14125103452272
Exchange-correlation energy: -168.31022871433453
Dispersion energy: -0.15578791350487
Total energy: -1222.42612282524919
Calculate PDOS at iteration step 15
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 15
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0043147000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.503493 5.503461 -0.006953 0.000032
2 Cu 2 5.501016 5.500903 -0.001919 0.000113
3 Cu 3 5.526133 5.525967 -0.052100 0.000166
4 Cu 4 5.516794 5.516626 -0.033420 0.000168
5 Cu 5 5.514421 5.514439 -0.028860 -0.000019
6 Cu 6 5.502049 5.501795 -0.003844 0.000255
7 Fe 7 7.763293 7.763999 0.472708 -0.000705
8 Fe 8 7.713857 7.713483 0.572659 0.000374
9 Fe 9 7.700117 7.700376 0.599507 -0.000260
10 Fe 10 7.720981 7.720738 0.558281 0.000243
11 Fe 11 7.702304 7.701984 0.595712 0.000320
12 Fe 12 7.724885 7.725373 0.549742 -0.000488
13 O 13 3.189656 3.189636 -0.379292 0.000020
14 O 14 3.164640 3.164650 -0.329290 -0.000009
15 O 15 3.133006 3.133065 -0.266071 -0.000059
16 O 16 3.139737 3.139732 -0.279469 0.000006
17 O 17 3.126511 3.126460 -0.252971 0.000051
18 O 18 3.172959 3.172995 -0.345954 -0.000037
19 O 19 3.037884 3.038005 -0.075889 -0.000121
20 O 20 3.110516 3.110467 -0.220984 0.000049
21 O 21 3.151694 3.151679 -0.303373 0.000014
22 O 22 3.128797 3.128877 -0.257673 -0.000080
23 O 23 3.160525 3.160543 -0.321068 -0.000018
24 O 24 3.094732 3.094745 -0.189477 -0.000014
# Total charge and spin 117.000000 117.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.426125253026839
-------- Informations at step = 15 ------------
Optimization Method = BFGS
Total Energy = -1222.4261252530
Real energy change = 0.0324257061
Predicted change in energy = -0.1758811816
Scaling factor = 0.6582530006
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 582.796
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.1437615747
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.2303597632
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0576362585
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 16
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.98132935 -1221.8972224037 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 11.02333392 -1221.7750754978 1.22E-01
3 Broy./Diag. 0.30E+00 10.6 11.00849057 -1235.2301188672 -1.35E+01
4 Broy./Diag. 0.30E+00 10.6 0.99710806 -1210.3750698537 2.49E+01
5 Broy./Diag. 0.30E+00 10.6 0.94115517 -1222.1914130552 -1.18E+01
6 Broy./Diag. 0.30E+00 10.6 0.95160105 -1230.4662221412 -8.27E+00
7 Broy./Diag. 0.30E+00 10.6 0.90444571 -1225.6280031070 4.84E+00
8 Broy./Diag. 0.30E+00 10.6 0.90280531 -1214.1180624570 1.15E+01
9 Broy./Diag. 0.30E+00 10.6 0.81824545 -1218.1841583567 -4.07E+00
10 Broy./Diag. 0.30E+00 10.6 0.88043155 -1226.1840346875 -8.00E+00
11 Broy./Diag. 0.30E+00 10.6 0.88662473 -1223.3841154814 2.80E+00
12 Broy./Diag. 0.30E+00 10.6 0.90867583 -1221.0163567393 2.37E+00
13 Broy./Diag. 0.30E+00 10.6 0.57314530 -1220.0931516223 9.23E-01
14 Broy./Diag. 0.30E+00 10.6 0.69882194 -1221.8162638013 -1.72E+00
15 Broy./Diag. 0.30E+00 10.6 0.71140001 -1221.6367047722 1.80E-01
16 Broy./Diag. 0.30E+00 10.6 0.47380560 -1221.9796200450 -3.43E-01
17 Broy./Diag. 0.30E+00 10.6 0.65495723 -1222.7250387909 -7.45E-01
18 Broy./Diag. 0.30E+00 10.6 0.71214141 -1219.8082721277 2.92E+00
19 Broy./Diag. 0.30E+00 10.6 0.29505768 -1221.9718319545 -2.16E+00
20 Broy./Diag. 0.30E+00 10.6 0.56357144 -1223.2843619995 -1.31E+00
21 Broy./Diag. 0.30E+00 10.6 0.65680291 -1220.7813063488 2.50E+00
22 Broy./Diag. 0.30E+00 10.6 0.29922028 -1222.3337739522 -1.55E+00
23 Broy./Diag. 0.30E+00 10.6 0.24653686 -1222.9082229373 -5.74E-01
24 Broy./Diag. 0.30E+00 10.6 0.27025738 -1222.4693911686 4.39E-01
25 Broy./Diag. 0.30E+00 10.6 0.07844667 -1223.2857353642 -8.16E-01
26 Broy./Diag. 0.30E+00 10.6 0.11011029 -1222.8015464376 4.84E-01
27 Broy./Diag. 0.30E+00 10.6 0.39148417 -1223.1229009176 -3.21E-01
28 Broy./Diag. 0.30E+00 10.6 0.36469624 -1222.0501989308 1.07E+00
29 Broy./Diag. 0.30E+00 10.6 0.29368641 -1223.1565243656 -1.11E+00
30 Broy./Diag. 0.30E+00 10.6 0.24425936 -1222.7835159976 3.73E-01
31 Broy./Diag. 0.30E+00 10.6 0.14142595 -1222.9220020686 -1.38E-01
32 Broy./Diag. 0.30E+00 10.6 0.15353890 -1222.5731073310 3.49E-01
33 Broy./Diag. 0.30E+00 10.6 0.11699140 -1222.6531049751 -8.00E-02
34 Broy./Diag. 0.30E+00 10.6 0.12219191 -1222.5527267156 1.00E-01
35 Broy./Diag. 0.30E+00 10.6 0.07363333 -1222.3256430165 2.27E-01
36 Broy./Diag. 0.30E+00 10.6 0.06914627 -1222.3355559696 -9.91E-03
37 Broy./Diag. 0.30E+00 10.6 0.02008925 -1222.5374162324 -2.02E-01
38 Broy./Diag. 0.30E+00 10.6 0.02281861 -1222.3825498445 1.55E-01
39 Broy./Diag. 0.30E+00 10.6 0.00623309 -1222.4373324677 -5.48E-02
40 Broy./Diag. 0.30E+00 10.6 0.00744824 -1222.4160284169 2.13E-02
41 Broy./Diag. 0.30E+00 10.6 0.01222273 -1222.4315418464 -1.55E-02
42 Broy./Diag. 0.30E+00 10.6 0.00988927 -1222.4353762746 -3.83E-03
43 Broy./Diag. 0.30E+00 10.6 0.00357900 -1222.4240728961 1.13E-02
44 Broy./Diag. 0.30E+00 10.6 0.00114185 -1222.4281790155 -4.11E-03
45 Broy./Diag. 0.30E+00 10.6 0.00111395 -1222.4284241148 -2.45E-04
46 Broy./Diag. 0.30E+00 10.6 0.00111904 -1222.4257292179 2.69E-03
47 Broy./Diag. 0.30E+00 10.6 0.00072510 -1222.4259167952 -1.88E-04
48 Broy./Diag. 0.30E+00 10.6 0.00062790 -1222.4289660660 -3.05E-03
49 Broy./Diag. 0.30E+00 10.6 0.00044698 -1222.4272627344 1.70E-03
50 Broy./Diag. 0.30E+00 10.6 0.00009643 -1222.4268111786 4.52E-04
51 Broy./Diag. 0.30E+00 10.6 0.00011052 -1222.4272845767 -4.73E-04
52 Broy./Diag. 0.30E+00 10.6 0.00014539 -1222.4268982338 3.86E-04
53 Broy./Diag. 0.30E+00 10.6 0.00014462 -1222.4271754850 -2.77E-04
54 Broy./Diag. 0.30E+00 10.6 0.00006597 -1222.4271936950 -1.82E-05
55 Broy./Diag. 0.30E+00 10.6 0.00007127 -1222.4270758994 1.18E-04
56 Broy./Diag. 0.30E+00 10.6 0.00005596 -1222.4270913916 -1.55E-05
57 Broy./Diag. 0.30E+00 10.6 0.00006353 -1222.4271570516 -6.57E-05
58 Broy./Diag. 0.30E+00 10.6 0.00004615 -1222.4271316767 2.54E-05
59 Broy./Diag. 0.30E+00 10.6 0.00004715 -1222.4270821266 4.96E-05
60 Broy./Diag. 0.30E+00 10.6 0.00003888 -1222.4271186275 -3.65E-05
61 Broy./Diag. 0.30E+00 10.6 0.00000957 -1222.4271272438 -8.62E-06
*** SCF run converged in 61 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000537220
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 611.35264769308196
Hartree energy: 423.06484995760781
Exchange-correlation energy: -168.35346521733462
Dispersion energy: -0.15559053481683
Total energy: -1222.42712724375792
Calculate PDOS at iteration step 16
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 16
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0023620627
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.525782 5.526211 -0.051993 -0.000429
2 Cu 2 5.511739 5.511779 -0.023517 -0.000040
3 Cu 3 5.515732 5.515809 -0.031541 -0.000077
4 Cu 4 5.514037 5.514087 -0.028124 -0.000050
5 Cu 5 5.503926 5.504023 -0.007950 -0.000097
6 Cu 6 5.498535 5.498663 0.002802 -0.000128
7 Fe 7 7.751952 7.751826 0.496221 0.000126
8 Fe 8 7.708415 7.708081 0.583504 0.000334
9 Fe 9 7.718527 7.718543 0.562930 -0.000016
10 Fe 10 7.750561 7.750461 0.498977 0.000100
11 Fe 11 7.716617 7.716446 0.566937 0.000171
12 Fe 12 7.754169 7.754162 0.491669 0.000006
13 O 13 3.108912 3.108892 -0.217804 0.000019
14 O 14 3.144321 3.144319 -0.288640 0.000002
15 O 15 3.109323 3.109322 -0.218645 0.000002
16 O 16 3.117983 3.117978 -0.235961 0.000005
17 O 17 3.144995 3.144984 -0.289979 0.000011
18 O 18 3.190944 3.190914 -0.381858 0.000030
19 O 19 3.127562 3.127571 -0.255133 -0.000009
20 O 20 3.136677 3.136678 -0.273355 -0.000001
21 O 21 3.159745 3.159729 -0.319474 0.000016
22 O 22 3.117733 3.117745 -0.235477 -0.000012
23 O 23 3.127036 3.127028 -0.254065 0.000008
24 O 24 3.044779 3.044749 -0.089528 0.000031
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.427114741072046
-------- Informations at step = 16 ------------
Optimization Method = BFGS
Total Energy = -1222.4271147411
Real energy change = -0.0009894880
Predicted change in energy = -0.2055328772
Scaling factor = 0.6582530006
Step size = 0.4404932341
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 669.082
Convergence check :
Max. step size = 0.4404932341
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.1309066863
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.1998536145
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0596045415
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 17
--------------------------
Step is scaled; Scaling factor = 0.66921
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.98957615 -1221.8957479602 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 20.01169915 -1196.2406810528 2.57E+01
3 Broy./Diag. 0.30E+00 10.6 19.87063606 -1208.7438309378 -1.25E+01
4 Broy./Diag. 0.30E+00 10.6 1.00789230 -1260.1029130287 -5.14E+01
5 Broy./Diag. 0.30E+00 10.6 1.02168527 -1216.8721232840 4.32E+01
6 Broy./Diag. 0.30E+00 10.6 0.94256958 -1216.3787855729 4.93E-01
7 Broy./Diag. 0.30E+00 10.6 0.93990992 -1229.0115164596 -1.26E+01
8 Broy./Diag. 0.30E+00 10.6 0.92111554 -1231.3115453792 -2.30E+00
9 Broy./Diag. 0.30E+00 10.6 0.92377374 -1228.9422858622 2.37E+00
10 Broy./Diag. 0.30E+00 10.6 0.86924651 -1226.7108806555 2.23E+00
11 Broy./Diag. 0.30E+00 10.6 0.98080386 -1228.5358349591 -1.82E+00
12 Broy./Diag. 0.30E+00 10.6 0.92469452 -1211.0609235547 1.75E+01
13 Broy./Diag. 0.30E+00 10.6 0.86085281 -1220.3468407577 -9.29E+00
14 Broy./Diag. 0.30E+00 10.6 0.91540195 -1221.7334472494 -1.39E+00
15 Broy./Diag. 0.30E+00 10.6 0.83924207 -1223.3509163840 -1.62E+00
16 Broy./Diag. 0.30E+00 10.6 0.42797223 -1221.8451210232 1.51E+00
17 Broy./Diag. 0.30E+00 10.6 0.62414944 -1223.3819604424 -1.54E+00
18 Broy./Diag. 0.30E+00 10.6 0.59692072 -1220.7732883011 2.61E+00
19 Broy./Diag. 0.30E+00 10.6 0.67314839 -1221.8391651441 -1.07E+00
20 Broy./Diag. 0.30E+00 10.6 0.79864902 -1222.3538278551 -5.15E-01
21 Broy./Diag. 0.30E+00 10.6 0.81629471 -1221.2049310501 1.15E+00
22 Broy./Diag. 0.30E+00 10.6 0.77208631 -1220.7331856389 4.72E-01
23 Broy./Diag. 0.30E+00 10.6 0.81591970 -1222.0233789864 -1.29E+00
24 Broy./Diag. 0.30E+00 10.6 0.54892545 -1222.9007887641 -8.77E-01
25 Broy./Diag. 0.30E+00 10.6 0.66776449 -1222.2331735825 6.68E-01
26 Broy./Diag. 0.30E+00 10.6 0.60844511 -1223.8614176371 -1.63E+00
27 Broy./Diag. 0.30E+00 10.6 0.28605645 -1222.1503935587 1.71E+00
28 Broy./Diag. 0.30E+00 10.6 0.30560244 -1222.1482942915 2.10E-03
29 Broy./Diag. 0.30E+00 10.6 0.15257195 -1222.5731704850 -4.25E-01
30 Broy./Diag. 0.30E+00 10.6 0.49550168 -1222.7833882054 -2.10E-01
31 Broy./Diag. 0.30E+00 10.6 0.34375868 -1221.8566006444 9.27E-01
32 Broy./Diag. 0.30E+00 10.6 0.52413526 -1222.5157783912 -6.59E-01
33 Broy./Diag. 0.30E+00 10.6 0.52012387 -1222.2418352710 2.74E-01
34 Broy./Diag. 0.30E+00 10.6 0.20350599 -1222.5785064968 -3.37E-01
35 Broy./Diag. 0.30E+00 10.6 0.27101568 -1222.1396975651 4.39E-01
36 Broy./Diag. 0.30E+00 10.6 0.12120375 -1222.7729141547 -6.33E-01
37 Broy./Diag. 0.30E+00 10.6 0.20444673 -1222.5153525962 2.58E-01
38 Broy./Diag. 0.30E+00 10.6 0.13810576 -1222.5797086638 -6.44E-02
39 Broy./Diag. 0.30E+00 10.6 0.09604070 -1222.6132712166 -3.36E-02
40 Broy./Diag. 0.30E+00 10.6 0.04944520 -1222.4109658179 2.02E-01
41 Broy./Diag. 0.30E+00 10.6 0.03333150 -1222.5817731259 -1.71E-01
42 Broy./Diag. 0.30E+00 10.6 0.20890852 -1222.5343421432 4.74E-02
43 Broy./Diag. 0.30E+00 10.6 0.15047670 -1222.4994271217 3.49E-02
44 Broy./Diag. 0.30E+00 10.6 0.07798221 -1222.4469540704 5.25E-02
45 Broy./Diag. 0.30E+00 10.6 0.06843410 -1222.6058313861 -1.59E-01
46 Broy./Diag. 0.30E+00 10.6 0.03870492 -1222.2050840339 4.01E-01
47 Broy./Diag. 0.30E+00 10.6 0.02699810 -1222.5018733446 -2.97E-01
48 Broy./Diag. 0.30E+00 10.6 0.02233288 -1222.4592861989 4.26E-02
49 Broy./Diag. 0.30E+00 10.6 0.00821846 -1222.4738753117 -1.46E-02
50 Broy./Diag. 0.30E+00 10.6 0.00443062 -1222.4794289613 -5.55E-03
51 Broy./Diag. 0.30E+00 10.6 0.00487007 -1222.4768047283 2.62E-03
52 Broy./Diag. 0.30E+00 10.6 0.00338395 -1222.4761466109 6.58E-04
53 Broy./Diag. 0.30E+00 10.6 0.00246071 -1222.4745924646 1.55E-03
54 Broy./Diag. 0.30E+00 10.6 0.00072390 -1222.4806386316 -6.05E-03
55 Broy./Diag. 0.30E+00 10.6 0.00078028 -1222.4782427032 2.40E-03
56 Broy./Diag. 0.30E+00 10.6 0.00072588 -1222.4793983046 -1.16E-03
57 Broy./Diag. 0.30E+00 10.6 0.00046756 -1222.4790260342 3.72E-04
58 Broy./Diag. 0.30E+00 10.6 0.00021459 -1222.4794454271 -4.19E-04
59 Broy./Diag. 0.30E+00 10.6 0.00024718 -1222.4788191551 6.26E-04
60 Broy./Diag. 0.30E+00 10.6 0.00016394 -1222.4791662598 -3.47E-04
61 Broy./Diag. 0.30E+00 10.6 0.00006083 -1222.4792831544 -1.17E-04
62 Broy./Diag. 0.30E+00 10.6 0.00004289 -1222.4790184367 2.65E-04
63 Broy./Diag. 0.30E+00 10.6 0.00004119 -1222.4791379688 -1.20E-04
64 Broy./Diag. 0.30E+00 10.6 0.00004068 -1222.4791647176 -2.67E-05
65 Broy./Diag. 0.30E+00 10.6 0.00002479 -1222.4791188348 4.59E-05
*** SCF run converged in 65 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000001958019
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.96867747912120
Hartree energy: 423.30105888947901
Exchange-correlation energy: -168.25747534420509
Dispersion energy: -0.15581073115060
Total energy: -1222.47911883484380
Calculate PDOS at iteration step 17
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 17
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0001856187
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.509081 5.509094 -0.018175 -0.000013
2 Cu 2 5.515076 5.515076 -0.030153 -0.000000
3 Cu 3 5.504338 5.504342 -0.008680 -0.000003
4 Cu 4 5.509638 5.509650 -0.019288 -0.000011
5 Cu 5 5.524477 5.524487 -0.048964 -0.000009
6 Cu 6 5.506032 5.506031 -0.012062 0.000001
7 Fe 7 7.738463 7.738466 0.523071 -0.000003
8 Fe 8 7.718435 7.718427 0.563138 0.000008
9 Fe 9 7.702998 7.702995 0.594007 0.000002
10 Fe 10 7.710167 7.710164 0.579668 0.000003
11 Fe 11 7.686149 7.686136 0.627715 0.000012
12 Fe 12 7.720311 7.720301 0.559388 0.000010
13 O 13 3.101539 3.101536 -0.203075 0.000003
14 O 14 3.097942 3.097942 -0.195884 -0.000000
15 O 15 3.173446 3.173447 -0.346893 -0.000001
16 O 16 3.106829 3.106826 -0.213655 0.000003
17 O 17 3.136050 3.136049 -0.272099 0.000002
18 O 18 3.108517 3.108519 -0.217036 -0.000002
19 O 19 3.148183 3.148183 -0.296366 -0.000000
20 O 20 3.172196 3.172199 -0.344395 -0.000002
21 O 21 3.107423 3.107421 -0.214844 0.000002
22 O 22 3.174994 3.174996 -0.349990 -0.000002
23 O 23 3.164766 3.164767 -0.329533 -0.000001
24 O 24 3.162948 3.162946 -0.325893 0.000002
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.479120277701213
-------- Informations at step = 17 ------------
Optimization Method = BFGS
Total Energy = -1222.4791202777
Real energy change = -0.0520055366
Predicted change in energy = -0.2654610879
Scaling factor = 0.6692141581
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 710.583
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.1392616492
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.1680672633
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0439858739
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 18
--------------------------
Step is scaled; Scaling factor = 0.70021
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.98522206 -1221.9431441266 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 20.38182390 -1207.4863179196 1.45E+01
3 Broy./Diag. 0.30E+00 10.6 20.22227118 -1215.8184471382 -8.33E+00
4 Broy./Diag. 0.30E+00 10.6 1.03281946 -1229.8568567321 -1.40E+01
5 Broy./Diag. 0.30E+00 10.6 1.02618965 -1233.7554182034 -3.90E+00
6 Broy./Diag. 0.30E+00 10.6 0.93487375 -1221.6651094663 1.21E+01
7 Broy./Diag. 0.30E+00 10.6 0.94272080 -1218.7184344066 2.95E+00
8 Broy./Diag. 0.30E+00 10.6 0.92413563 -1220.3268979310 -1.61E+00
9 Broy./Diag. 0.30E+00 10.6 0.91301974 -1222.9871595614 -2.66E+00
10 Broy./Diag. 0.30E+00 10.6 0.87813641 -1224.0383578475 -1.05E+00
11 Broy./Diag. 0.30E+00 10.6 0.84673716 -1225.2448192167 -1.21E+00
12 Broy./Diag. 0.30E+00 10.6 0.73490053 -1218.9036575493 6.34E+00
13 Broy./Diag. 0.30E+00 10.6 0.78194777 -1224.0414319285 -5.14E+00
14 Broy./Diag. 0.30E+00 10.6 0.69714845 -1222.7061385863 1.34E+00
15 Broy./Diag. 0.30E+00 10.6 0.70125708 -1222.1712118945 5.35E-01
16 Broy./Diag. 0.30E+00 10.6 0.75794111 -1223.2723176045 -1.10E+00
17 Broy./Diag. 0.30E+00 10.6 0.69427431 -1222.6765457227 5.96E-01
18 Broy./Diag. 0.30E+00 10.6 0.67485224 -1222.5916201371 8.49E-02
19 Broy./Diag. 0.30E+00 10.6 0.71766300 -1222.3742138967 2.17E-01
20 Broy./Diag. 0.30E+00 10.6 0.64901601 -1222.4847170229 -1.11E-01
21 Broy./Diag. 0.30E+00 10.6 0.45224986 -1222.6394849524 -1.55E-01
22 Broy./Diag. 0.30E+00 10.6 0.46797033 -1222.1993100727 4.40E-01
23 Broy./Diag. 0.30E+00 10.6 0.20673221 -1222.7868291977 -5.88E-01
24 Broy./Diag. 0.30E+00 10.6 0.23102849 -1222.4601420542 3.27E-01
25 Broy./Diag. 0.30E+00 10.6 0.36080908 -1222.5481383649 -8.80E-02
26 Broy./Diag. 0.30E+00 10.6 0.13126366 -1221.9657822575 5.82E-01
27 Broy./Diag. 0.30E+00 10.6 0.16192823 -1222.5421694541 -5.76E-01
28 Broy./Diag. 0.30E+00 10.6 0.34980154 -1222.3075051199 2.35E-01
29 Broy./Diag. 0.30E+00 10.6 0.32798252 -1221.9997216711 3.08E-01
30 Broy./Diag. 0.30E+00 10.6 0.19165986 -1222.5605320507 -5.61E-01
31 Broy./Diag. 0.30E+00 10.6 0.16106908 -1222.4822067561 7.83E-02
32 Broy./Diag. 0.30E+00 10.6 0.07775308 -1222.3178667164 1.64E-01
33 Broy./Diag. 0.30E+00 10.6 0.06181459 -1222.5548075680 -2.37E-01
34 Broy./Diag. 0.30E+00 10.6 0.07958823 -1222.3857655551 1.69E-01
35 Broy./Diag. 0.30E+00 10.6 0.04846318 -1222.4869316735 -1.01E-01
36 Broy./Diag. 0.30E+00 10.6 0.03244462 -1222.4503148726 3.66E-02
37 Broy./Diag. 0.30E+00 10.6 0.02300122 -1222.4895039380 -3.92E-02
38 Broy./Diag. 0.30E+00 10.6 0.00388650 -1222.4758259985 1.37E-02
39 Broy./Diag. 0.30E+00 10.6 0.00412920 -1222.4590395068 1.68E-02
40 Broy./Diag. 0.30E+00 10.6 0.00659804 -1222.4725976584 -1.36E-02
41 Broy./Diag. 0.30E+00 10.6 0.00660785 -1222.4733701606 -7.73E-04
42 Broy./Diag. 0.30E+00 10.6 0.00264090 -1222.4699351315 3.44E-03
43 Broy./Diag. 0.30E+00 10.6 0.00189740 -1222.4693061670 6.29E-04
44 Broy./Diag. 0.30E+00 10.6 0.00109174 -1222.4707712345 -1.47E-03
45 Broy./Diag. 0.30E+00 10.6 0.00093123 -1222.4710239739 -2.53E-04
46 Broy./Diag. 0.30E+00 10.6 0.00039473 -1222.4711487660 -1.25E-04
47 Broy./Diag. 0.30E+00 10.6 0.00034701 -1222.4703781432 7.71E-04
48 Broy./Diag. 0.30E+00 10.6 0.00027464 -1222.4706952130 -3.17E-04
49 Broy./Diag. 0.30E+00 10.6 0.00009913 -1222.4709853705 -2.90E-04
50 Broy./Diag. 0.30E+00 10.6 0.00006802 -1222.4708551431 1.30E-04
51 Broy./Diag. 0.30E+00 10.6 0.00008057 -1222.4706497210 2.05E-04
52 Broy./Diag. 0.30E+00 10.6 0.00009913 -1222.4708218613 -1.72E-04
53 Broy./Diag. 0.30E+00 10.6 0.00004238 -1222.4708467823 -2.49E-05
54 Broy./Diag. 0.30E+00 10.6 0.00003754 -1222.4707815585 6.52E-05
55 Broy./Diag. 0.30E+00 10.6 0.00002696 -1222.4707741634 7.40E-06
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000003893968
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.93472178624302
Hartree energy: 423.31777064308562
Exchange-correlation energy: -168.23167714083721
Dispersion energy: -0.15602034315223
Total energy: -1222.47077416338993
Calculate PDOS at iteration step 18
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 18
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000208224
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.499061 5.499061 0.001878 -0.000000
2 Cu 2 5.504780 5.504780 -0.009560 0.000000
3 Cu 3 5.522515 5.522515 -0.045030 -0.000000
4 Cu 4 5.510037 5.510037 -0.020074 -0.000000
5 Cu 5 5.527325 5.527326 -0.054651 -0.000000
6 Cu 6 5.523097 5.523097 -0.046193 0.000000
7 Fe 7 7.721532 7.721533 0.556935 -0.000002
8 Fe 8 7.708191 7.708190 0.583619 0.000001
9 Fe 9 7.686406 7.686407 0.627187 -0.000001
10 Fe 10 7.693197 7.693197 0.613606 0.000000
11 Fe 11 7.699265 7.699265 0.601469 0.000000
12 Fe 12 7.714332 7.714331 0.571337 0.000001
13 O 13 3.166695 3.166695 -0.333389 0.000000
14 O 14 3.130802 3.130802 -0.261605 0.000000
15 O 15 3.159152 3.159152 -0.318304 -0.000000
16 O 16 3.154799 3.154799 -0.309598 0.000000
17 O 17 3.102005 3.102005 -0.204009 0.000000
18 O 18 3.098801 3.098802 -0.197603 -0.000000
19 O 19 3.096120 3.096120 -0.192240 -0.000000
20 O 20 3.147789 3.147789 -0.295578 0.000000
21 O 21 3.136118 3.136118 -0.272236 0.000000
22 O 22 3.138962 3.138962 -0.277923 -0.000000
23 O 23 3.184521 3.184521 -0.369042 0.000000
24 O 24 3.174498 3.174498 -0.348996 0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.470793580852160
-------- Informations at step = 18 ------------
Optimization Method = BFGS
Total Energy = -1222.4707935809
Real energy change = 0.0083266968
Predicted change in energy = -0.1849722278
Scaling factor = 0.7002143658
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 603.623
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.1174231395
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.1249624171
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0424960978
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 19
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.98511776 -1221.9733513506 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 15.25623194 -1206.8301770573 1.51E+01
3 Broy./Diag. 0.30E+00 10.6 15.18265260 -1216.5323801946 -9.70E+00
4 Broy./Diag. 0.30E+00 10.6 1.02475944 -1239.8148772560 -2.33E+01
5 Broy./Diag. 0.30E+00 10.6 0.96127934 -1214.5756849056 2.52E+01
6 Broy./Diag. 0.30E+00 10.6 0.98494906 -1232.1270915876 -1.76E+01
7 Broy./Diag. 0.30E+00 10.6 0.95718070 -1220.1703890831 1.20E+01
8 Broy./Diag. 0.30E+00 10.6 0.91478863 -1227.8079706922 -7.64E+00
9 Broy./Diag. 0.30E+00 10.6 0.92301349 -1229.0288446640 -1.22E+00
10 Broy./Diag. 0.30E+00 10.6 0.84429344 -1221.9805907210 7.05E+00
11 Broy./Diag. 0.30E+00 10.6 0.87752514 -1220.5306406061 1.45E+00
12 Broy./Diag. 0.30E+00 10.6 0.90004049 -1216.3176964476 4.21E+00
13 Broy./Diag. 0.30E+00 10.6 0.83616308 -1219.9410777604 -3.62E+00
14 Broy./Diag. 0.30E+00 10.7 0.78694392 -1221.6923279136 -1.75E+00
15 Broy./Diag. 0.30E+00 10.6 0.81979207 -1221.4849398907 2.07E-01
16 Broy./Diag. 0.30E+00 10.6 0.67230914 -1220.0129631744 1.47E+00
17 Broy./Diag. 0.30E+00 10.6 0.75233903 -1221.0010918577 -9.88E-01
18 Broy./Diag. 0.30E+00 10.6 0.79866487 -1222.6932082972 -1.69E+00
19 Broy./Diag. 0.30E+00 10.6 0.76173243 -1222.9754239004 -2.82E-01
20 Broy./Diag. 0.30E+00 10.6 0.69427767 -1222.5027819637 4.73E-01
21 Broy./Diag. 0.30E+00 10.6 0.53132611 -1222.4668053997 3.60E-02
22 Broy./Diag. 0.30E+00 10.6 0.24741477 -1222.1096385344 3.57E-01
23 Broy./Diag. 0.30E+00 10.6 0.32667516 -1222.1877605995 -7.81E-02
24 Broy./Diag. 0.30E+00 10.6 0.26048570 -1222.3795815379 -1.92E-01
25 Broy./Diag. 0.30E+00 10.6 0.14693964 -1222.4587897320 -7.92E-02
26 Broy./Diag. 0.30E+00 10.7 0.10515917 -1222.2253252329 2.33E-01
27 Broy./Diag. 0.30E+00 10.6 0.10135094 -1222.3967933750 -1.71E-01
28 Broy./Diag. 0.30E+00 10.6 0.18689625 -1222.4521428679 -5.53E-02
29 Broy./Diag. 0.30E+00 10.6 0.06486174 -1222.2710988711 1.81E-01
30 Broy./Diag. 0.30E+00 10.6 0.08145028 -1222.3016431881 -3.05E-02
31 Broy./Diag. 0.30E+00 10.6 0.05738707 -1222.3607589015 -5.91E-02
32 Broy./Diag. 0.30E+00 10.6 0.04408961 -1222.5204621236 -1.60E-01
33 Broy./Diag. 0.30E+00 10.6 0.02707082 -1222.4296391348 9.08E-02
34 Broy./Diag. 0.30E+00 10.7 0.00653387 -1222.4685539068 -3.89E-02
35 Broy./Diag. 0.30E+00 10.6 0.01369840 -1222.4869633268 -1.84E-02
36 Broy./Diag. 0.30E+00 10.6 0.02180816 -1222.4856911566 1.27E-03
37 Broy./Diag. 0.30E+00 10.7 0.01491018 -1222.4613802739 2.43E-02
38 Broy./Diag. 0.30E+00 10.6 0.00741751 -1222.4813484069 -2.00E-02
39 Broy./Diag. 0.30E+00 10.6 0.00219911 -1222.4808040858 5.44E-04
40 Broy./Diag. 0.30E+00 10.6 0.00156727 -1222.4745928636 6.21E-03
41 Broy./Diag. 0.30E+00 10.7 0.00086978 -1222.4777460959 -3.15E-03
42 Broy./Diag. 0.30E+00 10.6 0.00048779 -1222.4783425761 -5.96E-04
43 Broy./Diag. 0.30E+00 10.6 0.00033269 -1222.4770690488 1.27E-03
44 Broy./Diag. 0.30E+00 10.6 0.00036523 -1222.4780355199 -9.66E-04
45 Broy./Diag. 0.30E+00 10.6 0.00028420 -1222.4780486222 -1.31E-05
46 Broy./Diag. 0.30E+00 10.6 0.00009956 -1222.4776077838 4.41E-04
47 Broy./Diag. 0.30E+00 10.6 0.00004469 -1222.4778455220 -2.38E-04
48 Broy./Diag. 0.30E+00 10.7 0.00005311 -1222.4777999348 4.56E-05
49 Broy./Diag. 0.30E+00 10.6 0.00002400 -1222.4777978793 2.06E-06
*** SCF run converged in 49 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000001726875
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.97622416607658
Hartree energy: 423.29673333658400
Exchange-correlation energy: -168.25931218320270
Dispersion energy: -0.15587406839291
Total energy: -1222.47779787933496
Calculate PDOS at iteration step 19
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 19
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000012208
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.513074 5.513074 -0.026149 -0.000000
2 Cu 2 5.494379 5.494379 0.011241 0.000000
3 Cu 3 5.525721 5.525721 -0.051442 0.000000
4 Cu 4 5.512335 5.512335 -0.024670 0.000000
5 Cu 5 5.507084 5.507084 -0.014169 0.000000
6 Cu 6 5.513743 5.513743 -0.027485 0.000000
7 Fe 7 7.709136 7.709136 0.581728 -0.000000
8 Fe 8 7.712866 7.712866 0.574269 -0.000000
9 Fe 9 7.712089 7.712089 0.575822 -0.000000
10 Fe 10 7.717724 7.717724 0.564552 0.000000
11 Fe 11 7.720269 7.720269 0.559462 0.000000
12 Fe 12 7.706927 7.706927 0.586147 -0.000000
13 O 13 3.162146 3.162146 -0.324292 0.000000
14 O 14 3.189949 3.189949 -0.379899 0.000000
15 O 15 3.110312 3.110312 -0.220624 -0.000000
16 O 16 3.177654 3.177654 -0.355309 -0.000000
17 O 17 3.124908 3.124908 -0.249816 -0.000000
18 O 18 3.158827 3.158827 -0.317654 -0.000000
19 O 19 3.114731 3.114731 -0.229462 -0.000000
20 O 20 3.089591 3.089591 -0.179182 0.000000
21 O 21 3.162761 3.162761 -0.325523 0.000000
22 O 22 3.095490 3.095490 -0.190979 -0.000000
23 O 23 3.145610 3.145610 -0.291220 -0.000000
24 O 24 3.122674 3.122674 -0.245347 0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.477818371699186
-------- Informations at step = 19 ------------
Optimization Method = BFGS
Total Energy = -1222.4778183717
Real energy change = -0.0070247908
Predicted change in energy = -0.1684188857
Scaling factor = 0.7002143658
Step size = 0.4054186608
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 542.685
Convergence check :
Max. step size = 0.4054186608
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.1467454704
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.1247709655
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0427958748
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 20
--------------------------
Step is scaled; Scaling factor = 0.81982
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.98605459 -1222.0467752358 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 19.70349405 -1208.4081050710 1.36E+01
3 Broy./Diag. 0.30E+00 10.6 19.61272539 -1203.7597956411 4.65E+00
4 Broy./Diag. 0.30E+00 10.6 1.04489559 -1233.6412521999 -2.99E+01
5 Broy./Diag. 0.30E+00 10.6 0.99549042 -1201.4750070339 3.22E+01
6 Broy./Diag. 0.30E+00 10.6 0.99237819 -1231.5730528936 -3.01E+01
7 Broy./Diag. 0.30E+00 10.6 0.89058691 -1227.1117529612 4.46E+00
8 Broy./Diag. 0.30E+00 10.7 0.92716473 -1218.9224163927 8.19E+00
9 Broy./Diag. 0.30E+00 10.6 0.88605794 -1226.1670217956 -7.24E+00
10 Broy./Diag. 0.30E+00 10.6 0.81174162 -1222.4613937854 3.71E+00
11 Broy./Diag. 0.30E+00 10.6 0.88416389 -1224.3185989213 -1.86E+00
12 Broy./Diag. 0.30E+00 10.6 0.85400215 -1218.2336203955 6.08E+00
13 Broy./Diag. 0.30E+00 10.6 0.78859060 -1221.2525663934 -3.02E+00
14 Broy./Diag. 0.30E+00 10.6 0.72961664 -1224.6608212370 -3.41E+00
15 Broy./Diag. 0.30E+00 10.6 0.51639905 -1221.0320843232 3.63E+00
16 Broy./Diag. 0.30E+00 10.6 0.52167527 -1221.6164401383 -5.84E-01
17 Broy./Diag. 0.30E+00 10.6 0.78932792 -1223.3579865600 -1.74E+00
18 Broy./Diag. 0.30E+00 10.6 0.80535037 -1221.3787724149 1.98E+00
19 Broy./Diag. 0.30E+00 10.6 0.80646996 -1222.0605405978 -6.82E-01
20 Broy./Diag. 0.30E+00 10.7 0.69375690 -1221.5956862998 4.65E-01
21 Broy./Diag. 0.30E+00 10.6 0.31859239 -1222.8245694033 -1.23E+00
22 Broy./Diag. 0.30E+00 10.6 0.34398871 -1222.2513144847 5.73E-01
23 Broy./Diag. 0.30E+00 10.6 0.15365410 -1222.5928416804 -3.42E-01
24 Broy./Diag. 0.30E+00 10.6 0.07149679 -1222.3943477046 1.98E-01
25 Broy./Diag. 0.30E+00 10.6 0.12976973 -1222.2348472402 1.60E-01
26 Broy./Diag. 0.30E+00 10.6 0.15689032 -1222.3711273050 -1.36E-01
27 Broy./Diag. 0.30E+00 10.6 0.10567549 -1222.6788024387 -3.08E-01
28 Broy./Diag. 0.30E+00 10.6 0.10217294 -1222.4688397500 2.10E-01
29 Broy./Diag. 0.30E+00 10.6 0.02431029 -1222.4084784808 6.04E-02
30 Broy./Diag. 0.30E+00 10.6 0.01982377 -1222.5425527892 -1.34E-01
31 Broy./Diag. 0.30E+00 10.6 0.01991369 -1222.5005888914 4.20E-02
32 Broy./Diag. 0.30E+00 10.6 0.01079410 -1222.4967875131 3.80E-03
33 Broy./Diag. 0.30E+00 10.6 0.00622315 -1222.5058458501 -9.06E-03
34 Broy./Diag. 0.30E+00 10.6 0.00556667 -1222.4887276551 1.71E-02
35 Broy./Diag. 0.30E+00 10.6 0.00476468 -1222.5060804406 -1.74E-02
36 Broy./Diag. 0.30E+00 10.6 0.00496223 -1222.4983166707 7.76E-03
37 Broy./Diag. 0.30E+00 10.6 0.00293300 -1222.4971391895 1.18E-03
38 Broy./Diag. 0.30E+00 10.6 0.00079813 -1222.4987888514 -1.65E-03
39 Broy./Diag. 0.30E+00 10.6 0.00071651 -1222.4983655178 4.23E-04
40 Broy./Diag. 0.30E+00 10.6 0.00068654 -1222.4991260662 -7.61E-04
41 Broy./Diag. 0.30E+00 10.6 0.00042267 -1222.4980768067 1.05E-03
42 Broy./Diag. 0.30E+00 10.6 0.00021766 -1222.4983539593 -2.77E-04
43 Broy./Diag. 0.30E+00 10.6 0.00015829 -1222.4993786860 -1.02E-03
44 Broy./Diag. 0.30E+00 10.6 0.00014101 -1222.4990817537 2.97E-04
45 Broy./Diag. 0.30E+00 10.6 0.00011441 -1222.4987622454 3.20E-04
46 Broy./Diag. 0.30E+00 10.6 0.00007866 -1222.4987922386 -3.00E-05
47 Broy./Diag. 0.30E+00 10.6 0.00002081 -1222.4989711628 -1.79E-04
*** SCF run converged in 47 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000873698
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.89033085818778
Hartree energy: 423.36302929838348
Exchange-correlation energy: -168.26101790159734
Dispersion energy: -0.15574427885234
Total energy: -1222.49897116280999
Calculate PDOS at iteration step 20
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 20
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000009530
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.526984 5.526984 -0.053968 0.000000
2 Cu 2 5.522595 5.522595 -0.045190 0.000000
3 Cu 3 5.509342 5.509342 -0.018683 0.000000
4 Cu 4 5.508945 5.508945 -0.017890 0.000000
5 Cu 5 5.504472 5.504472 -0.008943 0.000000
6 Cu 6 5.489099 5.489099 0.021803 0.000000
7 Fe 7 7.723293 7.723293 0.553414 -0.000000
8 Fe 8 7.694861 7.694861 0.610277 -0.000000
9 Fe 9 7.730363 7.730363 0.539274 -0.000000
10 Fe 10 7.737892 7.737892 0.524217 -0.000000
11 Fe 11 7.717665 7.717665 0.564670 -0.000000
12 Fe 12 7.727870 7.727870 0.544260 -0.000000
13 O 13 3.119879 3.119879 -0.239757 -0.000000
14 O 14 3.126852 3.126852 -0.253704 -0.000000
15 O 15 3.136951 3.136951 -0.273901 0.000000
16 O 16 3.076414 3.076414 -0.152827 0.000000
17 O 17 3.162246 3.162246 -0.324492 0.000000
18 O 18 3.184963 3.184963 -0.369926 0.000000
19 O 19 3.143000 3.143000 -0.286000 0.000000
20 O 20 3.168246 3.168246 -0.336492 0.000000
21 O 21 3.122294 3.122294 -0.244588 0.000000
22 O 22 3.181285 3.181285 -0.362569 0.000000
23 O 23 3.108406 3.108406 -0.216811 -0.000000
24 O 24 3.076085 3.076085 -0.152170 -0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.498922191349266
-------- Informations at step = 20 ------------
Optimization Method = BFGS
Total Energy = -1222.4989221913
Real energy change = -0.0211038197
Predicted change in energy = -0.1601996393
Scaling factor = 0.8198156392
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 520.784
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.1228155226
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.1256405952
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0375576454
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 21
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.98338412 -1222.1409332471 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 1.12304564 -1209.0797418918 1.31E+01
3 Broy./Diag. 0.30E+00 10.6 1.04183692 -1206.2017551612 2.88E+00
4 Broy./Diag. 0.30E+00 10.6 1.02519928 -1240.2237128658 -3.40E+01
5 Broy./Diag. 0.30E+00 10.6 1.00800800 -1251.8371522807 -1.16E+01
6 Broy./Diag. 0.30E+00 10.6 0.92692508 -1236.6601875357 1.52E+01
7 Broy./Diag. 0.30E+00 10.6 0.94457892 -1225.8269107674 1.08E+01
8 Broy./Diag. 0.30E+00 10.6 0.82160753 -1226.8378782497 -1.01E+00
9 Broy./Diag. 0.30E+00 10.6 0.83990913 -1227.1562855379 -3.18E-01
10 Broy./Diag. 0.30E+00 10.6 0.89502325 -1227.3079587788 -1.52E-01
11 Broy./Diag. 0.30E+00 10.6 0.94748614 -1223.0251491116 4.28E+00
12 Broy./Diag. 0.30E+00 10.6 0.94474232 -1210.9750292972 1.21E+01
13 Broy./Diag. 0.30E+00 10.6 0.63893217 -1222.5030704220 -1.15E+01
14 Broy./Diag. 0.30E+00 10.6 0.64811642 -1222.3008459491 2.02E-01
15 Broy./Diag. 0.30E+00 10.6 0.74521791 -1223.4656502834 -1.16E+00
16 Broy./Diag. 0.30E+00 10.6 0.71677540 -1221.9164833303 1.55E+00
17 Broy./Diag. 0.30E+00 10.6 0.29120617 -1221.8452169930 7.13E-02
18 Broy./Diag. 0.30E+00 10.6 0.71599420 -1222.6893343545 -8.44E-01
19 Broy./Diag. 0.30E+00 10.6 0.85887961 -1221.2166170672 1.47E+00
20 Broy./Diag. 0.30E+00 10.6 0.54282932 -1221.4492343769 -2.33E-01
21 Broy./Diag. 0.30E+00 10.6 0.52086579 -1222.9892767844 -1.54E+00
22 Broy./Diag. 0.30E+00 10.6 0.27647930 -1221.6463860177 1.34E+00
23 Broy./Diag. 0.30E+00 10.6 0.29790321 -1222.9416439624 -1.30E+00
24 Broy./Diag. 0.30E+00 10.6 0.23237434 -1221.9336129516 1.01E+00
25 Broy./Diag. 0.30E+00 10.6 0.14316378 -1222.3290905971 -3.95E-01
26 Broy./Diag. 0.30E+00 10.6 0.06894944 -1222.4583864248 -1.29E-01
27 Broy./Diag. 0.30E+00 10.6 0.08352680 -1222.3533457223 1.05E-01
28 Broy./Diag. 0.30E+00 10.6 0.05671982 -1222.4781518260 -1.25E-01
29 Broy./Diag. 0.30E+00 10.6 0.02689576 -1222.5524238525 -7.43E-02
30 Broy./Diag. 0.30E+00 10.6 0.02144609 -1222.5100391330 4.24E-02
31 Broy./Diag. 0.30E+00 10.6 0.00870126 -1222.5880357042 -7.80E-02
32 Broy./Diag. 0.30E+00 10.6 0.00873777 -1222.5512390701 3.68E-02
33 Broy./Diag. 0.30E+00 10.6 0.00375365 -1222.5578057115 -6.57E-03
34 Broy./Diag. 0.30E+00 10.6 0.00414415 -1222.5597388184 -1.93E-03
35 Broy./Diag. 0.30E+00 10.6 0.00525386 -1222.5545955184 5.14E-03
36 Broy./Diag. 0.30E+00 10.6 0.00276856 -1222.5538137635 7.82E-04
37 Broy./Diag. 0.30E+00 10.6 0.00204337 -1222.5530280894 7.86E-04
38 Broy./Diag. 0.30E+00 10.6 0.00223194 -1222.5557125624 -2.68E-03
39 Broy./Diag. 0.30E+00 10.6 0.00213095 -1222.5525989573 3.11E-03
40 Broy./Diag. 0.30E+00 10.6 0.00077581 -1222.5522037377 3.95E-04
41 Broy./Diag. 0.30E+00 10.6 0.00053953 -1222.5538628739 -1.66E-03
42 Broy./Diag. 0.30E+00 10.6 0.00023345 -1222.5539793338 -1.16E-04
43 Broy./Diag. 0.30E+00 10.6 0.00018058 -1222.5531180016 8.61E-04
44 Broy./Diag. 0.30E+00 10.6 0.00015197 -1222.5536590295 -5.41E-04
45 Broy./Diag. 0.30E+00 10.6 0.00007974 -1222.5536098437 4.92E-05
46 Broy./Diag. 0.30E+00 10.6 0.00008568 -1222.5535056133 1.04E-04
47 Broy./Diag. 0.30E+00 10.6 0.00005995 -1222.5535145396 -8.93E-06
48 Broy./Diag. 0.30E+00 10.6 0.00003567 -1222.5535488142 -3.43E-05
49 Broy./Diag. 0.30E+00 10.6 0.00004256 -1222.5535751756 -2.64E-05
50 Broy./Diag. 0.30E+00 10.6 0.00003110 -1222.5535461095 2.91E-05
51 Broy./Diag. 0.30E+00 10.6 0.00001632 -1222.5535229878 2.31E-05
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000001591357
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.67389762048128
Hartree energy: 423.48196607772508
Exchange-correlation energy: -168.21805041330842
Dispersion energy: -0.15576714094754
Total energy: -1222.55352298780485
Calculate PDOS at iteration step 21
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 21
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000862
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.503744 5.503744 -0.007487 0.000000
2 Cu 2 5.512459 5.512459 -0.024918 -0.000000
3 Cu 3 5.512026 5.512026 -0.024051 -0.000000
4 Cu 4 5.504380 5.504380 -0.008760 -0.000000
5 Cu 5 5.515601 5.515601 -0.031202 -0.000000
6 Cu 6 5.521180 5.521180 -0.042361 0.000000
7 Fe 7 7.720722 7.720722 0.558556 0.000000
8 Fe 8 7.709846 7.709846 0.580307 -0.000000
9 Fe 9 7.706848 7.706848 0.586304 -0.000000
10 Fe 10 7.701604 7.701604 0.596792 -0.000000
11 Fe 11 7.693747 7.693747 0.612506 0.000000
12 Fe 12 7.717789 7.717789 0.564422 0.000000
13 O 13 3.133633 3.133633 -0.267266 0.000000
14 O 14 3.119210 3.119210 -0.238419 0.000000
15 O 15 3.144206 3.144206 -0.288411 0.000000
16 O 16 3.152106 3.152106 -0.304212 0.000000
17 O 17 3.137273 3.137273 -0.274547 0.000000
18 O 18 3.102837 3.102837 -0.205674 -0.000000
19 O 19 3.136158 3.136158 -0.272315 -0.000000
20 O 20 3.161138 3.161138 -0.322277 0.000000
21 O 21 3.134053 3.134053 -0.268107 0.000000
22 O 22 3.134689 3.134689 -0.269378 0.000000
23 O 23 3.156572 3.156572 -0.313145 -0.000000
24 O 24 3.168178 3.168178 -0.336357 -0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.553540908054856
-------- Informations at step = 21 ------------
Optimization Method = BFGS
Total Energy = -1222.5535409081
Real energy change = -0.0546187167
Predicted change in energy = -0.1379767395
Scaling factor = 0.8198156392
Step size = 0.4629570234
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 562.174
Convergence check :
Max. step size = 0.4629570234
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.1296762443
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0785689730
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0275137038
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 22
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.98365499 -1222.2938093551 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 14.01331607 -1215.8520357588 6.44E+00
3 Broy./Diag. 0.30E+00 10.6 13.92930402 -1231.7127813984 -1.59E+01
4 Broy./Diag. 0.30E+00 10.6 1.00182626 -1231.2877151031 4.25E-01
5 Broy./Diag. 0.30E+00 10.6 1.00336666 -1215.6280450172 1.57E+01
6 Broy./Diag. 0.30E+00 10.6 1.00565963 -1221.0492915975 -5.42E+00
7 Broy./Diag. 0.30E+00 10.6 0.90610707 -1235.0186691001 -1.40E+01
8 Broy./Diag. 0.30E+00 10.6 0.83613525 -1222.2339123786 1.28E+01
9 Broy./Diag. 0.30E+00 10.6 0.89190756 -1217.3483139673 4.89E+00
10 Broy./Diag. 0.30E+00 10.6 0.74999993 -1219.1111301988 -1.76E+00
11 Broy./Diag. 0.30E+00 10.6 0.83831869 -1224.0883198241 -4.98E+00
12 Broy./Diag. 0.30E+00 10.6 0.89945573 -1218.0917847048 6.00E+00
13 Broy./Diag. 0.30E+00 10.6 0.84651832 -1218.7201991284 -6.28E-01
14 Broy./Diag. 0.30E+00 10.6 0.87758202 -1222.2539823003 -3.53E+00
15 Broy./Diag. 0.30E+00 10.6 0.62635033 -1220.8220185784 1.43E+00
16 Broy./Diag. 0.30E+00 10.6 0.83855186 -1221.3167990737 -4.95E-01
17 Broy./Diag. 0.30E+00 10.6 0.74979149 -1223.4448789408 -2.13E+00
18 Broy./Diag. 0.30E+00 10.6 0.61692242 -1223.4670689407 -2.22E-02
19 Broy./Diag. 0.30E+00 10.6 0.68581745 -1223.4891415125 -2.21E-02
20 Broy./Diag. 0.30E+00 10.6 0.67831184 -1222.4805851586 1.01E+00
21 Broy./Diag. 0.30E+00 10.6 0.73001561 -1222.4212467884 5.93E-02
22 Broy./Diag. 0.30E+00 10.6 0.25666901 -1220.6090908611 1.81E+00
23 Broy./Diag. 0.30E+00 10.6 0.55498042 -1222.5202854555 -1.91E+00
24 Broy./Diag. 0.30E+00 10.6 0.38321516 -1221.9945192346 5.26E-01
25 Broy./Diag. 0.30E+00 10.6 0.27663675 -1222.9915286220 -9.97E-01
26 Broy./Diag. 0.30E+00 10.6 0.33584342 -1222.2324833771 7.59E-01
27 Broy./Diag. 0.30E+00 10.6 0.25795651 -1222.1026297088 1.30E-01
28 Broy./Diag. 0.30E+00 10.6 0.21562360 -1222.6676831894 -5.65E-01
29 Broy./Diag. 0.30E+00 10.6 0.17969440 -1222.2638974529 4.04E-01
30 Broy./Diag. 0.30E+00 10.6 0.11448133 -1222.6177577539 -3.54E-01
31 Broy./Diag. 0.30E+00 10.6 0.13200970 -1222.7369688382 -1.19E-01
32 Broy./Diag. 0.30E+00 10.6 0.05721112 -1222.6775847354 5.94E-02
33 Broy./Diag. 0.30E+00 10.6 0.02422342 -1222.4701992808 2.07E-01
34 Broy./Diag. 0.30E+00 10.6 0.00538699 -1222.5863820656 -1.16E-01
35 Broy./Diag. 0.30E+00 10.6 0.01731858 -1222.5534687295 3.29E-02
36 Broy./Diag. 0.30E+00 10.6 0.02128713 -1222.5675503889 -1.41E-02
37 Broy./Diag. 0.30E+00 10.6 0.00662761 -1222.5713877479 -3.84E-03
38 Broy./Diag. 0.30E+00 10.6 0.00108831 -1222.5696667277 1.72E-03
39 Broy./Diag. 0.30E+00 10.6 0.00185905 -1222.5722319608 -2.57E-03
40 Broy./Diag. 0.30E+00 10.6 0.00135857 -1222.5692550497 2.98E-03
41 Broy./Diag. 0.30E+00 10.6 0.00106851 -1222.5690956371 1.59E-04
42 Broy./Diag. 0.30E+00 10.6 0.00067252 -1222.5702458256 -1.15E-03
43 Broy./Diag. 0.30E+00 10.6 0.00016531 -1222.5690469291 1.20E-03
44 Broy./Diag. 0.30E+00 10.6 0.00016551 -1222.5696975972 -6.51E-04
45 Broy./Diag. 0.30E+00 10.6 0.00021152 -1222.5691370374 5.61E-04
46 Broy./Diag. 0.30E+00 10.6 0.00023101 -1222.5692906021 -1.54E-04
47 Broy./Diag. 0.30E+00 10.6 0.00014397 -1222.5696233337 -3.33E-04
48 Broy./Diag. 0.30E+00 10.6 0.00011727 -1222.5696590990 -3.58E-05
49 Broy./Diag. 0.30E+00 10.6 0.00004300 -1222.5695160191 1.43E-04
50 Broy./Diag. 0.30E+00 10.6 0.00002714 -1222.5695654485 -4.94E-05
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000001545755
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.61094458336959
Hartree energy: 423.52142176366164
Exchange-correlation energy: -168.21063598684520
Dispersion energy: -0.15572667646720
Total energy: -1222.56956544849209
Calculate PDOS at iteration step 22
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 22
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000122
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 -0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.512915 5.512915 -0.025831 0.000000
2 Cu 2 5.498643 5.498643 0.002715 -0.000000
3 Cu 3 5.513333 5.513333 -0.026667 0.000000
4 Cu 4 5.515016 5.515016 -0.030031 -0.000000
5 Cu 5 5.517539 5.517539 -0.035077 -0.000000
6 Cu 6 5.511373 5.511373 -0.022746 0.000000
7 Fe 7 7.714895 7.714895 0.570210 0.000000
8 Fe 8 7.709822 7.709822 0.580356 -0.000000
9 Fe 9 7.705045 7.705045 0.589911 -0.000000
10 Fe 10 7.704949 7.704949 0.590101 -0.000000
11 Fe 11 7.711977 7.711977 0.576046 -0.000000
12 Fe 12 7.703317 7.703317 0.593366 0.000000
13 O 13 3.142038 3.142038 -0.284077 0.000000
14 O 14 3.170355 3.170355 -0.340710 0.000000
15 O 15 3.147471 3.147471 -0.294942 -0.000000
16 O 16 3.149862 3.149862 -0.299724 0.000000
17 O 17 3.120138 3.120138 -0.240275 0.000000
18 O 18 3.151578 3.151578 -0.303155 -0.000000
19 O 19 3.131160 3.131160 -0.262320 -0.000000
20 O 20 3.111524 3.111524 -0.223048 0.000000
21 O 21 3.132324 3.132324 -0.264648 0.000000
22 O 22 3.133448 3.133448 -0.266896 -0.000000
23 O 23 3.156935 3.156935 -0.313871 -0.000000
24 O 24 3.134344 3.134344 -0.268687 0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.569570536040374
-------- Informations at step = 22 ------------
Optimization Method = BFGS
Total Energy = -1222.5695705360
Real energy change = -0.0160296280
Predicted change in energy = -0.0625713934
Scaling factor = 0.8198156392
Step size = 0.2643069800
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 551.433
Convergence check :
Max. step size = 0.2643069800
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0827853727
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0678685275
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0229465943
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 23
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.51838164 -1222.2740637442 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.99539530 -1222.8018388920 -5.28E-01
3 Broy./Diag. 0.30E+00 10.6 0.98649595 -1202.2985567846 2.05E+01
4 Broy./Diag. 0.30E+00 10.6 0.96540343 -1225.6482131911 -2.33E+01
5 Broy./Diag. 0.30E+00 10.6 0.88239785 -1229.1393033734 -3.49E+00
6 Broy./Diag. 0.30E+00 10.6 0.90354646 -1220.3222685717 8.82E+00
7 Broy./Diag. 0.30E+00 10.6 0.73490279 -1219.0019248355 1.32E+00
8 Broy./Diag. 0.30E+00 10.6 0.77958387 -1222.2207945550 -3.22E+00
9 Broy./Diag. 0.30E+00 10.6 0.74976661 -1223.3521590669 -1.13E+00
10 Broy./Diag. 0.30E+00 10.6 0.65058735 -1224.0012606930 -6.49E-01
11 Broy./Diag. 0.30E+00 10.6 0.46124989 -1222.6462726544 1.35E+00
12 Broy./Diag. 0.30E+00 10.6 0.50750602 -1222.3618043153 2.84E-01
13 Broy./Diag. 0.30E+00 10.6 0.54350049 -1221.5016138798 8.60E-01
14 Broy./Diag. 0.30E+00 10.6 0.66724703 -1221.8689440114 -3.67E-01
15 Broy./Diag. 0.30E+00 10.6 0.47199029 -1222.0885394280 -2.20E-01
16 Broy./Diag. 0.30E+00 10.6 0.27911422 -1222.7159863087 -6.27E-01
17 Broy./Diag. 0.30E+00 10.6 0.12730238 -1222.5609042162 1.55E-01
18 Broy./Diag. 0.30E+00 10.6 0.12779399 -1222.0560960878 5.05E-01
19 Broy./Diag. 0.30E+00 10.6 0.15809516 -1222.3482050740 -2.92E-01
20 Broy./Diag. 0.30E+00 10.6 0.09021341 -1222.5347963454 -1.87E-01
21 Broy./Diag. 0.30E+00 10.6 0.06573989 -1222.3283472503 2.06E-01
22 Broy./Diag. 0.30E+00 10.6 0.04866922 -1222.4520720931 -1.24E-01
23 Broy./Diag. 0.30E+00 10.6 0.03445240 -1222.5873304510 -1.35E-01
24 Broy./Diag. 0.30E+00 10.6 0.02465787 -1222.4790513818 1.08E-01
25 Broy./Diag. 0.30E+00 10.6 0.02102922 -1222.5305602749 -5.15E-02
26 Broy./Diag. 0.30E+00 10.6 0.01545271 -1222.5370547465 -6.49E-03
27 Broy./Diag. 0.30E+00 10.6 0.00742066 -1222.5047654421 3.23E-02
28 Broy./Diag. 0.30E+00 10.6 0.00365823 -1222.5164441237 -1.17E-02
29 Broy./Diag. 0.30E+00 10.6 0.00299301 -1222.5228047513 -6.36E-03
30 Broy./Diag. 0.30E+00 10.6 0.00197494 -1222.5115297396 1.13E-02
31 Broy./Diag. 0.30E+00 10.6 0.00160847 -1222.5151904658 -3.66E-03
32 Broy./Diag. 0.30E+00 10.6 0.00055851 -1222.5183846084 -3.19E-03
33 Broy./Diag. 0.30E+00 10.6 0.00027368 -1222.5167237275 1.66E-03
34 Broy./Diag. 0.30E+00 10.6 0.00023941 -1222.5167544651 -3.07E-05
35 Broy./Diag. 0.30E+00 10.6 0.00024547 -1222.5173687322 -6.14E-04
36 Broy./Diag. 0.30E+00 10.6 0.00019978 -1222.5169103761 4.58E-04
37 Broy./Diag. 0.30E+00 10.6 0.00011252 -1222.5167933461 1.17E-04
38 Broy./Diag. 0.30E+00 10.6 0.00004795 -1222.5170619334 -2.69E-04
39 Broy./Diag. 0.30E+00 10.6 0.00003708 -1222.5168735424 1.88E-04
40 Broy./Diag. 0.30E+00 10.6 0.00001172 -1222.5169356776 -6.21E-05
*** SCF run converged in 40 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000841024
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.97233322464569
Hartree energy: 423.29233479905793
Exchange-correlation energy: -168.29048215666836
Dispersion energy: -0.15555240533194
Total energy: -1222.51693567755501
Calculate PDOS at iteration step 23
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 23
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000093
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.513276 5.513276 -0.026551 0.000000
2 Cu 2 5.515813 5.515813 -0.031626 0.000000
3 Cu 3 5.514065 5.514065 -0.028131 -0.000000
4 Cu 4 5.507783 5.507783 -0.015565 0.000000
5 Cu 5 5.507183 5.507183 -0.014366 -0.000000
6 Cu 6 5.513961 5.513961 -0.027922 0.000000
7 Fe 7 7.715769 7.715769 0.568463 0.000000
8 Fe 8 7.711917 7.711917 0.576167 -0.000000
9 Fe 9 7.728411 7.728411 0.543178 0.000000
10 Fe 10 7.718322 7.718322 0.563355 -0.000000
11 Fe 11 7.728996 7.728996 0.542007 -0.000000
12 Fe 12 7.718697 7.718697 0.562607 0.000000
13 O 13 3.130708 3.130708 -0.261417 -0.000000
14 O 14 3.125036 3.125036 -0.250071 -0.000000
15 O 15 3.117244 3.117244 -0.234488 0.000000
16 O 16 3.131867 3.131867 -0.263735 -0.000000
17 O 17 3.139575 3.139575 -0.279151 0.000000
18 O 18 3.125593 3.125593 -0.251187 -0.000000
19 O 19 3.142045 3.142045 -0.284090 0.000000
20 O 20 3.152489 3.152489 -0.304977 -0.000000
21 O 21 3.140892 3.140892 -0.281783 0.000000
22 O 22 3.139432 3.139432 -0.278863 -0.000000
23 O 23 3.119664 3.119664 -0.239328 -0.000000
24 O 24 3.141262 3.141262 -0.282525 0.000000
# Total charge and spin 117.000000 117.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.516944639348822
-------- Informations at step = 23 ------------
Optimization Method = BFGS
Total Energy = -1222.5169446393
Real energy change = 0.0526258967
Predicted change in energy = -0.0582072770
Scaling factor = 0.8198156392
Step size = 0.2279732382
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 445.653
Convergence check :
Max. step size = 0.2279732382
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0918002090
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.1413842355
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0411413126
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 24
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.84864152 -1222.3463778247 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 2.09488919 -1220.3932717777 1.95E+00
3 Broy./Diag. 0.30E+00 10.6 2.04861784 -1217.1197158893 3.27E+00
4 Broy./Diag. 0.30E+00 10.6 0.88939884 -1232.9295497854 -1.58E+01
5 Broy./Diag. 0.30E+00 10.6 0.84764912 -1218.3311714028 1.46E+01
6 Broy./Diag. 0.30E+00 10.6 0.88377348 -1217.2438210311 1.09E+00
7 Broy./Diag. 0.30E+00 10.6 0.90163394 -1226.6583368020 -9.41E+00
8 Broy./Diag. 0.30E+00 10.6 0.78314376 -1223.0929741277 3.57E+00
9 Broy./Diag. 0.30E+00 10.6 0.77071270 -1223.8080781217 -7.15E-01
10 Broy./Diag. 0.30E+00 10.6 0.57670337 -1223.6658229663 1.42E-01
11 Broy./Diag. 0.30E+00 10.6 0.46544736 -1223.3521297314 3.14E-01
12 Broy./Diag. 0.30E+00 10.6 0.33988055 -1222.2320902654 1.12E+00
13 Broy./Diag. 0.30E+00 10.6 0.31625298 -1222.7083721554 -4.76E-01
14 Broy./Diag. 0.30E+00 10.6 0.21106798 -1221.4986440422 1.21E+00
15 Broy./Diag. 0.30E+00 10.6 0.29385490 -1222.5722791597 -1.07E+00
16 Broy./Diag. 0.30E+00 10.6 0.30726893 -1221.5435173881 1.03E+00
17 Broy./Diag. 0.30E+00 10.6 0.13459945 -1221.8928966732 -3.49E-01
18 Broy./Diag. 0.30E+00 10.6 0.14374169 -1222.7229861361 -8.30E-01
19 Broy./Diag. 0.30E+00 10.6 0.19150500 -1222.2945516862 4.28E-01
20 Broy./Diag. 0.30E+00 10.6 0.21103784 -1222.3780720296 -8.35E-02
21 Broy./Diag. 0.30E+00 10.6 0.09972357 -1222.4098311083 -3.18E-02
22 Broy./Diag. 0.30E+00 10.6 0.07950595 -1222.7416568910 -3.32E-01
23 Broy./Diag. 0.30E+00 10.6 0.06506396 -1222.5308366631 2.11E-01
24 Broy./Diag. 0.30E+00 10.6 0.03229033 -1222.6420916894 -1.11E-01
25 Broy./Diag. 0.30E+00 10.6 0.02127233 -1222.5847736738 5.73E-02
26 Broy./Diag. 0.30E+00 10.6 0.00449723 -1222.5952391363 -1.05E-02
27 Broy./Diag. 0.30E+00 10.6 0.01440142 -1222.5945217384 7.17E-04
28 Broy./Diag. 0.30E+00 10.6 0.01758992 -1222.5989326641 -4.41E-03
29 Broy./Diag. 0.30E+00 10.6 0.00542573 -1222.5803691799 1.86E-02
30 Broy./Diag. 0.30E+00 10.6 0.00486156 -1222.5796476230 7.22E-04
31 Broy./Diag. 0.30E+00 10.6 0.00306762 -1222.5881794530 -8.53E-03
32 Broy./Diag. 0.30E+00 10.6 0.00260548 -1222.5879608995 2.19E-04
33 Broy./Diag. 0.30E+00 10.6 0.00078984 -1222.5808779887 7.08E-03
34 Broy./Diag. 0.30E+00 10.6 0.00114381 -1222.5851513442 -4.27E-03
35 Broy./Diag. 0.30E+00 10.6 0.00074954 -1222.5841153014 1.04E-03
36 Broy./Diag. 0.30E+00 10.6 0.00038424 -1222.5839792173 1.36E-04
37 Broy./Diag. 0.30E+00 10.6 0.00014026 -1222.5836481037 3.31E-04
38 Broy./Diag. 0.30E+00 10.6 0.00008163 -1222.5844259106 -7.78E-04
39 Broy./Diag. 0.30E+00 10.6 0.00006073 -1222.5842565494 1.69E-04
40 Broy./Diag. 0.30E+00 10.6 0.00004727 -1222.5842375991 1.90E-05
41 Broy./Diag. 0.30E+00 10.6 0.00002472 -1222.5842027572 3.48E-05
*** SCF run converged in 41 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000796043
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.61002061644444
Hartree energy: 423.52622191152733
Exchange-correlation energy: -168.22928727230908
Dispersion energy: -0.15558887313467
Total energy: -1222.58420275718049
Calculate PDOS at iteration step 24
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 24
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000049
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.512409 5.512409 -0.024817 0.000000
2 Cu 2 5.516590 5.516590 -0.033180 -0.000000
3 Cu 3 5.515905 5.515905 -0.031809 -0.000000
4 Cu 4 5.503178 5.503178 -0.006355 -0.000000
5 Cu 5 5.506394 5.506394 -0.012787 0.000000
6 Cu 6 5.507285 5.507285 -0.014570 0.000000
7 Fe 7 7.721364 7.721364 0.557273 0.000000
8 Fe 8 7.716215 7.716215 0.567570 -0.000000
9 Fe 9 7.720056 7.720056 0.559888 0.000000
10 Fe 10 7.716700 7.716700 0.566600 -0.000000
11 Fe 11 7.708839 7.708839 0.582322 -0.000000
12 Fe 12 7.714287 7.714287 0.571427 0.000000
13 O 13 3.140894 3.140894 -0.281787 0.000000
14 O 14 3.111490 3.111490 -0.222981 0.000000
15 O 15 3.120603 3.120603 -0.241207 0.000000
16 O 16 3.139116 3.139116 -0.278231 -0.000000
17 O 17 3.144893 3.144893 -0.289787 -0.000000
18 O 18 3.151399 3.151399 -0.302797 -0.000000
19 O 19 3.126427 3.126427 -0.252855 0.000000
20 O 20 3.163031 3.163031 -0.326063 -0.000000
21 O 21 3.147668 3.147668 -0.295336 -0.000000
22 O 22 3.135856 3.135856 -0.271712 -0.000000
23 O 23 3.134848 3.134848 -0.269696 0.000000
24 O 24 3.124555 3.124555 -0.249109 -0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.584221015915091
-------- Informations at step = 24 ------------
Optimization Method = BFGS
Total Energy = -1222.5842210159
Real energy change = -0.0672763766
Predicted change in energy = -0.0994685135
Scaling factor = 0.8198156392
Step size = 0.2998302682
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 456.612
Convergence check :
Max. step size = 0.2998302682
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0829913220
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0660127066
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0182594156
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 25
--------------------------
Step is scaled; Scaling factor = 0.96670
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.98537759 -1222.2539202740 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 21.08630093 -1209.0508755095 1.32E+01
3 Broy./Diag. 0.30E+00 10.6 20.82958632 -1210.2719289122 -1.22E+00
4 Broy./Diag. 0.30E+00 10.6 1.00664042 -1241.7107590977 -3.14E+01
5 Broy./Diag. 0.30E+00 10.6 1.02375146 -1192.6430093459 4.91E+01
6 Broy./Diag. 0.30E+00 10.6 0.94242039 -1217.7353267129 -2.51E+01
7 Broy./Diag. 0.30E+00 10.6 0.92299507 -1234.2556094238 -1.65E+01
8 Broy./Diag. 0.30E+00 10.6 0.87433631 -1228.9275416917 5.33E+00
9 Broy./Diag. 0.30E+00 10.6 0.87353066 -1220.5030718195 8.42E+00
10 Broy./Diag. 0.30E+00 10.6 0.84950861 -1225.3670947802 -4.86E+00
11 Broy./Diag. 0.30E+00 10.6 0.97786515 -1227.1618942138 -1.79E+00
12 Broy./Diag. 0.30E+00 10.6 0.94327148 -1213.9386174571 1.32E+01
13 Broy./Diag. 0.30E+00 10.6 0.92254937 -1228.2930521188 -1.44E+01
14 Broy./Diag. 0.30E+00 10.6 0.85787636 -1218.5976241315 9.70E+00
15 Broy./Diag. 0.30E+00 10.6 0.76121054 -1220.6434484425 -2.05E+00
16 Broy./Diag. 0.30E+00 10.6 0.56010789 -1222.6963532931 -2.05E+00
17 Broy./Diag. 0.30E+00 10.6 0.52216710 -1221.9760591341 7.20E-01
18 Broy./Diag. 0.30E+00 10.6 0.75014002 -1221.5248043414 4.51E-01
19 Broy./Diag. 0.30E+00 10.6 0.71229208 -1221.8523167718 -3.28E-01
20 Broy./Diag. 0.30E+00 10.6 0.72770028 -1222.9341665561 -1.08E+00
21 Broy./Diag. 0.30E+00 10.6 0.68933628 -1222.2062456015 7.28E-01
22 Broy./Diag. 0.30E+00 10.6 0.44028620 -1222.1105219346 9.57E-02
23 Broy./Diag. 0.30E+00 10.6 0.43755818 -1222.9961615342 -8.86E-01
24 Broy./Diag. 0.30E+00 10.6 0.31425432 -1222.7786446181 2.18E-01
25 Broy./Diag. 0.30E+00 10.6 0.17236614 -1222.0587609811 7.20E-01
26 Broy./Diag. 0.30E+00 10.6 0.10554356 -1222.6314342778 -5.73E-01
27 Broy./Diag. 0.30E+00 10.6 0.12200786 -1222.3338149016 2.98E-01
28 Broy./Diag. 0.30E+00 10.6 0.08185977 -1222.2855862194 4.82E-02
29 Broy./Diag. 0.30E+00 10.6 0.08441787 -1222.5277981585 -2.42E-01
30 Broy./Diag. 0.30E+00 10.6 0.05688372 -1222.5329738162 -5.18E-03
31 Broy./Diag. 0.30E+00 10.6 0.04425445 -1222.4372629972 9.57E-02
32 Broy./Diag. 0.30E+00 10.6 0.01986834 -1222.5477020765 -1.10E-01
33 Broy./Diag. 0.30E+00 10.6 0.00725894 -1222.4827923982 6.49E-02
34 Broy./Diag. 0.30E+00 10.6 0.00865625 -1222.5079287825 -2.51E-02
35 Broy./Diag. 0.30E+00 10.6 0.00896448 -1222.5194439790 -1.15E-02
36 Broy./Diag. 0.30E+00 10.6 0.00550766 -1222.5058097274 1.36E-02
37 Broy./Diag. 0.30E+00 10.6 0.00295382 -1222.5079512627 -2.14E-03
38 Broy./Diag. 0.30E+00 10.6 0.00089093 -1222.5125422952 -4.59E-03
39 Broy./Diag. 0.30E+00 10.6 0.00053474 -1222.5093284919 3.21E-03
40 Broy./Diag. 0.30E+00 10.6 0.00043810 -1222.5118367593 -2.51E-03
41 Broy./Diag. 0.30E+00 10.7 0.00049652 -1222.5116706300 1.66E-04
42 Broy./Diag. 0.30E+00 10.6 0.00027081 -1222.5108180183 8.53E-04
43 Broy./Diag. 0.30E+00 10.6 0.00036802 -1222.5117161718 -8.98E-04
44 Broy./Diag. 0.30E+00 10.6 0.00015933 -1222.5110624759 6.54E-04
45 Broy./Diag. 0.30E+00 10.6 0.00011146 -1222.5112231837 -1.61E-04
46 Broy./Diag. 0.30E+00 10.6 0.00008005 -1222.5113329195 -1.10E-04
47 Broy./Diag. 0.30E+00 10.6 0.00006765 -1222.5112766689 5.63E-05
48 Broy./Diag. 0.30E+00 10.6 0.00002801 -1222.5111201452 1.57E-04
*** SCF run converged in 48 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000001421411
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.84567990611606
Hartree energy: 423.38239427895854
Exchange-correlation energy: -168.24787232564859
Dispersion energy: -0.15575287114994
Total energy: -1222.51112014517844
Calculate PDOS at iteration step 25
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 25
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000023
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.507255 5.507255 -0.014511 0.000000
2 Cu 2 5.493333 5.493333 0.013335 -0.000000
3 Cu 3 5.502749 5.502749 -0.005497 -0.000000
4 Cu 4 5.529461 5.529461 -0.058922 0.000000
5 Cu 5 5.523091 5.523091 -0.046182 0.000000
6 Cu 6 5.509031 5.509031 -0.018062 -0.000000
7 Fe 7 7.721300 7.721300 0.557399 0.000000
8 Fe 8 7.724948 7.724948 0.550104 -0.000000
9 Fe 9 7.712108 7.712108 0.575783 0.000000
10 Fe 10 7.709013 7.709013 0.581974 -0.000000
11 Fe 11 7.705454 7.705454 0.589091 -0.000000
12 Fe 12 7.716000 7.716000 0.568001 0.000000
13 O 13 3.124974 3.124974 -0.249947 0.000000
14 O 14 3.195496 3.195496 -0.390992 0.000000
15 O 15 3.177794 3.177794 -0.355589 0.000000
16 O 16 3.113726 3.113726 -0.227452 -0.000000
17 O 17 3.131432 3.131432 -0.262864 0.000000
18 O 18 3.115661 3.115661 -0.231322 0.000000
19 O 19 3.144239 3.144239 -0.288478 0.000000
20 O 20 3.071514 3.071514 -0.143027 -0.000000
21 O 21 3.095675 3.095675 -0.191350 -0.000000
22 O 22 3.164826 3.164826 -0.329651 0.000000
23 O 23 3.151594 3.151594 -0.303187 0.000000
24 O 24 3.159327 3.159327 -0.318654 -0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.511212859207717
-------- Informations at step = 25 ------------
Optimization Method = BFGS
Total Energy = -1222.5112128592
Real energy change = 0.0730081567
Predicted change in energy = -0.0522371720
Scaling factor = 0.9667032683
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 529.806
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0990052042
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.1338218362
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0380107676
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 26
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.98909719 -1222.3814130221 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 20.73337960 -1211.9488959269 1.04E+01
3 Broy./Diag. 0.30E+00 10.6 20.57551256 -1217.6852267526 -5.74E+00
4 Broy./Diag. 0.30E+00 10.6 1.02813146 -1227.1399910413 -9.45E+00
5 Broy./Diag. 0.30E+00 10.6 1.00338939 -1231.0022138791 -3.86E+00
6 Broy./Diag. 0.30E+00 10.6 0.92464479 -1223.1684027191 7.83E+00
7 Broy./Diag. 0.30E+00 10.6 0.92336072 -1214.2100425310 8.96E+00
8 Broy./Diag. 0.30E+00 10.6 0.86858693 -1217.0940954066 -2.88E+00
9 Broy./Diag. 0.30E+00 10.6 0.85750935 -1224.5943461887 -7.50E+00
10 Broy./Diag. 0.30E+00 10.6 0.85590742 -1224.3844349413 2.10E-01
11 Broy./Diag. 0.30E+00 10.6 0.98938197 -1223.2840046760 1.10E+00
12 Broy./Diag. 0.30E+00 10.6 0.95484999 -1210.9704426662 1.23E+01
13 Broy./Diag. 0.30E+00 10.6 0.86876322 -1223.1746090740 -1.22E+01
14 Broy./Diag. 0.30E+00 10.6 0.55901095 -1220.5822246745 2.59E+00
15 Broy./Diag. 0.30E+00 10.6 0.69287299 -1223.0148431838 -2.43E+00
16 Broy./Diag. 0.30E+00 10.6 0.46753246 -1222.2120816693 8.03E-01
17 Broy./Diag. 0.30E+00 10.6 0.75254043 -1222.7269545895 -5.15E-01
18 Broy./Diag. 0.30E+00 10.6 0.62946861 -1221.9564742213 7.70E-01
19 Broy./Diag. 0.30E+00 10.6 0.72418136 -1223.8347552180 -1.88E+00
20 Broy./Diag. 0.30E+00 10.6 0.75786893 -1222.7267839990 1.11E+00
21 Broy./Diag. 0.30E+00 10.6 0.55027080 -1222.5892743343 1.38E-01
22 Broy./Diag. 0.30E+00 10.6 0.52332578 -1221.6113872230 9.78E-01
23 Broy./Diag. 0.30E+00 10.6 0.36641901 -1222.3121223445 -7.01E-01
24 Broy./Diag. 0.30E+00 10.6 0.50564154 -1223.1356384915 -8.24E-01
25 Broy./Diag. 0.30E+00 10.6 0.37487284 -1222.4284113823 7.07E-01
26 Broy./Diag. 0.30E+00 10.6 0.14869860 -1222.4170111162 1.14E-02
27 Broy./Diag. 0.30E+00 10.6 0.12622950 -1222.8951352346 -4.78E-01
28 Broy./Diag. 0.30E+00 10.6 0.03753088 -1222.4491821862 4.46E-01
29 Broy./Diag. 0.30E+00 10.6 0.02865977 -1222.5758301316 -1.27E-01
30 Broy./Diag. 0.30E+00 10.6 0.01443442 -1222.5541646669 2.17E-02
31 Broy./Diag. 0.30E+00 10.6 0.01037987 -1222.5948117448 -4.06E-02
32 Broy./Diag. 0.30E+00 10.6 0.00971599 -1222.5847189709 1.01E-02
33 Broy./Diag. 0.30E+00 10.6 0.00818601 -1222.5892908293 -4.57E-03
34 Broy./Diag. 0.30E+00 10.6 0.00238809 -1222.6039438711 -1.47E-02
35 Broy./Diag. 0.30E+00 10.6 0.00188099 -1222.5957520003 8.19E-03
36 Broy./Diag. 0.30E+00 10.6 0.00198054 -1222.5984518489 -2.70E-03
37 Broy./Diag. 0.30E+00 10.6 0.00163875 -1222.5949311480 3.52E-03
38 Broy./Diag. 0.30E+00 10.6 0.00027107 -1222.5960563410 -1.13E-03
39 Broy./Diag. 0.30E+00 10.6 0.00022048 -1222.5961972199 -1.41E-04
40 Broy./Diag. 0.30E+00 10.6 0.00043673 -1222.5956424282 5.55E-04
41 Broy./Diag. 0.30E+00 10.6 0.00037802 -1222.5957163668 -7.39E-05
42 Broy./Diag. 0.30E+00 10.6 0.00008110 -1222.5957377860 -2.14E-05
43 Broy./Diag. 0.30E+00 10.6 0.00005670 -1222.5958593187 -1.22E-04
44 Broy./Diag. 0.30E+00 10.6 0.00004827 -1222.5956366676 2.23E-04
45 Broy./Diag. 0.30E+00 10.6 0.00004463 -1222.5957432679 -1.07E-04
46 Broy./Diag. 0.30E+00 10.6 0.00002280 -1222.5957911023 -4.78E-05
*** SCF run converged in 46 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000001427689
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.51150057580912
Hartree energy: 423.58345609765291
Exchange-correlation energy: -168.19949586042907
Dispersion energy: -0.15568278194720
Total energy: -1222.59579110230607
Calculate PDOS at iteration step 26
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 26
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511663 5.511663 -0.023326 -0.000000
2 Cu 2 5.508138 5.508138 -0.016276 -0.000000
3 Cu 3 5.511885 5.511885 -0.023771 -0.000000
4 Cu 4 5.508281 5.508281 -0.016562 -0.000000
5 Cu 5 5.514038 5.514038 -0.028076 0.000000
6 Cu 6 5.513336 5.513336 -0.026672 -0.000000
7 Fe 7 7.713689 7.713689 0.572622 0.000000
8 Fe 8 7.701335 7.701335 0.597330 -0.000000
9 Fe 9 7.702561 7.702561 0.594878 -0.000000
10 Fe 10 7.712945 7.712945 0.574109 -0.000000
11 Fe 11 7.712668 7.712668 0.574664 0.000000
12 Fe 12 7.705746 7.705746 0.588508 0.000000
13 O 13 3.133333 3.133333 -0.266666 0.000000
14 O 14 3.145051 3.145051 -0.290103 0.000000
15 O 15 3.147008 3.147008 -0.294016 0.000000
16 O 16 3.147307 3.147307 -0.294614 -0.000000
17 O 17 3.130440 3.130440 -0.260880 -0.000000
18 O 18 3.138289 3.138289 -0.276577 0.000000
19 O 19 3.141417 3.141417 -0.282834 -0.000000
20 O 20 3.144594 3.144594 -0.289188 0.000000
21 O 21 3.136445 3.136445 -0.272891 -0.000000
22 O 22 3.129379 3.129379 -0.258757 0.000000
23 O 23 3.145244 3.145244 -0.290488 -0.000000
24 O 24 3.145208 3.145208 -0.290416 0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.595772534055641
-------- Informations at step = 26 ------------
Optimization Method = BFGS
Total Energy = -1222.5957725341
Real energy change = -0.0845596748
Predicted change in energy = -0.0930092885
Scaling factor = 0.9667032683
Step size = 0.3446729005
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 508.194
Convergence check :
Max. step size = 0.3446729005
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0765178506
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0294528015
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0100435543
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 27
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.97759425 -1222.4465288131 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 2.40496777 -1218.0553085943 4.39E+00
3 Broy./Diag. 0.30E+00 10.6 2.23117928 -1235.0613019859 -1.70E+01
4 Broy./Diag. 0.30E+00 10.6 0.94134688 -1218.4570123327 1.66E+01
5 Broy./Diag. 0.30E+00 10.6 0.99921818 -1233.4233105354 -1.50E+01
6 Broy./Diag. 0.30E+00 10.6 0.95577682 -1215.4154674269 1.80E+01
7 Broy./Diag. 0.30E+00 10.6 0.90947856 -1226.7144902165 -1.13E+01
8 Broy./Diag. 0.30E+00 10.6 0.83994003 -1223.8159692601 2.90E+00
9 Broy./Diag. 0.30E+00 10.6 0.87988000 -1220.1066035271 3.71E+00
10 Broy./Diag. 0.30E+00 10.6 0.72013552 -1221.5699892681 -1.46E+00
11 Broy./Diag. 0.30E+00 10.6 0.86364294 -1223.0277686940 -1.46E+00
12 Broy./Diag. 0.30E+00 10.6 0.82094069 -1221.9185212928 1.11E+00
13 Broy./Diag. 0.30E+00 10.6 0.74802825 -1221.6488742497 2.70E-01
14 Broy./Diag. 0.30E+00 10.6 0.60446163 -1222.1389654048 -4.90E-01
15 Broy./Diag. 0.30E+00 10.6 0.72490264 -1222.9484509351 -8.09E-01
16 Broy./Diag. 0.30E+00 10.6 0.66896428 -1220.9803673665 1.97E+00
17 Broy./Diag. 0.30E+00 10.6 0.62435983 -1221.9575556906 -9.77E-01
18 Broy./Diag. 0.30E+00 10.6 0.29478443 -1222.5036266077 -5.46E-01
19 Broy./Diag. 0.30E+00 10.6 0.44612826 -1221.9698916022 5.34E-01
20 Broy./Diag. 0.30E+00 10.6 0.35694105 -1221.9938360421 -2.39E-02
21 Broy./Diag. 0.30E+00 10.6 0.24447115 -1223.0769638754 -1.08E+00
22 Broy./Diag. 0.30E+00 10.6 0.15328170 -1222.7215475536 3.55E-01
23 Broy./Diag. 0.30E+00 10.6 0.07329529 -1222.6401338683 8.14E-02
24 Broy./Diag. 0.30E+00 10.6 0.03786692 -1222.8148618362 -1.75E-01
25 Broy./Diag. 0.30E+00 10.6 0.04147838 -1222.4500226253 3.65E-01
26 Broy./Diag. 0.30E+00 10.6 0.03249135 -1222.5465349838 -9.65E-02
27 Broy./Diag. 0.30E+00 10.6 0.01794658 -1222.5600685819 -1.35E-02
28 Broy./Diag. 0.30E+00 10.6 0.01139392 -1222.5902595617 -3.02E-02
29 Broy./Diag. 0.30E+00 10.6 0.01083097 -1222.5802495986 1.00E-02
30 Broy./Diag. 0.30E+00 10.6 0.00624015 -1222.6005253722 -2.03E-02
31 Broy./Diag. 0.30E+00 10.6 0.00225861 -1222.5901372488 1.04E-02
32 Broy./Diag. 0.30E+00 10.6 0.00155735 -1222.5966554708 -6.52E-03
33 Broy./Diag. 0.30E+00 10.6 0.00108316 -1222.5922878772 4.37E-03
34 Broy./Diag. 0.30E+00 10.6 0.00020188 -1222.5907247176 1.56E-03
35 Broy./Diag. 0.30E+00 10.6 0.00033935 -1222.5923973003 -1.67E-03
36 Broy./Diag. 0.30E+00 10.6 0.00043274 -1222.5908054103 1.59E-03
37 Broy./Diag. 0.30E+00 10.6 0.00031509 -1222.5910287610 -2.23E-04
38 Broy./Diag. 0.30E+00 10.6 0.00019252 -1222.5917254913 -6.97E-04
39 Broy./Diag. 0.30E+00 10.6 0.00011110 -1222.5917014840 2.40E-05
40 Broy./Diag. 0.30E+00 10.6 0.00001026 -1222.5915723870 1.29E-04
*** SCF run converged in 40 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000539771
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.61773949827602
Hartree energy: 423.52493303203312
Exchange-correlation energy: -168.24318211401990
Dispersion energy: -0.15549366102794
Total energy: -1222.59157238700959
Calculate PDOS at iteration step 27
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 27
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 -0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.509356 5.509356 -0.018711 -0.000000
2 Cu 2 5.512490 5.512490 -0.024979 -0.000000
3 Cu 3 5.515528 5.515528 -0.031056 -0.000000
4 Cu 4 5.509766 5.509766 -0.019533 -0.000000
5 Cu 5 5.505115 5.505115 -0.010230 -0.000000
6 Cu 6 5.506144 5.506144 -0.012288 0.000000
7 Fe 7 7.719313 7.719313 0.561373 -0.000000
8 Fe 8 7.720358 7.720358 0.559285 0.000000
9 Fe 9 7.728881 7.728881 0.542238 -0.000000
10 Fe 10 7.716421 7.716421 0.567159 -0.000000
11 Fe 11 7.719338 7.719338 0.561325 0.000000
12 Fe 12 7.724656 7.724656 0.550688 0.000000
13 O 13 3.144813 3.144813 -0.289626 0.000000
14 O 14 3.127637 3.127637 -0.255274 0.000000
15 O 15 3.115429 3.115429 -0.230858 0.000000
16 O 16 3.128255 3.128255 -0.256510 -0.000000
17 O 17 3.142741 3.142741 -0.285482 -0.000000
18 O 18 3.139610 3.139610 -0.279220 -0.000000
19 O 19 3.125141 3.125141 -0.250283 -0.000000
20 O 20 3.142449 3.142449 -0.284897 -0.000000
21 O 21 3.145254 3.145254 -0.290507 0.000000
22 O 22 3.146335 3.146335 -0.292669 0.000000
23 O 23 3.127701 3.127701 -0.255401 0.000000
24 O 24 3.127271 3.127271 -0.254542 0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.591655123047303
-------- Informations at step = 27 ------------
Optimization Method = BFGS
Total Energy = -1222.5916551230
Real energy change = 0.0041174110
Predicted change in energy = -0.0179049964
Scaling factor = 0.9667032683
Step size = 0.1958685303
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 445.490
Convergence check :
Max. step size = 0.1958685303
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0628935716
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0415952080
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0147193959
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 28
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.42803230 -1222.5431904532 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.98541109 -1221.8490855247 6.94E-01
3 Broy./Diag. 0.30E+00 10.6 0.96753199 -1215.6694297592 6.18E+00
4 Broy./Diag. 0.30E+00 10.6 0.86790050 -1223.8286401043 -8.16E+00
5 Broy./Diag. 0.30E+00 10.6 0.79674372 -1221.4863183427 2.34E+00
6 Broy./Diag. 0.30E+00 10.6 0.77571847 -1222.6485517112 -1.16E+00
7 Broy./Diag. 0.30E+00 10.6 0.56462507 -1223.1385612476 -4.90E-01
8 Broy./Diag. 0.30E+00 10.6 0.54967143 -1223.9888856623 -8.50E-01
9 Broy./Diag. 0.30E+00 10.6 0.50427438 -1222.8501629792 1.14E+00
10 Broy./Diag. 0.30E+00 10.6 0.53466516 -1222.3691232434 4.81E-01
11 Broy./Diag. 0.30E+00 10.6 0.49518284 -1222.1477946272 2.21E-01
12 Broy./Diag. 0.30E+00 10.6 0.39725336 -1223.3016906580 -1.15E+00
13 Broy./Diag. 0.30E+00 10.6 0.29946502 -1221.5585056025 1.74E+00
14 Broy./Diag. 0.30E+00 10.6 0.05193842 -1222.6706271051 -1.11E+00
15 Broy./Diag. 0.30E+00 10.6 0.06939865 -1222.4662371672 2.04E-01
16 Broy./Diag. 0.30E+00 10.6 0.07811532 -1222.3894894567 7.67E-02
17 Broy./Diag. 0.30E+00 10.6 0.04771896 -1222.5433518302 -1.54E-01
18 Broy./Diag. 0.30E+00 10.6 0.04193620 -1222.4403174675 1.03E-01
19 Broy./Diag. 0.30E+00 10.6 0.02666373 -1222.5537101336 -1.13E-01
20 Broy./Diag. 0.30E+00 10.6 0.01792139 -1222.5798231231 -2.61E-02
21 Broy./Diag. 0.30E+00 10.6 0.01337106 -1222.5798628706 -3.97E-05
22 Broy./Diag. 0.30E+00 10.6 0.00842700 -1222.5870874663 -7.22E-03
23 Broy./Diag. 0.30E+00 10.6 0.00688218 -1222.6154538454 -2.84E-02
24 Broy./Diag. 0.30E+00 10.6 0.00388708 -1222.6197899326 -4.34E-03
25 Broy./Diag. 0.30E+00 10.6 0.00144296 -1222.5993022600 2.05E-02
26 Broy./Diag. 0.30E+00 10.6 0.00071958 -1222.6071363949 -7.83E-03
27 Broy./Diag. 0.30E+00 10.6 0.00054056 -1222.6061088255 1.03E-03
28 Broy./Diag. 0.30E+00 10.6 0.00037212 -1222.6049227714 1.19E-03
29 Broy./Diag. 0.30E+00 10.6 0.00040974 -1222.6054070338 -4.84E-04
30 Broy./Diag. 0.30E+00 10.6 0.00027740 -1222.6047149722 6.92E-04
31 Broy./Diag. 0.30E+00 10.6 0.00012717 -1222.6049193467 -2.04E-04
32 Broy./Diag. 0.30E+00 10.6 0.00016185 -1222.6049518609 -3.25E-05
33 Broy./Diag. 0.30E+00 10.6 0.00006567 -1222.6048548779 9.70E-05
34 Broy./Diag. 0.30E+00 10.6 0.00002973 -1222.6050079281 -1.53E-04
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000920724
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.51911062457350
Hartree energy: 423.58090382396381
Exchange-correlation energy: -168.21387633076722
Dispersion energy: -0.15557690743542
Total energy: -1222.60500792812695
Calculate PDOS at iteration step 28
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 28
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.512336 5.512336 -0.024673 -0.000000
2 Cu 2 5.509203 5.509203 -0.018405 -0.000000
3 Cu 3 5.511102 5.511102 -0.022205 -0.000000
4 Cu 4 5.509680 5.509680 -0.019359 -0.000000
5 Cu 5 5.511495 5.511495 -0.022991 -0.000000
6 Cu 6 5.509101 5.509101 -0.018201 -0.000000
7 Fe 7 7.714465 7.714465 0.571070 0.000000
8 Fe 8 7.712869 7.712869 0.574262 0.000000
9 Fe 9 7.712780 7.712780 0.574441 0.000000
10 Fe 10 7.713583 7.713583 0.572834 0.000000
11 Fe 11 7.712552 7.712552 0.574897 0.000000
12 Fe 12 7.714415 7.714415 0.571169 0.000000
13 O 13 3.134421 3.134421 -0.268842 0.000000
14 O 14 3.138691 3.138691 -0.277381 0.000000
15 O 15 3.139836 3.139836 -0.279673 0.000000
16 O 16 3.138227 3.138227 -0.276453 -0.000000
17 O 17 3.136491 3.136491 -0.272983 0.000000
18 O 18 3.142032 3.142032 -0.284063 0.000000
19 O 19 3.140535 3.140535 -0.281071 0.000000
20 O 20 3.139315 3.139315 -0.278629 -0.000000
21 O 21 3.134945 3.134945 -0.269891 0.000000
22 O 22 3.138520 3.138520 -0.277039 0.000000
23 O 23 3.139810 3.139810 -0.279619 0.000000
24 O 24 3.133597 3.133597 -0.267194 0.000000
# Total charge and spin 117.000000 117.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.605000638022602
-------- Informations at step = 28 ------------
Optimization Method = BFGS
Total Energy = -1222.6050006380
Real energy change = -0.0133455150
Predicted change in energy = -0.0148151738
Scaling factor = 0.9667032683
Step size = 0.0995511731
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 380.985
Convergence check :
Max. step size = 0.0995511731
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0346614366
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0097759843
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0026682757
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 29
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.37871751 -1222.5760271488 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.98560277 -1221.8498226638 7.26E-01
3 Broy./Diag. 0.30E+00 10.6 0.96556441 -1215.1850233738 6.66E+00
4 Broy./Diag. 0.30E+00 10.6 0.82783148 -1223.8979472620 -8.71E+00
5 Broy./Diag. 0.30E+00 10.6 0.83837937 -1221.2079144756 2.69E+00
6 Broy./Diag. 0.30E+00 10.6 0.83139697 -1221.8722321638 -6.64E-01
7 Broy./Diag. 0.30E+00 10.6 0.69708991 -1222.7451623885 -8.73E-01
8 Broy./Diag. 0.30E+00 10.6 0.57890765 -1224.3030483828 -1.56E+00
9 Broy./Diag. 0.30E+00 10.6 0.45945756 -1222.3356789647 1.97E+00
10 Broy./Diag. 0.30E+00 10.6 0.50335971 -1222.4369710800 -1.01E-01
11 Broy./Diag. 0.30E+00 10.6 0.34628071 -1222.4154610128 2.15E-02
12 Broy./Diag. 0.30E+00 10.6 0.22664993 -1223.3635669683 -9.48E-01
13 Broy./Diag. 0.30E+00 10.6 0.09635646 -1222.4952000736 8.68E-01
14 Broy./Diag. 0.30E+00 10.6 0.10573831 -1222.7447783627 -2.50E-01
15 Broy./Diag. 0.30E+00 10.6 0.11668807 -1222.6064147469 1.38E-01
16 Broy./Diag. 0.30E+00 10.6 0.08780503 -1222.3614128248 2.45E-01
17 Broy./Diag. 0.30E+00 10.6 0.08226881 -1222.4639921623 -1.03E-01
18 Broy./Diag. 0.30E+00 10.6 0.10852198 -1222.4879435190 -2.40E-02
19 Broy./Diag. 0.30E+00 10.6 0.07295448 -1222.6531793522 -1.65E-01
20 Broy./Diag. 0.30E+00 10.6 0.05920054 -1222.4369229402 2.16E-01
21 Broy./Diag. 0.30E+00 10.6 0.03950107 -1222.5178920401 -8.10E-02
22 Broy./Diag. 0.30E+00 10.6 0.02407732 -1222.6275672909 -1.10E-01
23 Broy./Diag. 0.30E+00 10.6 0.01152552 -1222.6301366030 -2.57E-03
24 Broy./Diag. 0.30E+00 10.6 0.00345320 -1222.5866245685 4.35E-02
25 Broy./Diag. 0.30E+00 10.6 0.00105122 -1222.6100360733 -2.34E-02
26 Broy./Diag. 0.30E+00 10.6 0.00241399 -1222.6053237011 4.71E-03
27 Broy./Diag. 0.30E+00 10.6 0.00252526 -1222.6080718458 -2.75E-03
28 Broy./Diag. 0.30E+00 10.6 0.00137158 -1222.6045748345 3.50E-03
29 Broy./Diag. 0.30E+00 10.6 0.00130509 -1222.6033570980 1.22E-03
30 Broy./Diag. 0.30E+00 10.6 0.00085721 -1222.6048638316 -1.51E-03
31 Broy./Diag. 0.30E+00 10.6 0.00115719 -1222.6034555019 1.41E-03
32 Broy./Diag. 0.30E+00 10.6 0.00042982 -1222.6042759081 -8.20E-04
33 Broy./Diag. 0.30E+00 10.6 0.00035176 -1222.6046296727 -3.54E-04
34 Broy./Diag. 0.30E+00 10.6 0.00022745 -1222.6043287937 3.01E-04
35 Broy./Diag. 0.30E+00 10.6 0.00007695 -1222.6043547592 -2.60E-05
36 Broy./Diag. 0.30E+00 10.6 0.00004103 -1222.6043192011 3.56E-05
37 Broy./Diag. 0.30E+00 10.6 0.00004922 -1222.6044510498 -1.32E-04
38 Broy./Diag. 0.30E+00 10.6 0.00005704 -1222.6044463810 4.67E-06
39 Broy./Diag. 0.30E+00 10.6 0.00004448 -1222.6043524487 9.39E-05
40 Broy./Diag. 0.30E+00 10.6 0.00001403 -1222.6043391071 1.33E-05
*** SCF run converged in 40 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000846966
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52972730995839
Hartree energy: 423.57506187436826
Exchange-correlation energy: -168.21799783942149
Dispersion energy: -0.15556131284669
Total energy: -1222.60433910714050
Calculate PDOS at iteration step 29
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 29
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.508761 5.508761 -0.017522 -0.000000
2 Cu 2 5.509522 5.509522 -0.019044 -0.000000
3 Cu 3 5.512004 5.512004 -0.024009 -0.000000
4 Cu 4 5.509880 5.509880 -0.019760 -0.000000
5 Cu 5 5.510287 5.510287 -0.020573 -0.000000
6 Cu 6 5.511564 5.511564 -0.023128 -0.000000
7 Fe 7 7.716040 7.716040 0.567920 -0.000000
8 Fe 8 7.712525 7.712525 0.574951 0.000000
9 Fe 9 7.713092 7.713092 0.573816 0.000000
10 Fe 10 7.715142 7.715142 0.569716 0.000000
11 Fe 11 7.716524 7.716524 0.566951 0.000000
12 Fe 12 7.714626 7.714626 0.570748 -0.000000
13 O 13 3.138808 3.138808 -0.277616 0.000000
14 O 14 3.140264 3.140264 -0.280528 -0.000000
15 O 15 3.138456 3.138456 -0.276912 -0.000000
16 O 16 3.137675 3.137675 -0.275351 0.000000
17 O 17 3.137781 3.137781 -0.275562 0.000000
18 O 18 3.130883 3.130883 -0.261766 0.000000
19 O 19 3.134914 3.134914 -0.269828 -0.000000
20 O 20 3.138127 3.138127 -0.276255 0.000000
21 O 21 3.136444 3.136444 -0.272888 0.000000
22 O 22 3.137161 3.137161 -0.274321 0.000000
23 O 23 3.134759 3.134759 -0.269518 0.000000
24 O 24 3.144761 3.144761 -0.289522 0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.604386587894396
-------- Informations at step = 29 ------------
Optimization Method = BFGS
Total Energy = -1222.6043865879
Real energy change = 0.0006140501
Predicted change in energy = -0.0011065174
Scaling factor = 0.9667032683
Step size = 0.0630914657
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 444.761
Convergence check :
Max. step size = 0.0630914657
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0152397897
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0161653859
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0043663508
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 30
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.40515508 -1222.5962829303 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.98514302 -1222.1657927720 4.30E-01
3 Broy./Diag. 0.30E+00 10.6 0.96728071 -1216.6446369290 5.52E+00
4 Broy./Diag. 0.30E+00 10.6 0.89879067 -1222.7825975736 -6.14E+00
5 Broy./Diag. 0.30E+00 10.6 0.87135076 -1224.7407151993 -1.96E+00
6 Broy./Diag. 0.30E+00 10.6 0.76902962 -1221.0786336781 3.66E+00
7 Broy./Diag. 0.30E+00 10.6 0.68546942 -1222.1586635417 -1.08E+00
8 Broy./Diag. 0.30E+00 10.6 0.53084370 -1223.3574624083 -1.20E+00
9 Broy./Diag. 0.30E+00 10.6 0.42657267 -1223.5819625021 -2.25E-01
10 Broy./Diag. 0.30E+00 10.6 0.25910593 -1222.3814577759 1.20E+00
11 Broy./Diag. 0.30E+00 10.6 0.26557964 -1222.4238677437 -4.24E-02
12 Broy./Diag. 0.30E+00 10.6 0.37865342 -1222.4964575734 -7.26E-02
13 Broy./Diag. 0.30E+00 10.6 0.14364201 -1222.6388225296 -1.42E-01
14 Broy./Diag. 0.30E+00 10.6 0.13146480 -1222.3845437576 2.54E-01
15 Broy./Diag. 0.30E+00 10.6 0.07289976 -1222.6143678070 -2.30E-01
16 Broy./Diag. 0.30E+00 10.6 0.09570829 -1222.4334798615 1.81E-01
17 Broy./Diag. 0.30E+00 10.6 0.05317818 -1222.5858410693 -1.52E-01
18 Broy./Diag. 0.30E+00 10.6 0.02265288 -1222.6212781696 -3.54E-02
19 Broy./Diag. 0.30E+00 10.6 0.01133354 -1222.6211398803 1.38E-04
20 Broy./Diag. 0.30E+00 10.6 0.00623159 -1222.5803399640 4.08E-02
21 Broy./Diag. 0.30E+00 10.6 0.00419932 -1222.6124391818 -3.21E-02
22 Broy./Diag. 0.30E+00 10.6 0.00394519 -1222.6068599446 5.58E-03
23 Broy./Diag. 0.30E+00 10.6 0.00287064 -1222.6044363140 2.42E-03
24 Broy./Diag. 0.30E+00 10.6 0.00131970 -1222.6060870726 -1.65E-03
25 Broy./Diag. 0.30E+00 10.6 0.00080198 -1222.6051811764 9.06E-04
26 Broy./Diag. 0.30E+00 10.6 0.00045505 -1222.6060212692 -8.40E-04
27 Broy./Diag. 0.30E+00 10.6 0.00042423 -1222.6051488742 8.72E-04
28 Broy./Diag. 0.30E+00 10.6 0.00014760 -1222.6053370384 -1.88E-04
29 Broy./Diag. 0.30E+00 10.6 0.00017556 -1222.6058999359 -5.63E-04
30 Broy./Diag. 0.30E+00 10.6 0.00016117 -1222.6057446939 1.55E-04
31 Broy./Diag. 0.30E+00 10.6 0.00010801 -1222.6056737986 7.09E-05
32 Broy./Diag. 0.30E+00 10.6 0.00004074 -1222.6054099473 2.64E-04
33 Broy./Diag. 0.30E+00 10.6 0.00001536 -1222.6056621145 -2.52E-04
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000810682
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52823721058280
Hartree energy: 423.57615305686664
Exchange-correlation energy: -168.21893194360860
Dispersion energy: -0.15555129874420
Total energy: -1222.60566211446530
Calculate PDOS at iteration step 30
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 30
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511018 5.511018 -0.022035 -0.000000
2 Cu 2 5.508974 5.508974 -0.017948 -0.000000
3 Cu 3 5.511380 5.511380 -0.022760 -0.000000
4 Cu 4 5.509546 5.509546 -0.019092 -0.000000
5 Cu 5 5.510790 5.510790 -0.021580 -0.000000
6 Cu 6 5.510021 5.510021 -0.020041 -0.000000
7 Fe 7 7.715529 7.715529 0.568943 0.000000
8 Fe 8 7.714157 7.714157 0.571687 -0.000000
9 Fe 9 7.714378 7.714378 0.571243 0.000000
10 Fe 10 7.715745 7.715745 0.568509 0.000000
11 Fe 11 7.715563 7.715563 0.568875 0.000000
12 Fe 12 7.715020 7.715020 0.569960 -0.000000
13 O 13 3.135737 3.135737 -0.271473 0.000000
14 O 14 3.139015 3.139015 -0.278030 -0.000000
15 O 15 3.137452 3.137452 -0.274904 0.000000
16 O 16 3.137964 3.137964 -0.275929 0.000000
17 O 17 3.135316 3.135316 -0.270632 0.000000
18 O 18 3.137934 3.137934 -0.275868 0.000000
19 O 19 3.138263 3.138263 -0.276526 0.000000
20 O 20 3.137948 3.137948 -0.275896 0.000000
21 O 21 3.136358 3.136358 -0.272717 0.000000
22 O 22 3.136520 3.136520 -0.273041 0.000000
23 O 23 3.138107 3.138107 -0.276215 0.000000
24 O 24 3.137265 3.137265 -0.274531 -0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.605626417865778
-------- Informations at step = 30 ------------
Optimization Method = BFGS
Total Energy = -1222.6056264179
Real energy change = -0.0012398300
Predicted change in energy = -0.0012596608
Scaling factor = 0.9667032683
Step size = 0.0382883035
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 370.479
Convergence check :
Max. step size = 0.0382883035
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0099318100
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0029322363
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0009137560
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 31
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.10400277 -1222.6033935043 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.56013603 -1222.5179046341 8.55E-02
3 Broy./Diag. 0.30E+00 10.6 0.75600102 -1220.2118134268 2.31E+00
4 Broy./Diag. 0.30E+00 10.6 0.59747513 -1222.6470229479 -2.44E+00
5 Broy./Diag. 0.30E+00 10.6 0.40602390 -1223.0273309201 -3.80E-01
6 Broy./Diag. 0.30E+00 10.6 0.49566175 -1221.8554326442 1.17E+00
7 Broy./Diag. 0.30E+00 10.6 0.32224868 -1222.2867875634 -4.31E-01
8 Broy./Diag. 0.30E+00 10.6 0.30203548 -1222.4194559869 -1.33E-01
9 Broy./Diag. 0.30E+00 10.6 0.21561443 -1223.2343656542 -8.15E-01
10 Broy./Diag. 0.30E+00 10.6 0.18872206 -1222.8166752926 4.18E-01
11 Broy./Diag. 0.30E+00 10.6 0.04759685 -1222.4982098432 3.18E-01
12 Broy./Diag. 0.30E+00 10.6 0.02120566 -1222.6671447434 -1.69E-01
13 Broy./Diag. 0.30E+00 10.6 0.00887847 -1222.5974291844 6.97E-02
14 Broy./Diag. 0.30E+00 10.6 0.01578321 -1222.5976562408 -2.27E-04
15 Broy./Diag. 0.30E+00 10.6 0.01548782 -1222.5929977783 4.66E-03
16 Broy./Diag. 0.30E+00 10.6 0.00747546 -1222.5978278874 -4.83E-03
17 Broy./Diag. 0.30E+00 10.6 0.00646123 -1222.5923247822 5.50E-03
18 Broy./Diag. 0.30E+00 10.6 0.00184495 -1222.6033386330 -1.10E-02
19 Broy./Diag. 0.30E+00 10.6 0.00158835 -1222.6012792782 2.06E-03
20 Broy./Diag. 0.30E+00 10.6 0.00104928 -1222.6044223818 -3.14E-03
21 Broy./Diag. 0.30E+00 10.6 0.00110238 -1222.6070848827 -2.66E-03
22 Broy./Diag. 0.30E+00 10.6 0.00067865 -1222.6065374689 5.47E-04
23 Broy./Diag. 0.30E+00 10.6 0.00048533 -1222.6042621854 2.28E-03
24 Broy./Diag. 0.30E+00 10.6 0.00025474 -1222.6055891848 -1.33E-03
25 Broy./Diag. 0.30E+00 10.6 0.00018200 -1222.6062310555 -6.42E-04
26 Broy./Diag. 0.30E+00 10.6 0.00021307 -1222.6056843072 5.47E-04
27 Broy./Diag. 0.30E+00 10.6 0.00011206 -1222.6057210170 -3.67E-05
28 Broy./Diag. 0.30E+00 10.6 0.00009673 -1222.6058500097 -1.29E-04
29 Broy./Diag. 0.30E+00 10.6 0.00005655 -1222.6057399309 1.10E-04
30 Broy./Diag. 0.30E+00 10.6 0.00004826 -1222.6057770255 -3.71E-05
31 Broy./Diag. 0.30E+00 10.6 0.00002873 -1222.6057284494 4.86E-05
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000818234
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52615225100499
Hartree energy: 423.57723390660874
Exchange-correlation energy: -168.21799075732463
Dispersion energy: -0.15555471020819
Total energy: -1222.60572844940521
Calculate PDOS at iteration step 31
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 31
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511152 5.511152 -0.022304 -0.000000
2 Cu 2 5.509518 5.509518 -0.019037 -0.000000
3 Cu 3 5.511141 5.511141 -0.022283 -0.000000
4 Cu 4 5.509678 5.509678 -0.019356 -0.000000
5 Cu 5 5.510595 5.510595 -0.021191 -0.000000
6 Cu 6 5.509816 5.509816 -0.019632 -0.000000
7 Fe 7 7.715215 7.715215 0.569570 -0.000000
8 Fe 8 7.714362 7.714362 0.571275 0.000000
9 Fe 9 7.714460 7.714460 0.571081 0.000000
10 Fe 10 7.715011 7.715011 0.569979 -0.000000
11 Fe 11 7.714925 7.714925 0.570150 0.000000
12 Fe 12 7.714507 7.714507 0.570986 0.000000
13 O 13 3.135772 3.135772 -0.271544 0.000000
14 O 14 3.138369 3.138369 -0.276738 0.000000
15 O 15 3.138331 3.138331 -0.276663 -0.000000
16 O 16 3.137233 3.137233 -0.274466 -0.000000
17 O 17 3.137202 3.137202 -0.274403 0.000000
18 O 18 3.138462 3.138462 -0.276924 0.000000
19 O 19 3.138390 3.138390 -0.276781 0.000000
20 O 20 3.138335 3.138335 -0.276671 -0.000000
21 O 21 3.135683 3.135683 -0.271366 0.000000
22 O 22 3.137890 3.137890 -0.275781 0.000000
23 O 23 3.136673 3.136673 -0.273347 0.000000
24 O 24 3.137278 3.137278 -0.274556 0.000000
# Total charge and spin 117.000000 117.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.605698794413684
-------- Informations at step = 31 ------------
Optimization Method = BFGS
Total Energy = -1222.6056987944
Real energy change = -0.0000723765
Predicted change in energy = -0.0001041793
Scaling factor = 0.9667032683
Step size = 0.0141338341
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 349.163
Convergence check :
Max. step size = 0.0141338341
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0044738259
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0027599292
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0008989301
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 32
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.02462553 -1222.6052864894 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.31197095 -1222.6137015019 -8.42E-03
3 Broy./Diag. 0.30E+00 10.6 0.42359883 -1221.8219895291 7.92E-01
4 Broy./Diag. 0.30E+00 10.6 0.31583767 -1222.6249529550 -8.03E-01
5 Broy./Diag. 0.30E+00 10.6 0.32570693 -1222.4489388225 1.76E-01
6 Broy./Diag. 0.30E+00 10.6 0.33935583 -1222.7925383495 -3.44E-01
7 Broy./Diag. 0.30E+00 10.6 0.23064129 -1222.7341132415 5.84E-02
8 Broy./Diag. 0.30E+00 10.6 0.22105268 -1222.4763856824 2.58E-01
9 Broy./Diag. 0.30E+00 10.6 0.04775392 -1222.5851097477 -1.09E-01
10 Broy./Diag. 0.30E+00 10.6 0.02693106 -1222.7186368030 -1.34E-01
11 Broy./Diag. 0.30E+00 10.6 0.02074636 -1222.5785028186 1.40E-01
12 Broy./Diag. 0.30E+00 10.6 0.01342438 -1222.5750083730 3.49E-03
13 Broy./Diag. 0.30E+00 10.6 0.01006802 -1222.6172941646 -4.23E-02
14 Broy./Diag. 0.30E+00 10.6 0.00290898 -1222.6081103320 9.18E-03
15 Broy./Diag. 0.30E+00 10.6 0.00342450 -1222.5957116617 1.24E-02
16 Broy./Diag. 0.30E+00 10.6 0.00239265 -1222.6025482488 -6.84E-03
17 Broy./Diag. 0.30E+00 10.6 0.00172900 -1222.6039854561 -1.44E-03
18 Broy./Diag. 0.30E+00 10.6 0.00145813 -1222.6033827707 6.03E-04
19 Broy./Diag. 0.30E+00 10.6 0.00133645 -1222.6049897944 -1.61E-03
20 Broy./Diag. 0.30E+00 10.6 0.00075539 -1222.6058241637 -8.34E-04
21 Broy./Diag. 0.30E+00 10.6 0.00013898 -1222.6053769497 4.47E-04
22 Broy./Diag. 0.30E+00 10.6 0.00021943 -1222.6059304058 -5.53E-04
23 Broy./Diag. 0.30E+00 10.6 0.00023115 -1222.6059404437 -1.00E-05
24 Broy./Diag. 0.30E+00 10.6 0.00016211 -1222.6055978971 3.43E-04
25 Broy./Diag. 0.30E+00 10.6 0.00011355 -1222.6058881686 -2.90E-04
26 Broy./Diag. 0.30E+00 10.6 0.00004795 -1222.6059798439 -9.17E-05
27 Broy./Diag. 0.30E+00 10.6 0.00005630 -1222.6056941063 2.86E-04
28 Broy./Diag. 0.30E+00 10.6 0.00003796 -1222.6057743817 -8.03E-05
29 Broy./Diag. 0.30E+00 10.6 0.00003748 -1222.6058809898 -1.07E-04
30 Broy./Diag. 0.30E+00 10.6 0.00002848 -1222.6058647855 1.62E-05
*** SCF run converged in 30 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000796420
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52701766322048
Hartree energy: 423.57679990865330
Exchange-correlation energy: -168.21856188368861
Dispersion energy: -0.15555133401987
Total energy: -1222.60586478553932
Calculate PDOS at iteration step 32
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 32
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511099 5.511099 -0.022199 -0.000000
2 Cu 2 5.509390 5.509390 -0.018780 -0.000000
3 Cu 3 5.511029 5.511029 -0.022059 -0.000000
4 Cu 4 5.509728 5.509728 -0.019457 -0.000000
5 Cu 5 5.510597 5.510597 -0.021194 -0.000000
6 Cu 6 5.509889 5.509889 -0.019778 -0.000000
7 Fe 7 7.715184 7.715184 0.569632 -0.000000
8 Fe 8 7.714654 7.714654 0.570692 0.000000
9 Fe 9 7.714683 7.714683 0.570634 0.000000
10 Fe 10 7.714951 7.714951 0.570098 -0.000000
11 Fe 11 7.715298 7.715298 0.569403 0.000000
12 Fe 12 7.714765 7.714765 0.570471 -0.000000
13 O 13 3.135744 3.135744 -0.271488 -0.000000
14 O 14 3.138550 3.138550 -0.277100 0.000000
15 O 15 3.138178 3.138178 -0.276355 0.000000
16 O 16 3.137136 3.137136 -0.274271 0.000000
17 O 17 3.136569 3.136569 -0.273138 0.000000
18 O 18 3.138039 3.138039 -0.276077 -0.000000
19 O 19 3.138361 3.138361 -0.276723 0.000000
20 O 20 3.137997 3.137997 -0.275995 0.000000
21 O 21 3.135961 3.135961 -0.271922 0.000000
22 O 22 3.137919 3.137919 -0.275837 -0.000000
23 O 23 3.136795 3.136795 -0.273590 0.000000
24 O 24 3.137483 3.137483 -0.274966 -0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.605814145686736
-------- Informations at step = 32 ------------
Optimization Method = BFGS
Total Energy = -1222.6058141457
Real energy change = -0.0001153513
Predicted change in energy = -0.0000722314
Scaling factor = 0.9667032683
Step size = 0.0124454087
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 338.807
Convergence check :
Max. step size = 0.0124454087
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0040189867
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0022414599
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0005765392
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 33
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.08227538 -1222.6057037119 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.56567775 -1222.6053252447 3.78E-04
3 Broy./Diag. 0.30E+00 10.6 0.78596751 -1220.7254061141 1.88E+00
4 Broy./Diag. 0.30E+00 10.6 0.58510172 -1221.6473300384 -9.22E-01
5 Broy./Diag. 0.30E+00 10.6 0.46172561 -1222.9613097959 -1.31E+00
6 Broy./Diag. 0.30E+00 10.6 0.48257427 -1222.4984326642 4.63E-01
7 Broy./Diag. 0.30E+00 10.6 0.36543065 -1223.1299410769 -6.32E-01
8 Broy./Diag. 0.30E+00 10.6 0.24728370 -1222.8509759374 2.79E-01
9 Broy./Diag. 0.30E+00 10.6 0.13860086 -1222.2538910385 5.97E-01
10 Broy./Diag. 0.30E+00 10.6 0.16311995 -1222.6837070092 -4.30E-01
11 Broy./Diag. 0.30E+00 10.6 0.03222780 -1222.8391030765 -1.55E-01
12 Broy./Diag. 0.30E+00 10.6 0.01003762 -1222.5508646518 2.88E-01
13 Broy./Diag. 0.30E+00 10.6 0.00738258 -1222.6131285863 -6.23E-02
14 Broy./Diag. 0.30E+00 10.6 0.00660451 -1222.5895597536 2.36E-02
15 Broy./Diag. 0.30E+00 10.6 0.00469958 -1222.5913947974 -1.84E-03
16 Broy./Diag. 0.30E+00 10.6 0.00282253 -1222.5959152149 -4.52E-03
17 Broy./Diag. 0.30E+00 10.6 0.00414101 -1222.6014410722 -5.53E-03
18 Broy./Diag. 0.30E+00 10.6 0.00438486 -1222.6014921174 -5.10E-05
19 Broy./Diag. 0.30E+00 10.6 0.00156044 -1222.6029351641 -1.44E-03
20 Broy./Diag. 0.30E+00 10.6 0.00079906 -1222.6052634326 -2.33E-03
21 Broy./Diag. 0.30E+00 10.6 0.00092416 -1222.6056850470 -4.22E-04
22 Broy./Diag. 0.30E+00 10.6 0.00046687 -1222.6056493543 3.57E-05
23 Broy./Diag. 0.30E+00 10.6 0.00013117 -1222.6059142884 -2.65E-04
24 Broy./Diag. 0.30E+00 10.6 0.00014098 -1222.6060034038 -8.91E-05
25 Broy./Diag. 0.30E+00 10.6 0.00008301 -1222.6059913396 1.21E-05
26 Broy./Diag. 0.30E+00 10.6 0.00004518 -1222.6059100943 8.12E-05
27 Broy./Diag. 0.30E+00 10.6 0.00005034 -1222.6059405872 -3.05E-05
28 Broy./Diag. 0.30E+00 10.6 0.00005678 -1222.6059091404 3.14E-05
29 Broy./Diag. 0.30E+00 10.6 0.00006833 -1222.6058958189 1.33E-05
30 Broy./Diag. 0.30E+00 10.6 0.00002608 -1222.6058819648 1.39E-05
*** SCF run converged in 30 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000756990
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52870468048604
Hartree energy: 423.57599011390244
Exchange-correlation energy: -168.21946087933472
Dispersion energy: -0.15554673971657
Total energy: -1222.60588196476169
Calculate PDOS at iteration step 33
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 33
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511068 5.511068 -0.022136 -0.000000
2 Cu 2 5.509318 5.509318 -0.018636 -0.000000
3 Cu 3 5.510808 5.510808 -0.021615 0.000000
4 Cu 4 5.509802 5.509802 -0.019604 -0.000000
5 Cu 5 5.510429 5.510429 -0.020857 -0.000000
6 Cu 6 5.510063 5.510063 -0.020126 -0.000000
7 Fe 7 7.715411 7.715411 0.569178 -0.000000
8 Fe 8 7.715022 7.715022 0.569955 -0.000000
9 Fe 9 7.715042 7.715042 0.569915 0.000000
10 Fe 10 7.715458 7.715458 0.569084 -0.000000
11 Fe 11 7.716045 7.716045 0.567910 0.000000
12 Fe 12 7.714329 7.714329 0.571343 -0.000000
13 O 13 3.135582 3.135582 -0.271164 0.000000
14 O 14 3.139031 3.139031 -0.278062 0.000000
15 O 15 3.137794 3.137794 -0.275589 -0.000000
16 O 16 3.136662 3.136662 -0.273323 0.000000
17 O 17 3.135788 3.135788 -0.271577 0.000000
18 O 18 3.137896 3.137896 -0.275791 -0.000000
19 O 19 3.137906 3.137906 -0.275812 -0.000000
20 O 20 3.137459 3.137459 -0.274919 -0.000000
21 O 21 3.136928 3.136928 -0.273856 0.000000
22 O 22 3.137539 3.137539 -0.275079 -0.000000
23 O 23 3.136422 3.136422 -0.272844 0.000000
24 O 24 3.138197 3.138197 -0.276394 0.000000
# Total charge and spin 117.000000 117.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.605879597070953
-------- Informations at step = 33 ------------
Optimization Method = BFGS
Total Energy = -1222.6058795971
Real energy change = -0.0000654514
Predicted change in energy = -0.0001206790
Scaling factor = 0.9667032683
Step size = 0.0354177110
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 338.897
Convergence check :
Max. step size = 0.0354177110
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0105708222
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0025103230
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0006245230
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 34
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.01978890 -1222.6058530849 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.23571356 -1222.5960019073 9.85E-03
3 Broy./Diag. 0.30E+00 10.6 0.26210588 -1222.3225172322 2.73E-01
4 Broy./Diag. 0.30E+00 10.6 0.17741754 -1222.6464784486 -3.24E-01
5 Broy./Diag. 0.30E+00 10.6 0.21448458 -1222.5539778156 9.25E-02
6 Broy./Diag. 0.30E+00 10.6 0.14504672 -1222.6139144100 -5.99E-02
7 Broy./Diag. 0.30E+00 10.6 0.13117773 -1222.6190402851 -5.13E-03
8 Broy./Diag. 0.30E+00 10.6 0.14966029 -1222.6061071489 1.29E-02
9 Broy./Diag. 0.30E+00 10.6 0.10242225 -1222.6260940718 -2.00E-02
10 Broy./Diag. 0.30E+00 10.6 0.08028336 -1222.5812599148 4.48E-02
11 Broy./Diag. 0.30E+00 10.6 0.00851705 -1222.6031795227 -2.19E-02
12 Broy./Diag. 0.30E+00 10.6 0.00316669 -1222.6207115886 -1.75E-02
13 Broy./Diag. 0.30E+00 10.6 0.00361133 -1222.5989883553 2.17E-02
14 Broy./Diag. 0.30E+00 10.6 0.00195711 -1222.6013096655 -2.32E-03
15 Broy./Diag. 0.30E+00 10.6 0.00230760 -1222.6101229214 -8.81E-03
16 Broy./Diag. 0.30E+00 10.6 0.00343201 -1222.6051993319 4.92E-03
17 Broy./Diag. 0.30E+00 10.6 0.00246996 -1222.6022074868 2.99E-03
18 Broy./Diag. 0.30E+00 10.6 0.00156078 -1222.6041391163 -1.93E-03
19 Broy./Diag. 0.30E+00 10.6 0.00148350 -1222.6063273531 -2.19E-03
20 Broy./Diag. 0.30E+00 10.6 0.00110534 -1222.6058859354 4.41E-04
21 Broy./Diag. 0.30E+00 10.6 0.00071090 -1222.6057076463 1.78E-04
22 Broy./Diag. 0.30E+00 10.6 0.00020845 -1222.6055872541 1.20E-04
23 Broy./Diag. 0.30E+00 10.6 0.00006450 -1222.6058993507 -3.12E-04
24 Broy./Diag. 0.30E+00 10.6 0.00008456 -1222.6060983521 -1.99E-04
25 Broy./Diag. 0.30E+00 10.6 0.00005510 -1222.6059188729 1.79E-04
26 Broy./Diag. 0.30E+00 10.6 0.00007592 -1222.6058559576 6.29E-05
27 Broy./Diag. 0.30E+00 10.6 0.00005450 -1222.6058887943 -3.28E-05
28 Broy./Diag. 0.30E+00 10.6 0.00001491 -1222.6059820290 -9.32E-05
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000763364
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52771550799434
Hartree energy: 423.57648248660610
Exchange-correlation energy: -168.21906273295960
Dispersion energy: -0.15554815056599
Total energy: -1222.60598202895994
Calculate PDOS at iteration step 34
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 34
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511051 5.511051 -0.022102 -0.000000
2 Cu 2 5.509299 5.509299 -0.018598 -0.000000
3 Cu 3 5.510803 5.510803 -0.021606 -0.000000
4 Cu 4 5.509783 5.509783 -0.019566 -0.000000
5 Cu 5 5.510549 5.510549 -0.021097 -0.000000
6 Cu 6 5.510055 5.510055 -0.020109 -0.000000
7 Fe 7 7.715394 7.715394 0.569211 -0.000000
8 Fe 8 7.714951 7.714951 0.570099 0.000000
9 Fe 9 7.714963 7.714963 0.570073 0.000000
10 Fe 10 7.715269 7.715269 0.569462 0.000000
11 Fe 11 7.715500 7.715500 0.569000 0.000000
12 Fe 12 7.714418 7.714418 0.571164 -0.000000
13 O 13 3.135676 3.135676 -0.271352 -0.000000
14 O 14 3.138997 3.138997 -0.277993 0.000000
15 O 15 3.138062 3.138062 -0.276124 0.000000
16 O 16 3.136777 3.136777 -0.273554 0.000000
17 O 17 3.135865 3.135865 -0.271730 0.000000
18 O 18 3.137894 3.137894 -0.275787 0.000000
19 O 19 3.137837 3.137837 -0.275674 0.000000
20 O 20 3.137573 3.137573 -0.275146 0.000000
21 O 21 3.136680 3.136680 -0.273360 0.000000
22 O 22 3.137611 3.137611 -0.275222 0.000000
23 O 23 3.136867 3.136867 -0.273734 -0.000000
24 O 24 3.138128 3.138128 -0.276255 -0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.605937281443630
-------- Informations at step = 34 ------------
Optimization Method = BFGS
Total Energy = -1222.6059372814
Real energy change = -0.0000576844
Predicted change in energy = -0.0000525071
Scaling factor = 0.9667032683
Step size = 0.0153355029
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 317.594
Convergence check :
Max. step size = 0.0153355029
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0033272721
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0011183505
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0003657057
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 35
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.01445626 -1222.6059032421 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.18768725 -1222.5966224930 9.28E-03
3 Broy./Diag. 0.30E+00 10.6 0.20097781 -1222.4602458117 1.36E-01
4 Broy./Diag. 0.30E+00 10.6 0.21199933 -1222.6298477645 -1.70E-01
5 Broy./Diag. 0.30E+00 10.6 0.17062737 -1222.5476345830 8.22E-02
6 Broy./Diag. 0.30E+00 10.6 0.10690491 -1222.6430320326 -9.54E-02
7 Broy./Diag. 0.30E+00 10.6 0.09617130 -1222.5640035605 7.90E-02
8 Broy./Diag. 0.30E+00 10.6 0.08586210 -1222.5815526201 -1.75E-02
9 Broy./Diag. 0.30E+00 10.6 0.06861528 -1222.6067058787 -2.52E-02
10 Broy./Diag. 0.30E+00 10.6 0.05422541 -1222.6488975024 -4.22E-02
11 Broy./Diag. 0.30E+00 10.6 0.03184855 -1222.6260178266 2.29E-02
12 Broy./Diag. 0.30E+00 10.6 0.00377096 -1222.5688394541 5.72E-02
13 Broy./Diag. 0.30E+00 10.6 0.00569096 -1222.6301553123 -6.13E-02
14 Broy./Diag. 0.30E+00 10.6 0.00596599 -1222.6040033985 2.62E-02
15 Broy./Diag. 0.30E+00 10.6 0.00622606 -1222.6047510066 -7.48E-04
16 Broy./Diag. 0.30E+00 10.6 0.00511661 -1222.6035540046 1.20E-03
17 Broy./Diag. 0.30E+00 10.6 0.00066087 -1222.6056053986 -2.05E-03
18 Broy./Diag. 0.30E+00 10.6 0.00064509 -1222.6053037570 3.02E-04
19 Broy./Diag. 0.30E+00 10.6 0.00073150 -1222.6055925814 -2.89E-04
20 Broy./Diag. 0.30E+00 10.6 0.00048497 -1222.6056464800 -5.39E-05
21 Broy./Diag. 0.30E+00 10.6 0.00043944 -1222.6058666333 -2.20E-04
22 Broy./Diag. 0.30E+00 10.6 0.00031777 -1222.6059572487 -9.06E-05
23 Broy./Diag. 0.30E+00 10.6 0.00011711 -1222.6058802812 7.70E-05
24 Broy./Diag. 0.30E+00 10.6 0.00010599 -1222.6060192363 -1.39E-04
25 Broy./Diag. 0.30E+00 10.6 0.00005687 -1222.6059529839 6.63E-05
26 Broy./Diag. 0.30E+00 10.6 0.00007955 -1222.6059104210 4.26E-05
27 Broy./Diag. 0.30E+00 10.6 0.00006576 -1222.6059630031 -5.26E-05
28 Broy./Diag. 0.30E+00 10.6 0.00001679 -1222.6060228247 -5.98E-05
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000761841
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52729917221416
Hartree energy: 423.57667828564036
Exchange-correlation energy: -168.21888236437451
Dispersion energy: -0.15554877815718
Total energy: -1222.60602282472769
Calculate PDOS at iteration step 35
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 35
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511092 5.511092 -0.022185 -0.000000
2 Cu 2 5.509396 5.509396 -0.018793 0.000000
3 Cu 3 5.510751 5.510751 -0.021501 -0.000000
4 Cu 4 5.509753 5.509753 -0.019506 0.000000
5 Cu 5 5.510527 5.510527 -0.021053 -0.000000
6 Cu 6 5.510045 5.510045 -0.020089 -0.000000
7 Fe 7 7.715327 7.715327 0.569346 -0.000000
8 Fe 8 7.714936 7.714936 0.570128 -0.000000
9 Fe 9 7.715177 7.715177 0.569645 -0.000000
10 Fe 10 7.715235 7.715235 0.569530 -0.000000
11 Fe 11 7.715003 7.715003 0.569993 0.000000
12 Fe 12 7.714424 7.714424 0.571153 -0.000000
13 O 13 3.135734 3.135734 -0.271469 0.000000
14 O 14 3.138966 3.138966 -0.277931 0.000000
15 O 15 3.138087 3.138087 -0.276174 -0.000000
16 O 16 3.136806 3.136806 -0.273612 -0.000000
17 O 17 3.136239 3.136239 -0.272477 0.000000
18 O 18 3.138092 3.138092 -0.276184 -0.000000
19 O 19 3.137719 3.137719 -0.275438 0.000000
20 O 20 3.137684 3.137684 -0.275369 -0.000000
21 O 21 3.136620 3.136620 -0.273240 0.000000
22 O 22 3.137549 3.137549 -0.275097 -0.000000
23 O 23 3.136877 3.136877 -0.273754 0.000000
24 O 24 3.137961 3.137961 -0.275923 0.000000
# Total charge and spin 117.000000 117.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.605969458006939
-------- Informations at step = 35 ------------
Optimization Method = BFGS
Total Energy = -1222.6059694580
Real energy change = -0.0000321766
Predicted change in energy = -0.0000217167
Scaling factor = 0.9667032683
Step size = 0.0055897763
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 317.678
Convergence check :
Max. step size = 0.0055897763
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0023410753
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0007785507
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002499224
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 36
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.05014178 -1222.6059488870 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.46313096 -1222.5991009391 6.85E-03
3 Broy./Diag. 0.30E+00 10.6 0.37732862 -1221.9200049407 6.79E-01
4 Broy./Diag. 0.30E+00 10.6 0.40477294 -1222.7007502454 -7.81E-01
5 Broy./Diag. 0.30E+00 10.6 0.33971441 -1222.4136985538 2.87E-01
6 Broy./Diag. 0.30E+00 10.6 0.22280849 -1222.6348652709 -2.21E-01
7 Broy./Diag. 0.30E+00 10.6 0.23510908 -1222.7118554491 -7.70E-02
8 Broy./Diag. 0.30E+00 10.6 0.20809405 -1222.4577367791 2.54E-01
9 Broy./Diag. 0.30E+00 10.6 0.12985182 -1222.6026008819 -1.45E-01
10 Broy./Diag. 0.30E+00 10.6 0.11835538 -1222.5802168789 2.24E-02
11 Broy./Diag. 0.30E+00 10.6 0.02693179 -1222.6949917168 -1.15E-01
12 Broy./Diag. 0.30E+00 10.6 0.00414578 -1222.5199849189 1.75E-01
13 Broy./Diag. 0.30E+00 10.6 0.01112134 -1222.6292385323 -1.09E-01
14 Broy./Diag. 0.30E+00 10.6 0.00643392 -1222.6010383335 2.82E-02
15 Broy./Diag. 0.30E+00 10.6 0.00893263 -1222.6006140684 4.24E-04
16 Broy./Diag. 0.30E+00 10.6 0.00609640 -1222.6008686161 -2.55E-04
17 Broy./Diag. 0.30E+00 10.6 0.00378785 -1222.6013987438 -5.30E-04
18 Broy./Diag. 0.30E+00 10.6 0.00278363 -1222.6051178141 -3.72E-03
19 Broy./Diag. 0.30E+00 10.6 0.00274909 -1222.6026257565 2.49E-03
20 Broy./Diag. 0.30E+00 10.6 0.00055606 -1222.6043888117 -1.76E-03
21 Broy./Diag. 0.30E+00 10.6 0.00047742 -1222.6050053159 -6.17E-04
22 Broy./Diag. 0.30E+00 10.6 0.00050643 -1222.6057753963 -7.70E-04
23 Broy./Diag. 0.30E+00 10.6 0.00038810 -1222.6060923302 -3.17E-04
24 Broy./Diag. 0.30E+00 10.6 0.00037783 -1222.6052731295 8.19E-04
25 Broy./Diag. 0.30E+00 10.6 0.00013813 -1222.6060880367 -8.15E-04
26 Broy./Diag. 0.30E+00 10.6 0.00012896 -1222.6061422523 -5.42E-05
27 Broy./Diag. 0.30E+00 10.6 0.00007431 -1222.6061391688 3.08E-06
28 Broy./Diag. 0.30E+00 10.6 0.00007458 -1222.6060159161 1.23E-04
29 Broy./Diag. 0.30E+00 10.6 0.00003718 -1222.6059568331 5.91E-05
30 Broy./Diag. 0.30E+00 10.6 0.00003107 -1222.6060719216 -1.15E-04
31 Broy./Diag. 0.30E+00 10.6 0.00002691 -1222.6060431612 2.88E-05
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000756697
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52686483678303
Hartree energy: 423.57691932965315
Exchange-correlation energy: -168.21870883491982
Dispersion energy: -0.15554935260705
Total energy: -1222.60604316119247
Calculate PDOS at iteration step 36
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 36
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511120 5.511120 -0.022240 -0.000000
2 Cu 2 5.509457 5.509457 -0.018914 0.000000
3 Cu 3 5.510597 5.510597 -0.021193 0.000000
4 Cu 4 5.509855 5.509855 -0.019711 0.000000
5 Cu 5 5.510542 5.510542 -0.021084 -0.000000
6 Cu 6 5.510048 5.510048 -0.020096 0.000000
7 Fe 7 7.715407 7.715407 0.569186 -0.000000
8 Fe 8 7.714873 7.714873 0.570253 -0.000000
9 Fe 9 7.715296 7.715296 0.569407 0.000000
10 Fe 10 7.715366 7.715366 0.569267 -0.000000
11 Fe 11 7.714515 7.714515 0.570969 0.000000
12 Fe 12 7.714325 7.714325 0.571350 -0.000000
13 O 13 3.135684 3.135684 -0.271369 -0.000000
14 O 14 3.139343 3.139343 -0.278687 0.000000
15 O 15 3.138330 3.138330 -0.276659 -0.000000
16 O 16 3.136334 3.136334 -0.272669 -0.000000
17 O 17 3.136323 3.136323 -0.272645 0.000000
18 O 18 3.138253 3.138253 -0.276507 -0.000000
19 O 19 3.137318 3.137318 -0.274635 -0.000000
20 O 20 3.137583 3.137583 -0.275166 0.000000
21 O 21 3.136821 3.136821 -0.273642 0.000000
22 O 22 3.137595 3.137595 -0.275190 -0.000000
23 O 23 3.136913 3.136913 -0.273827 -0.000000
24 O 24 3.138100 3.138100 -0.276200 -0.000000
# Total charge and spin 117.000000 117.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606001720232371
-------- Informations at step = 36 ------------
Optimization Method = BFGS
Total Energy = -1222.6060017202
Real energy change = -0.0000322622
Predicted change in energy = -0.0000324983
Scaling factor = 0.9667032683
Step size = 0.0169333574
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 349.465
Convergence check :
Max. step size = 0.0169333574
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0055868325
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0008344380
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002534686
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 37
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.01379023 -1222.6059984679 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.20114899 -1222.6054676265 5.31E-04
3 Broy./Diag. 0.30E+00 10.6 0.20516576 -1222.4960306554 1.09E-01
4 Broy./Diag. 0.30E+00 10.6 0.22888595 -1222.6211409131 -1.25E-01
5 Broy./Diag. 0.30E+00 10.6 0.21816306 -1222.5144768670 1.07E-01
6 Broy./Diag. 0.30E+00 10.6 0.11445148 -1222.6364286450 -1.22E-01
7 Broy./Diag. 0.30E+00 10.6 0.10254468 -1222.5594887063 7.69E-02
8 Broy./Diag. 0.30E+00 10.6 0.06601895 -1222.6090672930 -4.96E-02
9 Broy./Diag. 0.30E+00 10.6 0.07342991 -1222.5848542538 2.42E-02
10 Broy./Diag. 0.30E+00 10.6 0.04174474 -1222.6205128416 -3.57E-02
11 Broy./Diag. 0.30E+00 10.6 0.03839010 -1222.5963333550 2.42E-02
12 Broy./Diag. 0.30E+00 10.6 0.00389329 -1222.5980224826 -1.69E-03
13 Broy./Diag. 0.30E+00 10.6 0.00712587 -1222.6206730350 -2.27E-02
14 Broy./Diag. 0.30E+00 10.6 0.00432660 -1222.6122722932 8.40E-03
15 Broy./Diag. 0.30E+00 10.6 0.00588594 -1222.6013781422 1.09E-02
16 Broy./Diag. 0.30E+00 10.6 0.00424168 -1222.6008982894 4.80E-04
17 Broy./Diag. 0.30E+00 10.6 0.00228429 -1222.6075082126 -6.61E-03
18 Broy./Diag. 0.30E+00 10.6 0.00175196 -1222.6052156498 2.29E-03
19 Broy./Diag. 0.30E+00 10.6 0.00142334 -1222.6051334882 8.22E-05
20 Broy./Diag. 0.30E+00 10.6 0.00138548 -1222.6059973731 -8.64E-04
21 Broy./Diag. 0.30E+00 10.6 0.00043194 -1222.6060925304 -9.52E-05
22 Broy./Diag. 0.30E+00 10.6 0.00039110 -1222.6057533884 3.39E-04
23 Broy./Diag. 0.30E+00 10.6 0.00009411 -1222.6060281349 -2.75E-04
24 Broy./Diag. 0.30E+00 10.6 0.00009040 -1222.6059482239 7.99E-05
25 Broy./Diag. 0.30E+00 10.6 0.00007166 -1222.6059477277 4.96E-07
26 Broy./Diag. 0.30E+00 10.6 0.00008827 -1222.6060349265 -8.72E-05
27 Broy./Diag. 0.30E+00 10.6 0.00004682 -1222.6060193073 1.56E-05
28 Broy./Diag. 0.30E+00 10.6 0.00003445 -1222.6059977839 2.15E-05
29 Broy./Diag. 0.30E+00 10.6 0.00001894 -1222.6059909874 6.80E-06
*** SCF run converged in 29 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000756173
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52708145274255
Hartree energy: 423.57682543099577
Exchange-correlation energy: -168.21877972720904
Dispersion energy: -0.15554900381157
Total energy: -1222.60599098738930
Calculate PDOS at iteration step 37
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 37
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511132 5.511132 -0.022265 0.000000
2 Cu 2 5.509496 5.509496 -0.018992 0.000000
3 Cu 3 5.510575 5.510575 -0.021151 0.000000
4 Cu 4 5.509854 5.509854 -0.019708 0.000000
5 Cu 5 5.510511 5.510511 -0.021022 0.000000
6 Cu 6 5.510065 5.510065 -0.020129 0.000000
7 Fe 7 7.715455 7.715455 0.569091 -0.000000
8 Fe 8 7.715036 7.715036 0.569928 -0.000000
9 Fe 9 7.715225 7.715225 0.569550 0.000000
10 Fe 10 7.715395 7.715395 0.569210 -0.000000
11 Fe 11 7.714438 7.714438 0.571124 0.000000
12 Fe 12 7.714322 7.714322 0.571357 -0.000000
13 O 13 3.135606 3.135606 -0.271213 -0.000000
14 O 14 3.139328 3.139328 -0.278657 -0.000000
15 O 15 3.138396 3.138396 -0.276791 0.000000
16 O 16 3.136319 3.136319 -0.272639 0.000000
17 O 17 3.136486 3.136486 -0.272973 -0.000000
18 O 18 3.138279 3.138279 -0.276558 -0.000000
19 O 19 3.137244 3.137244 -0.274488 0.000000
20 O 20 3.137488 3.137488 -0.274977 0.000000
21 O 21 3.136908 3.136908 -0.273816 -0.000000
22 O 22 3.137516 3.137516 -0.275033 -0.000000
23 O 23 3.136783 3.136783 -0.273567 -0.000000
24 O 24 3.138141 3.138141 -0.276282 -0.000000
# Total charge and spin 117.000000 117.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606016542675434
-------- Informations at step = 37 ------------
Optimization Method = BFGS
Total Energy = -1222.6060165427
Real energy change = -0.0000148224
Predicted change in energy = -0.0000091735
Scaling factor = 0.9667032683
Step size = 0.0056892678
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 328.279
Convergence check :
Max. step size = 0.0056892678
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0016379463
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0007411253
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002044952
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 38
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.01664515 -1222.6060032472 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.23819828 -1222.6082523354 -2.25E-03
3 Broy./Diag. 0.30E+00 10.6 0.25175172 -1222.2466995135 3.62E-01
4 Broy./Diag. 0.30E+00 10.6 0.24784765 -1222.6492321701 -4.03E-01
5 Broy./Diag. 0.30E+00 10.6 0.27019004 -1222.3742013375 2.75E-01
6 Broy./Diag. 0.30E+00 10.6 0.14744095 -1222.6768212823 -3.03E-01
7 Broy./Diag. 0.30E+00 10.6 0.12111899 -1222.6089206243 6.79E-02
8 Broy./Diag. 0.30E+00 10.6 0.08637380 -1222.5718520439 3.71E-02
9 Broy./Diag. 0.30E+00 10.6 0.04940402 -1222.6113085033 -3.95E-02
10 Broy./Diag. 0.30E+00 10.6 0.03233695 -1222.6669514122 -5.56E-02
11 Broy./Diag. 0.30E+00 10.6 0.02201005 -1222.6296858090 3.73E-02
12 Broy./Diag. 0.30E+00 10.6 0.00335866 -1222.5674891770 6.22E-02
13 Broy./Diag. 0.30E+00 10.6 0.00646367 -1222.6240524024 -5.66E-02
14 Broy./Diag. 0.30E+00 10.6 0.00515309 -1222.6058922661 1.82E-02
15 Broy./Diag. 0.30E+00 10.6 0.00516491 -1222.6022361008 3.66E-03
16 Broy./Diag. 0.30E+00 10.6 0.00410068 -1222.6003294633 1.91E-03
17 Broy./Diag. 0.30E+00 10.6 0.00057422 -1222.6054043939 -5.07E-03
18 Broy./Diag. 0.30E+00 10.6 0.00046646 -1222.6049103776 4.94E-04
19 Broy./Diag. 0.30E+00 10.6 0.00033353 -1222.6049913393 -8.10E-05
20 Broy./Diag. 0.30E+00 10.6 0.00038897 -1222.6054709970 -4.80E-04
21 Broy./Diag. 0.30E+00 10.6 0.00032648 -1222.6061368090 -6.66E-04
22 Broy./Diag. 0.30E+00 10.6 0.00024070 -1222.6061093651 2.74E-05
23 Broy./Diag. 0.30E+00 10.6 0.00028294 -1222.6059901171 1.19E-04
24 Broy./Diag. 0.30E+00 10.6 0.00015102 -1222.6059015608 8.86E-05
25 Broy./Diag. 0.30E+00 10.6 0.00007415 -1222.6061325964 -2.31E-04
26 Broy./Diag. 0.30E+00 10.6 0.00002854 -1222.6061156749 1.69E-05
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000758618
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52726412309767
Hartree energy: 423.57663079875670
Exchange-correlation energy: -168.21889296380385
Dispersion energy: -0.15554849289794
Total energy: -1222.60611567492992
Calculate PDOS at iteration step 38
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 38
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511133 5.511133 -0.022265 0.000000
2 Cu 2 5.509475 5.509475 -0.018949 0.000000
3 Cu 3 5.510521 5.510521 -0.021043 0.000000
4 Cu 4 5.509964 5.509964 -0.019928 0.000000
5 Cu 5 5.510557 5.510557 -0.021113 0.000000
6 Cu 6 5.510046 5.510046 -0.020092 0.000000
7 Fe 7 7.715395 7.715395 0.569209 0.000000
8 Fe 8 7.715297 7.715297 0.569406 0.000000
9 Fe 9 7.715040 7.715040 0.569919 0.000000
10 Fe 10 7.715524 7.715524 0.568951 -0.000000
11 Fe 11 7.714328 7.714328 0.571344 0.000000
12 Fe 12 7.714429 7.714429 0.571142 -0.000000
13 O 13 3.135569 3.135569 -0.271138 -0.000000
14 O 14 3.139524 3.139524 -0.279048 -0.000000
15 O 15 3.138711 3.138711 -0.277422 0.000000
16 O 16 3.135904 3.135904 -0.271809 -0.000000
17 O 17 3.136428 3.136428 -0.272857 -0.000000
18 O 18 3.138236 3.138236 -0.276473 -0.000000
19 O 19 3.137026 3.137026 -0.274051 0.000000
20 O 20 3.137197 3.137197 -0.274394 0.000000
21 O 21 3.136973 3.136973 -0.273946 -0.000000
22 O 22 3.137589 3.137589 -0.275179 -0.000000
23 O 23 3.136829 3.136829 -0.273659 -0.000000
24 O 24 3.138304 3.138304 -0.276607 -0.000000
# Total charge and spin 117.000000 117.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606041681593297
-------- Informations at step = 38 ------------
Optimization Method = BFGS
Total Energy = -1222.6060416816
Real energy change = -0.0000251389
Predicted change in energy = -0.0000211742
Scaling factor = 0.9667032683
Step size = 0.0154932458
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 296.099
Convergence check :
Max. step size = 0.0154932458
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0052996460
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0009341478
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002202914
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 39
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.01602953 -1222.6060346108 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.21265142 -1222.6078221553 -1.79E-03
3 Broy./Diag. 0.30E+00 10.6 0.21020463 -1222.4761263927 1.32E-01
4 Broy./Diag. 0.30E+00 10.6 0.18875690 -1222.6200785145 -1.44E-01
5 Broy./Diag. 0.30E+00 10.6 0.16677534 -1222.5229285305 9.71E-02
6 Broy./Diag. 0.30E+00 10.6 0.10478124 -1222.6398711674 -1.17E-01
7 Broy./Diag. 0.30E+00 10.6 0.08051593 -1222.6134124871 2.65E-02
8 Broy./Diag. 0.30E+00 10.6 0.06315169 -1222.5908922772 2.25E-02
9 Broy./Diag. 0.30E+00 10.6 0.02296003 -1222.6053728910 -1.45E-02
10 Broy./Diag. 0.30E+00 10.6 0.01399413 -1222.6267765236 -2.14E-02
11 Broy./Diag. 0.30E+00 10.6 0.01131915 -1222.6094061504 1.74E-02
12 Broy./Diag. 0.30E+00 10.6 0.00347946 -1222.5924509348 1.70E-02
13 Broy./Diag. 0.30E+00 10.6 0.00480590 -1222.6168181165 -2.44E-02
14 Broy./Diag. 0.30E+00 10.6 0.00245620 -1222.6089547150 7.86E-03
15 Broy./Diag. 0.30E+00 10.7 0.00261986 -1222.6029953234 5.96E-03
16 Broy./Diag. 0.30E+00 10.6 0.00194348 -1222.6034290103 -4.34E-04
17 Broy./Diag. 0.30E+00 10.6 0.00113578 -1222.6061930836 -2.76E-03
18 Broy./Diag. 0.30E+00 10.6 0.00080051 -1222.6061012361 9.18E-05
19 Broy./Diag. 0.30E+00 10.6 0.00075096 -1222.6055139000 5.87E-04
20 Broy./Diag. 0.30E+00 10.6 0.00059782 -1222.6056290923 -1.15E-04
21 Broy./Diag. 0.30E+00 10.6 0.00038289 -1222.6061152206 -4.86E-04
22 Broy./Diag. 0.30E+00 10.6 0.00030909 -1222.6061646887 -4.95E-05
23 Broy./Diag. 0.30E+00 10.6 0.00010802 -1222.6061235160 4.12E-05
24 Broy./Diag. 0.30E+00 10.6 0.00010263 -1222.6060069229 1.17E-04
25 Broy./Diag. 0.30E+00 10.6 0.00004620 -1222.6060158330 -8.91E-06
26 Broy./Diag. 0.30E+00 10.6 0.00002529 -1222.6061347509 -1.19E-04
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000759137
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52757679152000
Hartree energy: 423.57644249388704
Exchange-correlation energy: -168.21903668982671
Dispersion energy: -0.15554820644701
Total energy: -1222.60613475094374
Calculate PDOS at iteration step 39
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 39
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511148 5.511148 -0.022295 -0.000000
2 Cu 2 5.509449 5.509449 -0.018899 0.000000
3 Cu 3 5.510508 5.510508 -0.021016 0.000000
4 Cu 4 5.510035 5.510035 -0.020070 0.000000
5 Cu 5 5.510547 5.510547 -0.021093 0.000000
6 Cu 6 5.510023 5.510023 -0.020047 -0.000000
7 Fe 7 7.715569 7.715569 0.568863 0.000000
8 Fe 8 7.715357 7.715357 0.569286 -0.000000
9 Fe 9 7.714977 7.714977 0.570046 0.000000
10 Fe 10 7.715539 7.715539 0.568923 -0.000000
11 Fe 11 7.714355 7.714355 0.571291 0.000000
12 Fe 12 7.714446 7.714446 0.571109 -0.000000
13 O 13 3.135430 3.135430 -0.270860 -0.000000
14 O 14 3.139748 3.139748 -0.279497 -0.000000
15 O 15 3.138802 3.138802 -0.277604 0.000000
16 O 16 3.135796 3.135796 -0.271591 -0.000000
17 O 17 3.136493 3.136493 -0.272986 -0.000000
18 O 18 3.138337 3.138337 -0.276674 -0.000000
19 O 19 3.136876 3.136876 -0.273753 0.000000
20 O 20 3.136985 3.136985 -0.273970 -0.000000
21 O 21 3.136963 3.136963 -0.273926 -0.000000
22 O 22 3.137571 3.137571 -0.275143 -0.000000
23 O 23 3.136752 3.136752 -0.273504 -0.000000
24 O 24 3.138295 3.138295 -0.276589 0.000000
# Total charge and spin 117.000000 117.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606052035066114
-------- Informations at step = 39 ------------
Optimization Method = BFGS
Total Energy = -1222.6060520351
Real energy change = -0.0000103535
Predicted change in energy = -0.0000074167
Scaling factor = 0.9667032683
Step size = 0.0105362404
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 296.275
Convergence check :
Max. step size = 0.0105362404
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0027776897
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0010169441
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002207803
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 40
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.02069096 -1222.6060504809 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.24690700 -1222.6057244467 3.26E-04
3 Broy./Diag. 0.30E+00 10.6 0.27816660 -1222.2443800501 3.61E-01
4 Broy./Diag. 0.30E+00 10.6 0.16659098 -1222.6491182591 -4.05E-01
5 Broy./Diag. 0.30E+00 10.6 0.16666960 -1222.5145633133 1.35E-01
6 Broy./Diag. 0.30E+00 10.6 0.16990258 -1222.6500989397 -1.36E-01
7 Broy./Diag. 0.30E+00 10.6 0.12665833 -1222.5625928855 8.75E-02
8 Broy./Diag. 0.30E+00 10.6 0.12358756 -1222.5978583371 -3.53E-02
9 Broy./Diag. 0.30E+00 10.6 0.08001832 -1222.6117489625 -1.39E-02
10 Broy./Diag. 0.30E+00 10.6 0.07025115 -1222.6350746655 -2.33E-02
11 Broy./Diag. 0.30E+00 10.6 0.01915577 -1222.6297390479 5.34E-03
12 Broy./Diag. 0.30E+00 10.6 0.00388692 -1222.5774263474 5.23E-02
13 Broy./Diag. 0.30E+00 10.6 0.00649201 -1222.6251883241 -4.78E-02
14 Broy./Diag. 0.30E+00 10.6 0.00640588 -1222.6130277777 1.22E-02
15 Broy./Diag. 0.30E+00 10.6 0.00376196 -1222.6002038127 1.28E-02
16 Broy./Diag. 0.30E+00 10.6 0.00322795 -1222.6040437410 -3.84E-03
17 Broy./Diag. 0.30E+00 10.6 0.00259546 -1222.6053945539 -1.35E-03
18 Broy./Diag. 0.30E+00 10.6 0.00254860 -1222.6052563307 1.38E-04
19 Broy./Diag. 0.30E+00 10.6 0.00157058 -1222.6049617672 2.95E-04
20 Broy./Diag. 0.30E+00 10.6 0.00144926 -1222.6057553368 -7.94E-04
21 Broy./Diag. 0.30E+00 10.7 0.00079588 -1222.6058775230 -1.22E-04
22 Broy./Diag. 0.30E+00 10.6 0.00074706 -1222.6063060434 -4.29E-04
23 Broy./Diag. 0.30E+00 10.6 0.00006259 -1222.6056033325 7.03E-04
24 Broy./Diag. 0.30E+00 10.6 0.00016554 -1222.6062727455 -6.69E-04
25 Broy./Diag. 0.30E+00 10.6 0.00028214 -1222.6058044708 4.68E-04
26 Broy./Diag. 0.30E+00 10.6 0.00018035 -1222.6058133561 -8.89E-06
27 Broy./Diag. 0.30E+00 10.6 0.00009319 -1222.6059645519 -1.51E-04
28 Broy./Diag. 0.30E+00 10.6 0.00006280 -1222.6060790198 -1.14E-04
29 Broy./Diag. 0.30E+00 10.6 0.00005973 -1222.6060257967 5.32E-05
30 Broy./Diag. 0.30E+00 10.6 0.00003007 -1222.6060380172 -1.22E-05
31 Broy./Diag. 0.30E+00 10.6 0.00002407 -1222.6061013271 -6.33E-05
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000762431
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52791370427951
Hartree energy: 423.57625306494970
Exchange-correlation energy: -168.21915077520231
Dispersion energy: -0.15554818106874
Total energy: -1222.60610132708621
Calculate PDOS at iteration step 40
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 40
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 -0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511158 5.511158 -0.022316 -0.000000
2 Cu 2 5.509393 5.509393 -0.018787 0.000000
3 Cu 3 5.510526 5.510526 -0.021052 -0.000000
4 Cu 4 5.510098 5.510098 -0.020196 0.000000
5 Cu 5 5.510591 5.510591 -0.021183 -0.000000
6 Cu 6 5.509975 5.509975 -0.019949 -0.000000
7 Fe 7 7.715538 7.715538 0.568924 0.000000
8 Fe 8 7.715397 7.715397 0.569206 -0.000000
9 Fe 9 7.714997 7.714997 0.570007 0.000000
10 Fe 10 7.715501 7.715501 0.568997 -0.000000
11 Fe 11 7.714403 7.714403 0.571194 0.000000
12 Fe 12 7.714537 7.714537 0.570925 -0.000000
13 O 13 3.135451 3.135451 -0.270903 0.000000
14 O 14 3.139857 3.139857 -0.279715 -0.000000
15 O 15 3.138846 3.138846 -0.277693 0.000000
16 O 16 3.135711 3.135711 -0.271422 -0.000000
17 O 17 3.136432 3.136432 -0.272864 0.000000
18 O 18 3.138442 3.138442 -0.276883 -0.000000
19 O 19 3.136784 3.136784 -0.273568 0.000000
20 O 20 3.136895 3.136895 -0.273790 -0.000000
21 O 21 3.136725 3.136725 -0.273450 -0.000000
22 O 22 3.137634 3.137634 -0.275269 -0.000000
23 O 23 3.136915 3.136915 -0.273831 -0.000000
24 O 24 3.138193 3.138193 -0.276386 0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606065122479777
-------- Informations at step = 40 ------------
Optimization Method = BFGS
Total Energy = -1222.6060651225
Real energy change = -0.0000130874
Predicted change in energy = -0.0000095006
Scaling factor = 0.9667032683
Step size = 0.0141442972
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 349.490
Convergence check :
Max. step size = 0.0141442972
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0035267288
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0009353469
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002035072
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 41
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.02795495 -1222.6060686683 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.29957810 -1222.6018418754 4.23E-03
3 Broy./Diag. 0.30E+00 10.6 0.30568452 -1222.1787345493 4.23E-01
4 Broy./Diag. 0.30E+00 10.6 0.28512155 -1222.6591429241 -4.80E-01
5 Broy./Diag. 0.30E+00 10.6 0.22608688 -1222.4629392091 1.96E-01
6 Broy./Diag. 0.30E+00 10.6 0.24508827 -1222.6343862883 -1.71E-01
7 Broy./Diag. 0.30E+00 10.6 0.21144940 -1222.6268375171 7.55E-03
8 Broy./Diag. 0.30E+00 10.6 0.14932007 -1222.5622488951 6.46E-02
9 Broy./Diag. 0.30E+00 10.6 0.03589150 -1222.6504559359 -8.82E-02
10 Broy./Diag. 0.30E+00 10.6 0.02500167 -1222.5898979643 6.06E-02
11 Broy./Diag. 0.30E+00 10.6 0.01654704 -1222.6057653174 -1.59E-02
12 Broy./Diag. 0.30E+00 10.6 0.00384702 -1222.6249816550 -1.92E-02
13 Broy./Diag. 0.30E+00 10.6 0.00524905 -1222.5878654826 3.71E-02
14 Broy./Diag. 0.30E+00 10.6 0.00280284 -1222.5957195255 -7.85E-03
15 Broy./Diag. 0.30E+00 10.6 0.00421060 -1222.6078557971 -1.21E-02
16 Broy./Diag. 0.30E+00 10.6 0.00434797 -1222.6047679475 3.09E-03
17 Broy./Diag. 0.30E+00 10.6 0.00371142 -1222.6035380587 1.23E-03
18 Broy./Diag. 0.30E+00 10.6 0.00358515 -1222.6048944787 -1.36E-03
19 Broy./Diag. 0.30E+00 10.6 0.00222443 -1222.6056925673 -7.98E-04
20 Broy./Diag. 0.30E+00 10.6 0.00111173 -1222.6049881285 7.04E-04
21 Broy./Diag. 0.30E+00 10.6 0.00057003 -1222.6057031573 -7.15E-04
22 Broy./Diag. 0.30E+00 10.6 0.00038491 -1222.6055908661 1.12E-04
23 Broy./Diag. 0.30E+00 10.6 0.00006067 -1222.6054600082 1.31E-04
24 Broy./Diag. 0.30E+00 10.6 0.00007434 -1222.6065512416 -1.09E-03
25 Broy./Diag. 0.30E+00 10.6 0.00009322 -1222.6058592280 6.92E-04
26 Broy./Diag. 0.30E+00 10.6 0.00009938 -1222.6058829777 -2.37E-05
27 Broy./Diag. 0.30E+00 10.6 0.00009668 -1222.6059893702 -1.06E-04
28 Broy./Diag. 0.30E+00 10.6 0.00002078 -1222.6061173945 -1.28E-04
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000766248
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52809705450409
Hartree energy: 423.57611939850244
Exchange-correlation energy: -168.21921608477567
Dispersion energy: -0.15554862267697
Total energy: -1222.60611739445199
Calculate PDOS at iteration step 41
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 41
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511183 5.511183 -0.022366 -0.000000
2 Cu 2 5.509339 5.509339 -0.018679 -0.000000
3 Cu 3 5.510529 5.510529 -0.021058 -0.000000
4 Cu 4 5.510147 5.510147 -0.020295 -0.000000
5 Cu 5 5.510621 5.510621 -0.021242 -0.000000
6 Cu 6 5.509932 5.509932 -0.019865 -0.000000
7 Fe 7 7.715604 7.715604 0.568793 0.000000
8 Fe 8 7.715214 7.715214 0.569573 0.000000
9 Fe 9 7.715123 7.715123 0.569753 0.000000
10 Fe 10 7.715343 7.715343 0.569315 -0.000000
11 Fe 11 7.714508 7.714508 0.570985 0.000000
12 Fe 12 7.714626 7.714626 0.570747 -0.000000
13 O 13 3.135375 3.135375 -0.270750 -0.000000
14 O 14 3.140041 3.140041 -0.280081 0.000000
15 O 15 3.138833 3.138833 -0.277667 0.000000
16 O 16 3.135773 3.135773 -0.271546 -0.000000
17 O 17 3.136466 3.136466 -0.272932 0.000000
18 O 18 3.138582 3.138582 -0.277164 0.000000
19 O 19 3.136813 3.136813 -0.273625 0.000000
20 O 20 3.136898 3.136898 -0.273796 0.000000
21 O 21 3.136342 3.136342 -0.272684 0.000000
22 O 22 3.137697 3.137697 -0.275394 0.000000
23 O 23 3.136980 3.136980 -0.273960 0.000000
24 O 24 3.138031 3.138031 -0.276062 0.000000
# Total charge and spin 117.000000 117.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606079041615885
-------- Informations at step = 41 ------------
Optimization Method = BFGS
Total Energy = -1222.6060790416
Real energy change = -0.0000139191
Predicted change in energy = -0.0000098099
Scaling factor = 0.9667032683
Step size = 0.0099141005
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 317.692
Convergence check :
Max. step size = 0.0099141005
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0029398504
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0006901915
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001825882
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 42
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.02685555 -1222.6060796305 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.28874649 -1222.6033071243 2.77E-03
3 Broy./Diag. 0.30E+00 10.6 0.29559674 -1222.2121062759 3.91E-01
4 Broy./Diag. 0.30E+00 10.6 0.27502821 -1222.6496369400 -4.38E-01
5 Broy./Diag. 0.30E+00 10.6 0.20351357 -1222.4948193450 1.55E-01
6 Broy./Diag. 0.30E+00 10.6 0.23045435 -1222.6240605665 -1.29E-01
7 Broy./Diag. 0.30E+00 10.6 0.22563187 -1222.6402057503 -1.61E-02
8 Broy./Diag. 0.30E+00 10.6 0.15830176 -1222.5232734280 1.17E-01
9 Broy./Diag. 0.30E+00 10.6 0.05688346 -1222.6417657818 -1.18E-01
10 Broy./Diag. 0.30E+00 10.6 0.03627683 -1222.5967881885 4.50E-02
11 Broy./Diag. 0.30E+00 10.6 0.00964530 -1222.6098195330 -1.30E-02
12 Broy./Diag. 0.30E+00 10.6 0.00254004 -1222.6182312896 -8.41E-03
13 Broy./Diag. 0.30E+00 10.6 0.00289983 -1222.5960234432 2.22E-02
14 Broy./Diag. 0.30E+00 10.6 0.00268836 -1222.6030832304 -7.06E-03
15 Broy./Diag. 0.30E+00 10.6 0.00312749 -1222.6084667207 -5.38E-03
16 Broy./Diag. 0.30E+00 10.6 0.00207139 -1222.6058237974 2.64E-03
17 Broy./Diag. 0.30E+00 10.6 0.00211045 -1222.6024613791 3.36E-03
18 Broy./Diag. 0.30E+00 10.6 0.00214520 -1222.6041162766 -1.65E-03
19 Broy./Diag. 0.30E+00 10.6 0.00212807 -1222.6056151255 -1.50E-03
20 Broy./Diag. 0.30E+00 10.6 0.00090558 -1222.6060559510 -4.41E-04
21 Broy./Diag. 0.30E+00 10.6 0.00058905 -1222.6054799800 5.76E-04
22 Broy./Diag. 0.30E+00 10.6 0.00015138 -1222.6055227631 -4.28E-05
23 Broy./Diag. 0.30E+00 10.6 0.00003850 -1222.6059787497 -4.56E-04
24 Broy./Diag. 0.30E+00 10.6 0.00008113 -1222.6060288631 -5.01E-05
25 Broy./Diag. 0.30E+00 10.6 0.00011508 -1222.6061483328 -1.19E-04
26 Broy./Diag. 0.30E+00 10.7 0.00009033 -1222.6059569192 1.91E-04
27 Broy./Diag. 0.30E+00 10.6 0.00005804 -1222.6060414905 -8.46E-05
28 Broy./Diag. 0.30E+00 10.6 0.00004638 -1222.6061356996 -9.42E-05
29 Broy./Diag. 0.30E+00 10.6 0.00002369 -1222.6061595783 -2.39E-05
*** SCF run converged in 29 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000773862
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52828021300820
Hartree energy: 423.57597001480298
Exchange-correlation energy: -168.21929139590873
Dispersion energy: -0.15554927027198
Total energy: -1222.60615957829941
Calculate PDOS at iteration step 42
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 42
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511220 5.511220 -0.022440 -0.000000
2 Cu 2 5.509284 5.509284 -0.018568 -0.000000
3 Cu 3 5.510511 5.510511 -0.021021 -0.000000
4 Cu 4 5.510198 5.510198 -0.020396 -0.000000
5 Cu 5 5.510694 5.510694 -0.021388 -0.000000
6 Cu 6 5.509909 5.509909 -0.019819 -0.000000
7 Fe 7 7.715482 7.715482 0.569035 -0.000000
8 Fe 8 7.715162 7.715162 0.569676 0.000000
9 Fe 9 7.715333 7.715333 0.569334 0.000000
10 Fe 10 7.715203 7.715203 0.569594 -0.000000
11 Fe 11 7.714554 7.714554 0.570892 0.000000
12 Fe 12 7.714705 7.714705 0.570590 0.000000
13 O 13 3.135358 3.135358 -0.270717 0.000000
14 O 14 3.140119 3.140119 -0.280237 0.000000
15 O 15 3.138845 3.138845 -0.277691 0.000000
16 O 16 3.135776 3.135776 -0.271552 0.000000
17 O 17 3.136386 3.136386 -0.272772 0.000000
18 O 18 3.138699 3.138699 -0.277399 0.000000
19 O 19 3.136927 3.136927 -0.273855 0.000000
20 O 20 3.136907 3.136907 -0.273814 0.000000
21 O 21 3.135885 3.135885 -0.271770 0.000000
22 O 22 3.137766 3.137766 -0.275532 -0.000000
23 O 23 3.137166 3.137166 -0.274332 0.000000
24 O 24 3.137910 3.137910 -0.275820 0.000000
# Total charge and spin 117.000000 117.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606091867216037
-------- Informations at step = 42 ------------
Optimization Method = BFGS
Total Energy = -1222.6060918672
Real energy change = -0.0000128256
Predicted change in energy = -0.0000103861
Scaling factor = 0.9667032683
Step size = 0.0118742230
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 328.055
Convergence check :
Max. step size = 0.0118742230
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0034886053
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0005655761
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001633025
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 43
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.01066564 -1222.6060912365 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.14050907 -1222.6082693625 -2.18E-03
3 Broy./Diag. 0.30E+00 10.6 0.14383632 -1222.5311048411 7.72E-02
4 Broy./Diag. 0.30E+00 10.6 0.16274703 -1222.6073515390 -7.62E-02
5 Broy./Diag. 0.30E+00 10.6 0.16309068 -1222.5750513323 3.23E-02
6 Broy./Diag. 0.30E+00 10.6 0.09729657 -1222.6356403686 -6.06E-02
7 Broy./Diag. 0.30E+00 10.6 0.06339231 -1222.6095386057 2.61E-02
8 Broy./Diag. 0.30E+00 10.6 0.05462758 -1222.5897455242 1.98E-02
9 Broy./Diag. 0.30E+00 10.6 0.04682690 -1222.6094455491 -1.97E-02
10 Broy./Diag. 0.30E+00 10.6 0.04238292 -1222.6299437221 -2.05E-02
11 Broy./Diag. 0.30E+00 10.6 0.02649240 -1222.6190085713 1.09E-02
12 Broy./Diag. 0.30E+00 10.6 0.00210267 -1222.5838974029 3.51E-02
13 Broy./Diag. 0.30E+00 10.6 0.00450099 -1222.6220482614 -3.82E-02
14 Broy./Diag. 0.30E+00 10.6 0.00443555 -1222.6059824896 1.61E-02
15 Broy./Diag. 0.30E+00 10.6 0.00445903 -1222.6047771759 1.21E-03
16 Broy./Diag. 0.30E+00 10.6 0.00426988 -1222.6047278893 4.93E-05
17 Broy./Diag. 0.30E+00 10.6 0.00230245 -1222.6058985018 -1.17E-03
18 Broy./Diag. 0.30E+00 10.6 0.00218785 -1222.6061023527 -2.04E-04
19 Broy./Diag. 0.30E+00 10.6 0.00047010 -1222.6057378788 3.64E-04
20 Broy./Diag. 0.30E+00 10.6 0.00050252 -1222.6059971142 -2.59E-04
21 Broy./Diag. 0.30E+00 10.6 0.00040866 -1222.6060846455 -8.75E-05
22 Broy./Diag. 0.30E+00 10.6 0.00035578 -1222.6060657959 1.88E-05
23 Broy./Diag. 0.30E+00 10.6 0.00007324 -1222.6059811049 8.47E-05
24 Broy./Diag. 0.30E+00 10.6 0.00008595 -1222.6061970646 -2.16E-04
25 Broy./Diag. 0.30E+00 10.6 0.00004524 -1222.6060847992 1.12E-04
26 Broy./Diag. 0.30E+00 10.6 0.00006601 -1222.6059696966 1.15E-04
27 Broy./Diag. 0.30E+00 10.6 0.00004555 -1222.6060514260 -8.17E-05
28 Broy./Diag. 0.30E+00 10.6 0.00002315 -1222.6061417289 -9.03E-05
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000776133
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52847900971744
Hartree energy: 423.57586738041442
Exchange-correlation energy: -168.21936975230210
Dispersion energy: -0.15554922685045
Total energy: -1222.60614172892815
Calculate PDOS at iteration step 43
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 43
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 -0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511226 5.511226 -0.022452 -0.000000
2 Cu 2 5.509250 5.509250 -0.018500 -0.000000
3 Cu 3 5.510486 5.510486 -0.020972 -0.000000
4 Cu 4 5.510226 5.510226 -0.020453 -0.000000
5 Cu 5 5.510714 5.510714 -0.021427 -0.000000
6 Cu 6 5.509925 5.509925 -0.019851 -0.000000
7 Fe 7 7.715495 7.715495 0.569011 0.000000
8 Fe 8 7.715067 7.715067 0.569866 -0.000000
9 Fe 9 7.715240 7.715240 0.569520 0.000000
10 Fe 10 7.715181 7.715181 0.569638 -0.000000
11 Fe 11 7.714873 7.714873 0.570254 0.000000
12 Fe 12 7.714695 7.714695 0.570610 -0.000000
13 O 13 3.135249 3.135249 -0.270497 0.000000
14 O 14 3.140217 3.140217 -0.280433 -0.000000
15 O 15 3.138918 3.138918 -0.277835 0.000000
16 O 16 3.135793 3.135793 -0.271585 -0.000000
17 O 17 3.136294 3.136294 -0.272589 0.000000
18 O 18 3.138655 3.138655 -0.277310 -0.000000
19 O 19 3.137108 3.137108 -0.274215 0.000000
20 O 20 3.136902 3.136902 -0.273803 0.000000
21 O 21 3.135722 3.135722 -0.271443 0.000000
22 O 22 3.137769 3.137769 -0.275538 -0.000000
23 O 23 3.137053 3.137053 -0.274107 0.000000
24 O 24 3.137945 3.137945 -0.275889 0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606097872027249
-------- Informations at step = 43 ------------
Optimization Method = BFGS
Total Energy = -1222.6060978720
Real energy change = -0.0000060048
Predicted change in energy = -0.0000054304
Scaling factor = 0.9667032683
Step size = 0.0066376420
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 317.786
Convergence check :
Max. step size = 0.0066376420
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0017289855
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0003195685
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001285047
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 44
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.01052528 -1222.6060973900 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.13360441 -1222.6084022910 -2.30E-03
3 Broy./Diag. 0.30E+00 10.6 0.13757401 -1222.5493498042 5.91E-02
4 Broy./Diag. 0.30E+00 10.6 0.12049626 -1222.6064114066 -5.71E-02
5 Broy./Diag. 0.30E+00 10.6 0.11517464 -1222.5917092813 1.47E-02
6 Broy./Diag. 0.30E+00 10.6 0.08711966 -1222.6133504810 -2.16E-02
7 Broy./Diag. 0.30E+00 10.6 0.05595344 -1222.6156559917 -2.31E-03
8 Broy./Diag. 0.30E+00 10.6 0.04379989 -1222.6026518775 1.30E-02
9 Broy./Diag. 0.30E+00 10.6 0.01861643 -1222.6032860784 -6.34E-04
10 Broy./Diag. 0.30E+00 10.6 0.01101743 -1222.6156405306 -1.24E-02
11 Broy./Diag. 0.30E+00 10.6 0.00430116 -1222.6114782279 4.16E-03
12 Broy./Diag. 0.30E+00 10.6 0.00114077 -1222.5989570870 1.25E-02
13 Broy./Diag. 0.30E+00 10.6 0.00212158 -1222.6090199047 -1.01E-02
14 Broy./Diag. 0.30E+00 10.6 0.00112372 -1222.6086263260 3.94E-04
15 Broy./Diag. 0.30E+00 10.6 0.00050918 -1222.6046869135 3.94E-03
16 Broy./Diag. 0.30E+00 10.6 0.00052525 -1222.6057751428 -1.09E-03
17 Broy./Diag. 0.30E+00 10.6 0.00031066 -1222.6061115538 -3.36E-04
18 Broy./Diag. 0.30E+00 10.6 0.00018766 -1222.6059092811 2.02E-04
19 Broy./Diag. 0.30E+00 10.6 0.00007948 -1222.6057933846 1.16E-04
20 Broy./Diag. 0.30E+00 10.6 0.00006993 -1222.6060833622 -2.90E-04
21 Broy./Diag. 0.30E+00 10.6 0.00007284 -1222.6060693228 1.40E-05
22 Broy./Diag. 0.30E+00 10.6 0.00004653 -1222.6061256614 -5.63E-05
23 Broy./Diag. 0.30E+00 10.6 0.00004043 -1222.6061151534 1.05E-05
24 Broy./Diag. 0.30E+00 10.6 0.00001334 -1222.6060756356 3.95E-05
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000782148
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52887821367358
Hartree energy: 423.57565886944320
Exchange-correlation energy: -168.21949424439339
Dispersion energy: -0.15554933444388
Total energy: -1222.60607563556732
Calculate PDOS at iteration step 44
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 44
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 -0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511242 5.511242 -0.022484 -0.000000
2 Cu 2 5.509234 5.509234 -0.018469 -0.000000
3 Cu 3 5.510430 5.510430 -0.020860 -0.000000
4 Cu 4 5.510305 5.510305 -0.020609 -0.000000
5 Cu 5 5.510731 5.510731 -0.021462 -0.000000
6 Cu 6 5.509945 5.509945 -0.019889 -0.000000
7 Fe 7 7.715431 7.715431 0.569139 0.000000
8 Fe 8 7.715116 7.715116 0.569767 0.000000
9 Fe 9 7.715224 7.715224 0.569553 0.000000
10 Fe 10 7.715218 7.715218 0.569564 -0.000000
11 Fe 11 7.715039 7.715039 0.569921 0.000000
12 Fe 12 7.714692 7.714692 0.570616 -0.000000
13 O 13 3.135151 3.135151 -0.270301 0.000000
14 O 14 3.140385 3.140385 -0.280769 -0.000000
15 O 15 3.139045 3.139045 -0.278091 0.000000
16 O 16 3.135680 3.135680 -0.271360 0.000000
17 O 17 3.136295 3.136295 -0.272590 0.000000
18 O 18 3.138625 3.138625 -0.277250 -0.000000
19 O 19 3.137243 3.137243 -0.274486 0.000000
20 O 20 3.136744 3.136744 -0.273487 0.000000
21 O 21 3.135538 3.135538 -0.271077 0.000000
22 O 22 3.137755 3.137755 -0.275511 -0.000000
23 O 23 3.136923 3.136923 -0.273846 0.000000
24 O 24 3.138008 3.138008 -0.276016 -0.000000
# Total charge and spin 117.000000 117.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606104558794641
-------- Informations at step = 44 ------------
Optimization Method = BFGS
Total Energy = -1222.6061045588
Real energy change = -0.0000066868
Predicted change in energy = -0.0000052341
Scaling factor = 0.9667032683
Step size = 0.0078609433
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 274.968
Convergence check :
Max. step size = 0.0078609433
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0024279216
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0003410492
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001092755
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 45
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.00591403 -1222.6061045867 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.07993556 -1222.6110961995 -4.99E-03
3 Broy./Diag. 0.30E+00 10.6 0.09136444 -1222.5750859861 3.60E-02
4 Broy./Diag. 0.30E+00 10.6 0.10057404 -1222.6013748427 -2.63E-02
5 Broy./Diag. 0.30E+00 10.6 0.09438533 -1222.5921335581 9.24E-03
6 Broy./Diag. 0.30E+00 10.6 0.06891838 -1222.6254291159 -3.33E-02
7 Broy./Diag. 0.30E+00 10.6 0.04850428 -1222.6051957190 2.02E-02
8 Broy./Diag. 0.30E+00 10.6 0.03353995 -1222.5937397850 1.15E-02
9 Broy./Diag. 0.30E+00 10.6 0.03100950 -1222.6178660310 -2.41E-02
10 Broy./Diag. 0.30E+00 10.6 0.02335744 -1222.6223910689 -4.53E-03
11 Broy./Diag. 0.30E+00 10.6 0.01810798 -1222.6084216263 1.40E-02
12 Broy./Diag. 0.30E+00 10.6 0.00263824 -1222.5906598675 1.78E-02
13 Broy./Diag. 0.30E+00 10.6 0.00444171 -1222.6188224710 -2.82E-02
14 Broy./Diag. 0.30E+00 10.6 0.00477092 -1222.6075517964 1.13E-02
15 Broy./Diag. 0.30E+00 10.6 0.00379875 -1222.6050310668 2.52E-03
16 Broy./Diag. 0.30E+00 10.6 0.00389889 -1222.6052030631 -1.72E-04
17 Broy./Diag. 0.30E+00 10.6 0.00235779 -1222.6060719372 -8.69E-04
18 Broy./Diag. 0.30E+00 10.6 0.00207157 -1222.6062873502 -2.15E-04
19 Broy./Diag. 0.30E+00 10.6 0.00141441 -1222.6058350410 4.52E-04
20 Broy./Diag. 0.30E+00 10.6 0.00134073 -1222.6061124299 -2.77E-04
21 Broy./Diag. 0.30E+00 10.6 0.00028126 -1222.6060354558 7.70E-05
22 Broy./Diag. 0.30E+00 10.6 0.00022864 -1222.6060946970 -5.92E-05
23 Broy./Diag. 0.30E+00 10.6 0.00005078 -1222.6061350302 -4.03E-05
24 Broy./Diag. 0.30E+00 10.6 0.00005982 -1222.6060201362 1.15E-04
25 Broy./Diag. 0.30E+00 10.6 0.00004124 -1222.6060890373 -6.89E-05
26 Broy./Diag. 0.30E+00 10.6 0.00005709 -1222.6061789197 -8.99E-05
27 Broy./Diag. 0.30E+00 10.6 0.00004735 -1222.6061137394 6.52E-05
28 Broy./Diag. 0.30E+00 10.6 0.00003586 -1222.6060751322 3.86E-05
29 Broy./Diag. 0.30E+00 10.6 0.00002091 -1222.6060966203 -2.15E-05
*** SCF run converged in 29 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000783184
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52931567684959
Hartree energy: 423.57540230443561
Exchange-correlation energy: -168.21969706607706
Dispersion energy: -0.15554839566061
Total energy: -1222.60609662028946
Calculate PDOS at iteration step 45
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 45
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511241 5.511241 -0.022482 -0.000000
2 Cu 2 5.509216 5.509216 -0.018431 -0.000000
3 Cu 3 5.510399 5.510399 -0.020798 0.000000
4 Cu 4 5.510336 5.510336 -0.020673 -0.000000
5 Cu 5 5.510741 5.510741 -0.021482 -0.000000
6 Cu 6 5.509955 5.509955 -0.019911 -0.000000
7 Fe 7 7.715333 7.715333 0.569333 0.000000
8 Fe 8 7.715269 7.715269 0.569462 -0.000000
9 Fe 9 7.715192 7.715192 0.569617 0.000000
10 Fe 10 7.715265 7.715265 0.569469 -0.000000
11 Fe 11 7.715276 7.715276 0.569448 0.000000
12 Fe 12 7.714742 7.714742 0.570515 -0.000000
13 O 13 3.135142 3.135142 -0.270283 0.000000
14 O 14 3.140360 3.140360 -0.280721 -0.000000
15 O 15 3.139066 3.139066 -0.278131 0.000000
16 O 16 3.135614 3.135614 -0.271228 -0.000000
17 O 17 3.136192 3.136192 -0.272383 0.000000
18 O 18 3.138543 3.138543 -0.277086 -0.000000
19 O 19 3.137412 3.137412 -0.274824 0.000000
20 O 20 3.136634 3.136634 -0.273267 -0.000000
21 O 21 3.135469 3.135469 -0.270938 0.000000
22 O 22 3.137772 3.137772 -0.275544 -0.000000
23 O 23 3.136828 3.136828 -0.273657 -0.000000
24 O 24 3.138003 3.138003 -0.276005 -0.000000
# Total charge and spin 117.000000 117.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606110031304752
-------- Informations at step = 45 ------------
Optimization Method = BFGS
Total Energy = -1222.6061100313
Real energy change = -0.0000054725
Predicted change in energy = -0.0000045089
Scaling factor = 0.9667032683
Step size = 0.0057283106
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 328.165
Convergence check :
Max. step size = 0.0057283106
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0018899395
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005428788
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001369493
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 46
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.00515493 -1222.6061105966 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.07496236 -1222.6099652331 -3.85E-03
3 Broy./Diag. 0.30E+00 10.6 0.07669667 -1222.5880168345 2.19E-02
4 Broy./Diag. 0.30E+00 10.6 0.06554955 -1222.6031423043 -1.51E-02
5 Broy./Diag. 0.30E+00 10.6 0.06495571 -1222.5902991882 1.28E-02
6 Broy./Diag. 0.30E+00 10.6 0.03327518 -1222.6192741687 -2.90E-02
7 Broy./Diag. 0.30E+00 10.6 0.03751959 -1222.5884147623 3.09E-02
8 Broy./Diag. 0.30E+00 10.6 0.02658211 -1222.5972005715 -8.79E-03
9 Broy./Diag. 0.30E+00 10.6 0.02764016 -1222.6080976819 -1.09E-02
10 Broy./Diag. 0.30E+00 10.6 0.01828670 -1222.6199845006 -1.19E-02
11 Broy./Diag. 0.30E+00 10.6 0.01687536 -1222.5980258876 2.20E-02
12 Broy./Diag. 0.30E+00 10.6 0.00230289 -1222.5941134065 3.91E-03
13 Broy./Diag. 0.30E+00 10.6 0.00471656 -1222.6188132789 -2.47E-02
14 Broy./Diag. 0.30E+00 10.6 0.00449142 -1222.6080379859 1.08E-02
15 Broy./Diag. 0.30E+00 10.6 0.00255024 -1222.6049623621 3.08E-03
16 Broy./Diag. 0.30E+00 10.6 0.00258321 -1222.6056154851 -6.53E-04
17 Broy./Diag. 0.30E+00 10.6 0.00083072 -1222.6062050022 -5.90E-04
18 Broy./Diag. 0.30E+00 10.6 0.00087663 -1222.6055906392 6.14E-04
19 Broy./Diag. 0.30E+00 10.6 0.00065570 -1222.6060003350 -4.10E-04
20 Broy./Diag. 0.30E+00 10.6 0.00058112 -1222.6060182376 -1.79E-05
21 Broy./Diag. 0.30E+00 10.6 0.00017041 -1222.6059876219 3.06E-05
22 Broy./Diag. 0.30E+00 10.6 0.00015922 -1222.6061925217 -2.05E-04
23 Broy./Diag. 0.30E+00 10.6 0.00006324 -1222.6062297016 -3.72E-05
24 Broy./Diag. 0.30E+00 10.6 0.00007331 -1222.6060051791 2.25E-04
25 Broy./Diag. 0.30E+00 10.6 0.00003370 -1222.6060578951 -5.27E-05
26 Broy./Diag. 0.30E+00 10.6 0.00003496 -1222.6061444654 -8.66E-05
27 Broy./Diag. 0.30E+00 10.6 0.00002898 -1222.6061109554 3.35E-05
*** SCF run converged in 27 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000784814
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.52972943618647
Hartree energy: 423.57515787582457
Exchange-correlation energy: -168.21988119542243
Dispersion energy: -0.15554793219595
Total energy: -1222.60611095542799
Calculate PDOS at iteration step 46
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 46
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511249 5.511249 -0.022498 -0.000000
2 Cu 2 5.509215 5.509215 -0.018430 -0.000000
3 Cu 3 5.510351 5.510351 -0.020702 -0.000000
4 Cu 4 5.510375 5.510375 -0.020749 -0.000000
5 Cu 5 5.510756 5.510756 -0.021513 -0.000000
6 Cu 6 5.509948 5.509948 -0.019896 -0.000000
7 Fe 7 7.715374 7.715374 0.569252 0.000000
8 Fe 8 7.715241 7.715241 0.569518 -0.000000
9 Fe 9 7.715224 7.715224 0.569553 0.000000
10 Fe 10 7.715312 7.715312 0.569377 -0.000000
11 Fe 11 7.715430 7.715430 0.569140 0.000000
12 Fe 12 7.714821 7.714821 0.570359 0.000000
13 O 13 3.135063 3.135063 -0.270127 0.000000
14 O 14 3.140464 3.140464 -0.280928 0.000000
15 O 15 3.139095 3.139095 -0.278191 0.000000
16 O 16 3.135549 3.135549 -0.271099 -0.000000
17 O 17 3.136161 3.136161 -0.272323 0.000000
18 O 18 3.138536 3.138536 -0.277072 -0.000000
19 O 19 3.137476 3.137476 -0.274952 0.000000
20 O 20 3.136596 3.136596 -0.273192 -0.000000
21 O 21 3.135330 3.135330 -0.270659 0.000000
22 O 22 3.137787 3.137787 -0.275574 -0.000000
23 O 23 3.136724 3.136724 -0.273449 -0.000000
24 O 24 3.137923 3.137923 -0.275845 -0.000000
# Total charge and spin 117.000000 117.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606114256176625
-------- Informations at step = 46 ------------
Optimization Method = BFGS
Total Energy = -1222.6061142562
Real energy change = -0.0000042249
Predicted change in energy = -0.0000027836
Scaling factor = 0.9667032683
Step size = 0.0055082291
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 306.638
Convergence check :
Max. step size = 0.0055082291
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0015474649
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0006476519
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001518414
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 47
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.01290681 -1222.6061128835 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.17421364 -1222.6099037516 -3.79E-03
3 Broy./Diag. 0.30E+00 10.6 0.16054216 -1222.4265934414 1.83E-01
4 Broy./Diag. 0.30E+00 10.6 0.17846799 -1222.6230439477 -1.96E-01
5 Broy./Diag. 0.30E+00 10.6 0.16767844 -1222.5157893797 1.07E-01
6 Broy./Diag. 0.30E+00 10.6 0.22604142 -1222.6271205039 -1.11E-01
7 Broy./Diag. 0.30E+00 10.6 0.19082111 -1222.5226292120 1.04E-01
8 Broy./Diag. 0.30E+00 10.6 0.10210792 -1222.6383770467 -1.16E-01
9 Broy./Diag. 0.30E+00 10.6 0.08540745 -1222.5636334348 7.47E-02
10 Broy./Diag. 0.30E+00 10.6 0.01773093 -1222.6030033680 -3.94E-02
11 Broy./Diag. 0.30E+00 10.6 0.01605532 -1222.6282669744 -2.53E-02
12 Broy./Diag. 0.30E+00 10.6 0.00754196 -1222.6219444564 6.32E-03
13 Broy./Diag. 0.30E+00 10.6 0.00643154 -1222.5901425135 3.18E-02
14 Broy./Diag. 0.30E+00 10.6 0.00300074 -1222.5943850351 -4.24E-03
15 Broy./Diag. 0.30E+00 10.6 0.00144728 -1222.6101909014 -1.58E-02
16 Broy./Diag. 0.30E+00 10.6 0.00145740 -1222.6034217298 6.77E-03
17 Broy./Diag. 0.30E+00 10.6 0.00092736 -1222.6045182682 -1.10E-03
18 Broy./Diag. 0.30E+00 10.6 0.00086741 -1222.6055613695 -1.04E-03
19 Broy./Diag. 0.30E+00 10.6 0.00071819 -1222.6062370878 -6.76E-04
20 Broy./Diag. 0.30E+00 10.6 0.00052764 -1222.6057404838 4.97E-04
21 Broy./Diag. 0.30E+00 10.6 0.00018854 -1222.6056101977 1.30E-04
22 Broy./Diag. 0.30E+00 10.6 0.00019896 -1222.6057564002 -1.46E-04
23 Broy./Diag. 0.30E+00 10.6 0.00015122 -1222.6057522353 4.16E-06
24 Broy./Diag. 0.30E+00 10.6 0.00007371 -1222.6062224845 -4.70E-04
25 Broy./Diag. 0.30E+00 10.6 0.00005661 -1222.6060940059 1.28E-04
26 Broy./Diag. 0.30E+00 10.6 0.00003703 -1222.6060623087 3.17E-05
27 Broy./Diag. 0.30E+00 10.6 0.00003251 -1222.6060887825 -2.65E-05
28 Broy./Diag. 0.30E+00 10.6 0.00001246 -1222.6061482078 -5.94E-05
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000790288
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.53032783450317
Hartree energy: 423.57477495400428
Exchange-correlation energy: -168.22013429014032
Dispersion energy: -0.15554756638750
Total energy: -1222.60614820778596
Calculate PDOS at iteration step 47
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 47
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511290 5.511290 -0.022580 -0.000000
2 Cu 2 5.509213 5.509213 -0.018426 -0.000000
3 Cu 3 5.510279 5.510279 -0.020557 -0.000000
4 Cu 4 5.510458 5.510458 -0.020917 -0.000000
5 Cu 5 5.510801 5.510801 -0.021602 -0.000000
6 Cu 6 5.509911 5.509911 -0.019822 -0.000000
7 Fe 7 7.715401 7.715401 0.569198 0.000000
8 Fe 8 7.715162 7.715162 0.569677 -0.000000
9 Fe 9 7.715360 7.715360 0.569279 0.000000
10 Fe 10 7.715244 7.715244 0.569512 -0.000000
11 Fe 11 7.715614 7.715614 0.568772 0.000000
12 Fe 12 7.715017 7.715017 0.569966 0.000000
13 O 13 3.134966 3.134966 -0.269931 0.000000
14 O 14 3.140664 3.140664 -0.281327 -0.000000
15 O 15 3.139054 3.139054 -0.278108 0.000000
16 O 16 3.135490 3.135490 -0.270980 0.000000
17 O 17 3.136070 3.136070 -0.272141 0.000000
18 O 18 3.138616 3.138616 -0.277231 -0.000000
19 O 19 3.137588 3.137588 -0.275176 0.000000
20 O 20 3.136527 3.136527 -0.273054 0.000000
21 O 21 3.135091 3.135091 -0.270182 0.000000
22 O 22 3.137965 3.137965 -0.275929 -0.000000
23 O 23 3.136615 3.136615 -0.273229 -0.000000
24 O 24 3.137605 3.137605 -0.275211 0.000000
# Total charge and spin 117.000000 117.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606122079121860
-------- Informations at step = 47 ------------
Optimization Method = BFGS
Total Energy = -1222.6061220791
Real energy change = -0.0000078229
Predicted change in energy = -0.0000054655
Scaling factor = 0.9667032683
Step size = 0.0118416062
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 317.236
Convergence check :
Max. step size = 0.0118416062
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0030786545
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0007332274
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001773507
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 48
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.02150022 -1222.6061158575 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.26127779 -1222.6105138371 -4.40E-03
3 Broy./Diag. 0.30E+00 10.6 0.25954987 -1222.1617345732 4.49E-01
4 Broy./Diag. 0.30E+00 10.6 0.22632249 -1222.6567163547 -4.95E-01
5 Broy./Diag. 0.30E+00 10.6 0.27474516 -1222.3977706688 2.59E-01
6 Broy./Diag. 0.30E+00 10.6 0.23152586 -1222.6301599599 -2.32E-01
7 Broy./Diag. 0.30E+00 10.6 0.21204864 -1222.5932456250 3.69E-02
8 Broy./Diag. 0.30E+00 10.6 0.18702364 -1222.5672615484 2.60E-02
9 Broy./Diag. 0.30E+00 10.6 0.09454190 -1222.6689894646 -1.02E-01
10 Broy./Diag. 0.30E+00 10.6 0.08513854 -1222.5475193232 1.21E-01
11 Broy./Diag. 0.30E+00 10.6 0.01730232 -1222.5957895681 -4.83E-02
12 Broy./Diag. 0.30E+00 10.6 0.00448710 -1222.6571004106 -6.13E-02
13 Broy./Diag. 0.30E+00 10.6 0.00133300 -1222.5925697309 6.45E-02
14 Broy./Diag. 0.30E+00 10.6 0.00136589 -1222.6063786886 -1.38E-02
15 Broy./Diag. 0.30E+00 10.6 0.00170836 -1222.6061992665 1.79E-04
16 Broy./Diag. 0.30E+00 10.6 0.00149658 -1222.6022212360 3.98E-03
17 Broy./Diag. 0.30E+00 10.6 0.00168201 -1222.6040960871 -1.87E-03
18 Broy./Diag. 0.30E+00 10.6 0.00191920 -1222.6053959100 -1.30E-03
19 Broy./Diag. 0.30E+00 10.6 0.00188488 -1222.6052907852 1.05E-04
20 Broy./Diag. 0.30E+00 10.6 0.00075150 -1222.6050984120 1.92E-04
21 Broy./Diag. 0.30E+00 10.6 0.00043738 -1222.6058025476 -7.04E-04
22 Broy./Diag. 0.30E+00 10.6 0.00027499 -1222.6060160678 -2.14E-04
23 Broy./Diag. 0.30E+00 10.6 0.00005686 -1222.6057094973 3.07E-04
24 Broy./Diag. 0.30E+00 10.6 0.00005317 -1222.6062904679 -5.81E-04
25 Broy./Diag. 0.30E+00 10.6 0.00004160 -1222.6060240877 2.66E-04
26 Broy./Diag. 0.30E+00 10.6 0.00004906 -1222.6062003272 -1.76E-04
27 Broy./Diag. 0.30E+00 10.6 0.00002634 -1222.6061058383 9.45E-05
*** SCF run converged in 27 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000800512
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.53106697830344
Hartree energy: 423.57434344723077
Exchange-correlation energy: -168.22039947802949
Dispersion energy: -0.15554764609887
Total energy: -1222.60610583825792
Calculate PDOS at iteration step 48
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 48
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511356 5.511356 -0.022713 -0.000000
2 Cu 2 5.509207 5.509207 -0.018413 0.000000
3 Cu 3 5.510181 5.510181 -0.020361 -0.000000
4 Cu 4 5.510563 5.510563 -0.021125 -0.000000
5 Cu 5 5.510899 5.510899 -0.021798 -0.000000
6 Cu 6 5.509864 5.509864 -0.019728 -0.000000
7 Fe 7 7.715484 7.715484 0.569031 0.000000
8 Fe 8 7.714997 7.714997 0.570007 -0.000000
9 Fe 9 7.715472 7.715472 0.569057 0.000000
10 Fe 10 7.715166 7.715166 0.569668 -0.000000
11 Fe 11 7.715806 7.715806 0.568388 0.000000
12 Fe 12 7.715247 7.715247 0.569506 -0.000000
13 O 13 3.134731 3.134731 -0.269462 -0.000000
14 O 14 3.140915 3.140915 -0.281829 -0.000000
15 O 15 3.139046 3.139046 -0.278093 -0.000000
16 O 16 3.135343 3.135343 -0.270685 0.000000
17 O 17 3.135844 3.135844 -0.271688 0.000000
18 O 18 3.138648 3.138648 -0.277296 -0.000000
19 O 19 3.137746 3.137746 -0.275492 0.000000
20 O 20 3.136521 3.136521 -0.273043 -0.000000
21 O 21 3.134822 3.134822 -0.269644 0.000000
22 O 22 3.138281 3.138281 -0.276562 -0.000000
23 O 23 3.136597 3.136597 -0.273195 -0.000000
24 O 24 3.137265 3.137265 -0.274529 -0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606130286524831
-------- Informations at step = 48 ------------
Optimization Method = BFGS
Total Energy = -1222.6061302865
Real energy change = -0.0000082074
Predicted change in energy = -0.0000060668
Scaling factor = 0.9667032683
Step size = 0.0151816868
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 306.606
Convergence check :
Max. step size = 0.0151816868
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0036757662
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0009846201
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002085142
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 49
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.02030717 -1222.6061283086 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.29727446 -1222.6049043005 1.22E-03
3 Broy./Diag. 0.30E+00 10.6 0.30300694 -1222.0509900132 5.54E-01
4 Broy./Diag. 0.30E+00 10.6 0.27704255 -1222.6789223067 -6.28E-01
5 Broy./Diag. 0.30E+00 10.6 0.28681939 -1222.3829598360 2.96E-01
6 Broy./Diag. 0.30E+00 10.6 0.18906617 -1222.6133847260 -2.30E-01
7 Broy./Diag. 0.30E+00 10.6 0.19760874 -1222.6297947716 -1.64E-02
8 Broy./Diag. 0.30E+00 10.6 0.20052370 -1222.5340214142 9.58E-02
9 Broy./Diag. 0.30E+00 10.6 0.05122482 -1222.6582388818 -1.24E-01
10 Broy./Diag. 0.30E+00 10.6 0.04213812 -1222.5562706990 1.02E-01
11 Broy./Diag. 0.30E+00 10.6 0.01275232 -1222.5844590500 -2.82E-02
12 Broy./Diag. 0.30E+00 10.6 0.00396173 -1222.6473464664 -6.29E-02
13 Broy./Diag. 0.30E+00 10.6 0.00174814 -1222.5940241693 5.33E-02
14 Broy./Diag. 0.30E+00 10.6 0.00236048 -1222.6069166913 -1.29E-02
15 Broy./Diag. 0.30E+00 10.6 0.00233343 -1222.6038030445 3.11E-03
16 Broy./Diag. 0.30E+00 10.6 0.00183707 -1222.6032013268 6.02E-04
17 Broy./Diag. 0.30E+00 10.6 0.00080343 -1222.6050527747 -1.85E-03
18 Broy./Diag. 0.30E+00 10.6 0.00068421 -1222.6052262374 -1.73E-04
19 Broy./Diag. 0.30E+00 10.6 0.00049958 -1222.6052439634 -1.77E-05
20 Broy./Diag. 0.30E+00 10.6 0.00034958 -1222.6052136397 3.03E-05
21 Broy./Diag. 0.30E+00 10.6 0.00022298 -1222.6059376570 -7.24E-04
22 Broy./Diag. 0.30E+00 10.6 0.00019751 -1222.6061724219 -2.35E-04
23 Broy./Diag. 0.30E+00 10.6 0.00004198 -1222.6059792101 1.93E-04
24 Broy./Diag. 0.30E+00 10.6 0.00002580 -1222.6061888750 -2.10E-04
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000812539
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.53127637544799
Hartree energy: 423.57413404554302
Exchange-correlation energy: -168.22048161622598
Dispersion energy: -0.15554854017778
Total energy: -1222.60618887495571
Calculate PDOS at iteration step 49
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 49
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511442 5.511442 -0.022884 -0.000000
2 Cu 2 5.509216 5.509216 -0.018433 0.000000
3 Cu 3 5.510119 5.510119 -0.020239 0.000000
4 Cu 4 5.510624 5.510624 -0.021248 -0.000000
5 Cu 5 5.510967 5.510967 -0.021934 -0.000000
6 Cu 6 5.509832 5.509832 -0.019665 -0.000000
7 Fe 7 7.715653 7.715653 0.568693 0.000000
8 Fe 8 7.714909 7.714909 0.570182 -0.000000
9 Fe 9 7.715542 7.715542 0.568915 -0.000000
10 Fe 10 7.715085 7.715085 0.569830 -0.000000
11 Fe 11 7.715742 7.715742 0.568516 0.000000
12 Fe 12 7.715287 7.715287 0.569427 -0.000000
13 O 13 3.134455 3.134455 -0.268909 0.000000
14 O 14 3.141080 3.141080 -0.282160 -0.000000
15 O 15 3.139031 3.139031 -0.278061 -0.000000
16 O 16 3.135267 3.135267 -0.270534 -0.000000
17 O 17 3.135799 3.135799 -0.271598 0.000000
18 O 18 3.138760 3.138760 -0.277521 -0.000000
19 O 19 3.137807 3.137807 -0.275615 -0.000000
20 O 20 3.136490 3.136490 -0.272980 -0.000000
21 O 21 3.134682 3.134682 -0.269364 0.000000
22 O 22 3.138569 3.138569 -0.277137 -0.000000
23 O 23 3.136624 3.136624 -0.273248 -0.000000
24 O 24 3.137017 3.137017 -0.274034 0.000000
# Total charge and spin 117.000000 117.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606138640750942
-------- Informations at step = 49 ------------
Optimization Method = BFGS
Total Energy = -1222.6061386408
Real energy change = -0.0000083542
Predicted change in energy = -0.0000059156
Scaling factor = 0.9667032683
Step size = 0.0114868890
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 274.715
Convergence check :
Max. step size = 0.0114868890
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0028268941
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0010269394
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002135651
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 50
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.02222982 -1222.6061413753 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.37007730 -1222.6004479906 5.69E-03
3 Broy./Diag. 0.30E+00 10.6 0.39331327 -1221.8853613823 7.15E-01
4 Broy./Diag. 0.30E+00 10.6 0.29767463 -1222.6858706852 -8.01E-01
5 Broy./Diag. 0.30E+00 10.6 0.24457978 -1222.2872332219 3.99E-01
6 Broy./Diag. 0.30E+00 10.6 0.17822566 -1222.7579461436 -4.71E-01
7 Broy./Diag. 0.30E+00 10.6 0.19643518 -1222.6418698318 1.16E-01
8 Broy./Diag. 0.30E+00 10.6 0.23276733 -1222.4853142523 1.57E-01
9 Broy./Diag. 0.30E+00 10.6 0.06925312 -1222.6033884867 -1.18E-01
10 Broy./Diag. 0.30E+00 10.6 0.03064806 -1222.7192553143 -1.16E-01
11 Broy./Diag. 0.30E+00 10.6 0.02532227 -1222.5663902399 1.53E-01
12 Broy./Diag. 0.30E+00 10.6 0.00941969 -1222.5596255046 6.76E-03
13 Broy./Diag. 0.30E+00 10.6 0.00461475 -1222.6191629868 -5.95E-02
14 Broy./Diag. 0.30E+00 10.6 0.00519454 -1222.6047841926 1.44E-02
15 Broy./Diag. 0.30E+00 10.6 0.00371911 -1222.5988979739 5.89E-03
16 Broy./Diag. 0.30E+00 10.6 0.00304677 -1222.6044412010 -5.54E-03
17 Broy./Diag. 0.30E+00 10.6 0.00269169 -1222.6031715450 1.27E-03
18 Broy./Diag. 0.30E+00 10.6 0.00250155 -1222.6040036425 -8.32E-04
19 Broy./Diag. 0.30E+00 10.6 0.00213683 -1222.6049253221 -9.22E-04
20 Broy./Diag. 0.30E+00 10.6 0.00183163 -1222.6066066885 -1.68E-03
21 Broy./Diag. 0.30E+00 10.6 0.00040296 -1222.6045519627 2.05E-03
22 Broy./Diag. 0.30E+00 10.6 0.00039723 -1222.6068835328 -2.33E-03
23 Broy./Diag. 0.30E+00 10.6 0.00033329 -1222.6066030926 2.80E-04
24 Broy./Diag. 0.30E+00 10.6 0.00019016 -1222.6051973112 1.41E-03
25 Broy./Diag. 0.30E+00 10.6 0.00011121 -1222.6059625769 -7.65E-04
26 Broy./Diag. 0.30E+00 10.6 0.00012764 -1222.6063022098 -3.40E-04
27 Broy./Diag. 0.30E+00 10.6 0.00005915 -1222.6060393327 2.63E-04
28 Broy./Diag. 0.30E+00 10.6 0.00006344 -1222.6060661510 -2.68E-05
29 Broy./Diag. 0.30E+00 10.6 0.00006007 -1222.6061083149 -4.22E-05
30 Broy./Diag. 0.30E+00 10.6 0.00003815 -1222.6061496555 -4.13E-05
31 Broy./Diag. 0.30E+00 10.6 0.00003739 -1222.6061323950 1.73E-05
32 Broy./Diag. 0.30E+00 10.6 0.00001535 -1222.6061713734 -3.90E-05
*** SCF run converged in 32 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000825302
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.53101413459285
Hartree energy: 423.57425590024309
Exchange-correlation energy: -168.22032205434755
Dispersion energy: -0.15555021445376
Total energy: -1222.60617137338068
Calculate PDOS at iteration step 50
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 50
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511537 5.511537 -0.023074 -0.000000
2 Cu 2 5.509197 5.509197 -0.018394 -0.000000
3 Cu 3 5.510118 5.510118 -0.020236 -0.000000
4 Cu 4 5.510675 5.510675 -0.021351 -0.000000
5 Cu 5 5.511041 5.511041 -0.022081 -0.000000
6 Cu 6 5.509806 5.509806 -0.019611 -0.000000
7 Fe 7 7.715733 7.715733 0.568534 -0.000000
8 Fe 8 7.714856 7.714856 0.570289 -0.000000
9 Fe 9 7.715443 7.715443 0.569114 0.000000
10 Fe 10 7.715038 7.715038 0.569924 -0.000000
11 Fe 11 7.715544 7.715544 0.568913 0.000000
12 Fe 12 7.715171 7.715171 0.569657 0.000000
13 O 13 3.134159 3.134159 -0.268318 0.000000
14 O 14 3.141194 3.141194 -0.282389 0.000000
15 O 15 3.139037 3.139037 -0.278073 0.000000
16 O 16 3.135162 3.135162 -0.270324 -0.000000
17 O 17 3.135724 3.135724 -0.271447 0.000000
18 O 18 3.138828 3.138828 -0.277656 0.000000
19 O 19 3.137849 3.137849 -0.275698 -0.000000
20 O 20 3.136468 3.136468 -0.272937 -0.000000
21 O 21 3.134696 3.134696 -0.269392 0.000000
22 O 22 3.138913 3.138913 -0.277826 -0.000000
23 O 23 3.136832 3.136832 -0.273664 0.000000
24 O 24 3.136981 3.136981 -0.273961 0.000000
# Total charge and spin 117.000000 117.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606150315038121
-------- Informations at step = 50 ------------
Optimization Method = BFGS
Total Energy = -1222.6061503150
Real energy change = -0.0000116743
Predicted change in energy = -0.0000085440
Scaling factor = 0.9667032683
Step size = 0.0080059327
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 359.832
Convergence check :
Max. step size = 0.0080059327
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0024427028
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0008000423
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002014962
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 51
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.01569294 -1222.6061528396 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.22948650 -1222.6036683108 2.48E-03
3 Broy./Diag. 0.30E+00 10.6 0.24719186 -1222.3053532028 2.98E-01
4 Broy./Diag. 0.30E+00 10.6 0.20891198 -1222.6455395133 -3.40E-01
5 Broy./Diag. 0.30E+00 10.6 0.21059006 -1222.4549926606 1.91E-01
6 Broy./Diag. 0.30E+00 10.6 0.15939078 -1222.6433434448 -1.88E-01
7 Broy./Diag. 0.30E+00 10.6 0.17690114 -1222.5865816899 5.68E-02
8 Broy./Diag. 0.30E+00 10.6 0.16535231 -1222.5815653842 5.02E-03
9 Broy./Diag. 0.30E+00 10.6 0.05717789 -1222.6300993951 -4.85E-02
10 Broy./Diag. 0.30E+00 10.6 0.02649529 -1222.6209630349 9.14E-03
11 Broy./Diag. 0.30E+00 10.6 0.02451424 -1222.5967970609 2.42E-02
12 Broy./Diag. 0.30E+00 10.6 0.00561913 -1222.5971592185 -3.62E-04
13 Broy./Diag. 0.30E+00 10.6 0.00568403 -1222.6193821377 -2.22E-02
14 Broy./Diag. 0.30E+00 10.6 0.00373148 -1222.6121893771 7.19E-03
15 Broy./Diag. 0.30E+00 10.6 0.00381511 -1222.5992758475 1.29E-02
16 Broy./Diag. 0.30E+00 10.6 0.00322223 -1222.6042261202 -4.95E-03
17 Broy./Diag. 0.30E+00 10.6 0.00152876 -1222.6071185795 -2.89E-03
18 Broy./Diag. 0.30E+00 10.6 0.00161799 -1222.6045068951 2.61E-03
19 Broy./Diag. 0.30E+00 10.6 0.00042776 -1222.6047952937 -2.88E-04
20 Broy./Diag. 0.30E+00 10.6 0.00044087 -1222.6062533669 -1.46E-03
21 Broy./Diag. 0.30E+00 10.6 0.00025552 -1222.6064004120 -1.47E-04
22 Broy./Diag. 0.30E+00 10.6 0.00019453 -1222.6058263768 5.74E-04
23 Broy./Diag. 0.30E+00 10.6 0.00015868 -1222.6059751797 -1.49E-04
24 Broy./Diag. 0.30E+00 10.6 0.00011844 -1222.6060992387 -1.24E-04
25 Broy./Diag. 0.30E+00 10.6 0.00007481 -1222.6060297032 6.95E-05
26 Broy./Diag. 0.30E+00 10.6 0.00007412 -1222.6061462361 -1.17E-04
27 Broy./Diag. 0.30E+00 10.6 0.00006820 -1222.6061198297 2.64E-05
28 Broy./Diag. 0.30E+00 10.6 0.00002503 -1222.6061120549 7.77E-06
*** SCF run converged in 28 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000831224
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.53104590685894
Hartree energy: 423.57425802338201
Exchange-correlation energy: -168.22029592820741
Dispersion energy: -0.15555091758449
Total energy: -1222.60611205490704
Calculate PDOS at iteration step 51
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 51
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511602 5.511602 -0.023203 -0.000000
2 Cu 2 5.509192 5.509192 -0.018384 -0.000000
3 Cu 3 5.510146 5.510146 -0.020291 -0.000000
4 Cu 4 5.510678 5.510678 -0.021357 -0.000000
5 Cu 5 5.511046 5.511046 -0.022092 -0.000000
6 Cu 6 5.509794 5.509794 -0.019588 -0.000000
7 Fe 7 7.715756 7.715756 0.568489 0.000000
8 Fe 8 7.714964 7.714964 0.570071 -0.000000
9 Fe 9 7.715300 7.715300 0.569400 0.000000
10 Fe 10 7.715115 7.715115 0.569770 -0.000000
11 Fe 11 7.715485 7.715485 0.569030 0.000000
12 Fe 12 7.715050 7.715050 0.569900 -0.000000
13 O 13 3.133918 3.133918 -0.267836 -0.000000
14 O 14 3.141129 3.141129 -0.282258 0.000000
15 O 15 3.139116 3.139116 -0.278232 -0.000000
16 O 16 3.135080 3.135080 -0.270160 0.000000
17 O 17 3.135815 3.135815 -0.271630 0.000000
18 O 18 3.138794 3.138794 -0.277589 -0.000000
19 O 19 3.137857 3.137857 -0.275713 -0.000000
20 O 20 3.136412 3.136412 -0.272823 0.000000
21 O 21 3.134762 3.134762 -0.269524 0.000000
22 O 22 3.139089 3.139089 -0.278178 0.000000
23 O 23 3.136807 3.136807 -0.273614 -0.000000
24 O 24 3.137093 3.137093 -0.274185 -0.000000
# Total charge and spin 117.000000 117.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606158538184445
-------- Informations at step = 51 ------------
Optimization Method = BFGS
Total Energy = -1222.6061585382
Real energy change = -0.0000082231
Predicted change in energy = -0.0000062813
Scaling factor = 0.9667032683
Step size = 0.0054347241
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 317.250
Convergence check :
Max. step size = 0.0054347241
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0017899982
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0006020024
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001627986
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 52
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.01588985 -1222.6061591962 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.19975589 -1222.6069347116 -7.76E-04
3 Broy./Diag. 0.30E+00 10.6 0.18947390 -1222.3913421729 2.16E-01
4 Broy./Diag. 0.30E+00 10.6 0.13604762 -1222.6341756149 -2.43E-01
5 Broy./Diag. 0.30E+00 10.6 0.14755903 -1222.5140434321 1.20E-01
6 Broy./Diag. 0.30E+00 10.6 0.09163316 -1222.6255797579 -1.12E-01
7 Broy./Diag. 0.30E+00 10.6 0.10311644 -1222.5798202981 4.58E-02
8 Broy./Diag. 0.30E+00 10.6 0.09434082 -1222.6097478862 -2.99E-02
9 Broy./Diag. 0.30E+00 10.6 0.08320763 -1222.6116260106 -1.88E-03
10 Broy./Diag. 0.30E+00 10.6 0.05295453 -1222.6079973809 3.63E-03
11 Broy./Diag. 0.30E+00 10.6 0.01626814 -1222.6145998634 -6.60E-03
12 Broy./Diag. 0.30E+00 10.6 0.00157053 -1222.6000215704 1.46E-02
13 Broy./Diag. 0.30E+00 10.6 0.00265160 -1222.6151013728 -1.51E-02
14 Broy./Diag. 0.30E+00 10.6 0.00205770 -1222.6082864943 6.81E-03
15 Broy./Diag. 0.30E+00 10.6 0.00035251 -1222.6036969010 4.59E-03
16 Broy./Diag. 0.30E+00 10.6 0.00088772 -1222.6056755951 -1.98E-03
17 Broy./Diag. 0.30E+00 10.6 0.00089581 -1222.6058371520 -1.62E-04
18 Broy./Diag. 0.30E+00 10.6 0.00040897 -1222.6056648456 1.72E-04
19 Broy./Diag. 0.30E+00 10.6 0.00037563 -1222.6056788630 -1.40E-05
20 Broy./Diag. 0.30E+00 10.6 0.00022621 -1222.6060115284 -3.33E-04
21 Broy./Diag. 0.30E+00 10.6 0.00021515 -1222.6061050195 -9.35E-05
22 Broy./Diag. 0.30E+00 10.6 0.00014552 -1222.6061375656 -3.25E-05
23 Broy./Diag. 0.30E+00 10.6 0.00007876 -1222.6059822608 1.55E-04
24 Broy./Diag. 0.30E+00 10.6 0.00008369 -1222.6061990242 -2.17E-04
25 Broy./Diag. 0.30E+00 10.6 0.00007702 -1222.6062090815 -1.01E-05
26 Broy./Diag. 0.30E+00 10.6 0.00000895 -1222.6061455249 6.36E-05
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000837386
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.53135788798363
Hartree energy: 423.57404212346660
Exchange-correlation energy: -168.22042543444564
Dispersion energy: -0.15555096258810
Total energy: -1222.60614552487823
Calculate PDOS at iteration step 52
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 52
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511667 5.511667 -0.023333 -0.000000
2 Cu 2 5.509158 5.509158 -0.018316 -0.000000
3 Cu 3 5.510177 5.510177 -0.020354 -0.000000
4 Cu 4 5.510690 5.510690 -0.021380 -0.000000
5 Cu 5 5.511055 5.511055 -0.022110 -0.000000
6 Cu 6 5.509787 5.509787 -0.019573 -0.000000
7 Fe 7 7.715567 7.715567 0.568866 0.000000
8 Fe 8 7.715060 7.715060 0.569879 0.000000
9 Fe 9 7.715203 7.715203 0.569594 0.000000
10 Fe 10 7.715234 7.715234 0.569532 -0.000000
11 Fe 11 7.715613 7.715613 0.568773 0.000000
12 Fe 12 7.715156 7.715156 0.569687 -0.000000
13 O 13 3.133805 3.133805 -0.267610 -0.000000
14 O 14 3.141113 3.141113 -0.282225 0.000000
15 O 15 3.139193 3.139193 -0.278386 0.000000
16 O 16 3.134988 3.134988 -0.269977 0.000000
17 O 17 3.135782 3.135782 -0.271564 -0.000000
18 O 18 3.138656 3.138656 -0.277311 0.000000
19 O 19 3.137966 3.137966 -0.275931 0.000000
20 O 20 3.136323 3.136323 -0.272647 0.000000
21 O 21 3.134773 3.134773 -0.269545 -0.000000
22 O 22 3.139191 3.139191 -0.278382 0.000000
23 O 23 3.136734 3.136734 -0.273469 0.000000
24 O 24 3.137109 3.137109 -0.274217 0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606163400114610
-------- Informations at step = 52 ------------
Optimization Method = BFGS
Total Energy = -1222.6061634001
Real energy change = -0.0000048619
Predicted change in energy = -0.0000038232
Scaling factor = 0.9667032683
Step size = 0.0050520071
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 296.212
Convergence check :
Max. step size = 0.0050520071
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0013632822
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0004066409
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001222854
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 53
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.00981550 -1222.6061615731 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.13043119 -1222.6054202009 7.41E-04
3 Broy./Diag. 0.30E+00 10.6 0.13389563 -1222.5566069450 4.88E-02
4 Broy./Diag. 0.30E+00 10.6 0.11250979 -1222.6135614921 -5.70E-02
5 Broy./Diag. 0.30E+00 10.6 0.08158120 -1222.5881203985 2.54E-02
6 Broy./Diag. 0.30E+00 10.6 0.06870819 -1222.6217872889 -3.37E-02
7 Broy./Diag. 0.30E+00 10.6 0.06807823 -1222.5877814801 3.40E-02
8 Broy./Diag. 0.30E+00 10.6 0.03630429 -1222.6006641313 -1.29E-02
9 Broy./Diag. 0.30E+00 10.6 0.03576553 -1222.6098877430 -9.22E-03
10 Broy./Diag. 0.30E+00 10.6 0.02750788 -1222.6208787884 -1.10E-02
11 Broy./Diag. 0.30E+00 10.6 0.02213238 -1222.5987352110 2.21E-02
12 Broy./Diag. 0.30E+00 10.6 0.00370694 -1222.5940941704 4.64E-03
13 Broy./Diag. 0.30E+00 10.6 0.00614439 -1222.6218948752 -2.78E-02
14 Broy./Diag. 0.30E+00 10.6 0.00434092 -1222.6116030513 1.03E-02
15 Broy./Diag. 0.30E+00 10.6 0.00097455 -1222.6030238480 8.58E-03
16 Broy./Diag. 0.30E+00 10.6 0.00128237 -1222.6072165724 -4.19E-03
17 Broy./Diag. 0.30E+00 10.6 0.00058455 -1222.6063732492 8.43E-04
18 Broy./Diag. 0.30E+00 10.6 0.00049502 -1222.6053436384 1.03E-03
19 Broy./Diag. 0.30E+00 10.6 0.00016015 -1222.6058692564 -5.26E-04
20 Broy./Diag. 0.30E+00 10.6 0.00027454 -1222.6061222708 -2.53E-04
21 Broy./Diag. 0.30E+00 10.6 0.00022777 -1222.6063109268 -1.89E-04
22 Broy./Diag. 0.30E+00 10.6 0.00012731 -1222.6061680934 1.43E-04
23 Broy./Diag. 0.30E+00 10.6 0.00011934 -1222.6062794966 -1.11E-04
24 Broy./Diag. 0.30E+00 10.6 0.00004149 -1222.6061859751 9.35E-05
25 Broy./Diag. 0.30E+00 10.6 0.00004134 -1222.6061373611 4.86E-05
26 Broy./Diag. 0.30E+00 10.6 0.00002102 -1222.6061469321 -9.57E-06
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000833022
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.53125596579298
Hartree energy: 423.57412067633504
Exchange-correlation energy: -168.22040382072356
Dispersion energy: -0.15555061420175
Total energy: -1222.60614693213574
Calculate PDOS at iteration step 53
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 53
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511691 5.511691 -0.023383 -0.000000
2 Cu 2 5.509167 5.509167 -0.018333 -0.000000
3 Cu 3 5.510219 5.510219 -0.020438 -0.000000
4 Cu 4 5.510637 5.510637 -0.021273 -0.000000
5 Cu 5 5.510985 5.510985 -0.021970 -0.000000
6 Cu 6 5.509788 5.509788 -0.019576 -0.000000
7 Fe 7 7.715453 7.715453 0.569093 0.000000
8 Fe 8 7.715205 7.715205 0.569589 0.000000
9 Fe 9 7.715132 7.715132 0.569736 0.000000
10 Fe 10 7.715370 7.715370 0.569260 -0.000000
11 Fe 11 7.715580 7.715580 0.568841 0.000000
12 Fe 12 7.715102 7.715102 0.569797 -0.000000
13 O 13 3.133728 3.133728 -0.267456 -0.000000
14 O 14 3.140919 3.140919 -0.281839 0.000000
15 O 15 3.139230 3.139230 -0.278460 0.000000
16 O 16 3.134985 3.134985 -0.269970 0.000000
17 O 17 3.135940 3.135940 -0.271881 0.000000
18 O 18 3.138584 3.138584 -0.277168 -0.000000
19 O 19 3.137977 3.137977 -0.275953 0.000000
20 O 20 3.136317 3.136317 -0.272634 0.000000
21 O 21 3.134949 3.134949 -0.269898 0.000000
22 O 22 3.139129 3.139129 -0.278257 -0.000000
23 O 23 3.136639 3.136639 -0.273278 0.000000
24 O 24 3.137275 3.137275 -0.274550 -0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606166343583709
-------- Informations at step = 53 ------------
Optimization Method = BFGS
Total Energy = -1222.6061663436
Real energy change = -0.0000029435
Predicted change in energy = -0.0000026573
Scaling factor = 0.9667032683
Step size = 0.0067354829
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 295.945
Convergence check :
Max. step size = 0.0067354829
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0015234270
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0003590610
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001008604
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 54
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.01015684 -1222.6061652375 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.12223796 -1222.6062582984 -9.31E-05
3 Broy./Diag. 0.30E+00 10.6 0.12879855 -1222.5739492761 3.23E-02
4 Broy./Diag. 0.30E+00 10.6 0.08504671 -1222.6100346591 -3.61E-02
5 Broy./Diag. 0.30E+00 10.6 0.08143391 -1222.5936320921 1.64E-02
6 Broy./Diag. 0.30E+00 10.6 0.06323581 -1222.6129644094 -1.93E-02
7 Broy./Diag. 0.30E+00 10.6 0.03215336 -1222.6078566385 5.11E-03
8 Broy./Diag. 0.30E+00 10.6 0.02357054 -1222.6070774986 7.79E-04
9 Broy./Diag. 0.30E+00 10.6 0.02360354 -1222.6067737340 3.04E-04
10 Broy./Diag. 0.30E+00 10.6 0.01960855 -1222.6073015540 -5.28E-04
11 Broy./Diag. 0.30E+00 10.6 0.00350663 -1222.6077071147 -4.06E-04
12 Broy./Diag. 0.30E+00 10.6 0.00174669 -1222.6047230672 2.98E-03
13 Broy./Diag. 0.30E+00 10.6 0.00239640 -1222.6067037271 -1.98E-03
14 Broy./Diag. 0.30E+00 10.6 0.00063023 -1222.6065609961 1.43E-04
15 Broy./Diag. 0.30E+00 10.6 0.00044357 -1222.6053394792 1.22E-03
16 Broy./Diag. 0.30E+00 10.6 0.00064639 -1222.6059792442 -6.40E-04
17 Broy./Diag. 0.30E+00 10.6 0.00044806 -1222.6063660563 -3.87E-04
18 Broy./Diag. 0.30E+00 10.6 0.00017468 -1222.6063432839 2.28E-05
19 Broy./Diag. 0.30E+00 10.6 0.00003884 -1222.6058981811 4.45E-04
20 Broy./Diag. 0.30E+00 10.6 0.00006443 -1222.6062668182 -3.69E-04
21 Broy./Diag. 0.30E+00 10.6 0.00007129 -1222.6061990964 6.77E-05
22 Broy./Diag. 0.30E+00 10.6 0.00001952 -1222.6061520027 4.71E-05
*** SCF run converged in 22 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000836555
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.53149605272290
Hartree energy: 423.57396674710014
Exchange-correlation energy: -168.22049506867489
Dispersion energy: -0.15555059452748
Total energy: -1222.60615200268217
Calculate PDOS at iteration step 54
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 54
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 -0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511754 5.511754 -0.023508 0.000000
2 Cu 2 5.509164 5.509164 -0.018328 -0.000000
3 Cu 3 5.510208 5.510208 -0.020416 0.000000
4 Cu 4 5.510646 5.510646 -0.021293 -0.000000
5 Cu 5 5.510966 5.510966 -0.021933 0.000000
6 Cu 6 5.509789 5.509789 -0.019579 -0.000000
7 Fe 7 7.715375 7.715375 0.569251 0.000000
8 Fe 8 7.715267 7.715267 0.569465 -0.000000
9 Fe 9 7.715144 7.715144 0.569712 0.000000
10 Fe 10 7.715375 7.715375 0.569251 0.000000
11 Fe 11 7.715614 7.715614 0.568773 -0.000000
12 Fe 12 7.715190 7.715190 0.569620 -0.000000
13 O 13 3.133620 3.133620 -0.267241 -0.000000
14 O 14 3.140897 3.140897 -0.281793 0.000000
15 O 15 3.139250 3.139250 -0.278500 0.000000
16 O 16 3.134966 3.134966 -0.269933 0.000000
17 O 17 3.135983 3.135983 -0.271966 -0.000000
18 O 18 3.138571 3.138571 -0.277142 -0.000000
19 O 19 3.138042 3.138042 -0.276084 0.000000
20 O 20 3.136277 3.136277 -0.272554 0.000000
21 O 21 3.134950 3.134950 -0.269901 -0.000000
22 O 22 3.139177 3.139177 -0.278353 0.000000
23 O 23 3.136580 3.136580 -0.273160 0.000000
24 O 24 3.137193 3.137193 -0.274387 -0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606168357384831
-------- Informations at step = 54 ------------
Optimization Method = BFGS
Total Energy = -1222.6061683574
Real energy change = -0.0000020138
Predicted change in energy = -0.0000015848
Scaling factor = 0.9667032683
Step size = 0.0043072496
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 253.585
Convergence check :
Max. step size = 0.0043072496
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0009616278
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0002524824
Conv. limit for gradients = 0.0003000000
Conv. in gradients = YES
RMS gradient = 0.0000865577
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 55
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.00963095 -1222.6061673947 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.12089903 -1222.6044251932 1.74E-03
3 Broy./Diag. 0.30E+00 10.6 0.12361678 -1222.5771658296 2.73E-02
4 Broy./Diag. 0.30E+00 10.6 0.08077708 -1222.6119256913 -3.48E-02
5 Broy./Diag. 0.30E+00 10.6 0.07021402 -1222.5915480528 2.04E-02
6 Broy./Diag. 0.30E+00 10.6 0.05305529 -1222.6153142549 -2.38E-02
7 Broy./Diag. 0.30E+00 10.6 0.03794106 -1222.6070319236 8.28E-03
8 Broy./Diag. 0.30E+00 10.6 0.02501881 -1222.6055602647 1.47E-03
9 Broy./Diag. 0.30E+00 10.6 0.02234846 -1222.6072610397 -1.70E-03
10 Broy./Diag. 0.30E+00 10.6 0.02221930 -1222.6055965987 1.66E-03
11 Broy./Diag. 0.30E+00 10.6 0.00305851 -1222.6085389155 -2.94E-03
12 Broy./Diag. 0.30E+00 10.6 0.00120361 -1222.6036203735 4.92E-03
13 Broy./Diag. 0.30E+00 10.6 0.00170643 -1222.6081753152 -4.55E-03
14 Broy./Diag. 0.30E+00 10.6 0.00062280 -1222.6068821435 1.29E-03
15 Broy./Diag. 0.30E+00 10.6 0.00047698 -1222.6050352886 1.85E-03
16 Broy./Diag. 0.30E+00 10.6 0.00045838 -1222.6056202993 -5.85E-04
17 Broy./Diag. 0.30E+00 10.6 0.00036412 -1222.6064667811 -8.46E-04
18 Broy./Diag. 0.30E+00 10.6 0.00021685 -1222.6062795283 1.87E-04
19 Broy./Diag. 0.30E+00 10.6 0.00010605 -1222.6059594147 3.20E-04
20 Broy./Diag. 0.30E+00 10.6 0.00009833 -1222.6062092586 -2.50E-04
21 Broy./Diag. 0.30E+00 10.6 0.00007178 -1222.6062131617 -3.90E-06
22 Broy./Diag. 0.30E+00 10.6 0.00004449 -1222.6061528232 6.03E-05
23 Broy./Diag. 0.30E+00 10.6 0.00001070 -1222.6061986058 -4.58E-05
*** SCF run converged in 23 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000835673
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.53123484584955
Hartree energy: 423.57408838574219
Exchange-correlation energy: -168.22040189256211
Dispersion energy: -0.15555080554390
Total energy: -1222.60619860582574
Calculate PDOS at iteration step 55
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 55
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511778 5.511778 -0.023556 0.000000
2 Cu 2 5.509157 5.509157 -0.018314 -0.000000
3 Cu 3 5.510216 5.510216 -0.020433 0.000000
4 Cu 4 5.510639 5.510639 -0.021277 -0.000000
5 Cu 5 5.510940 5.510940 -0.021880 0.000000
6 Cu 6 5.509791 5.509791 -0.019582 -0.000000
7 Fe 7 7.715323 7.715323 0.569353 0.000000
8 Fe 8 7.715208 7.715208 0.569584 -0.000000
9 Fe 9 7.715209 7.715209 0.569582 0.000000
10 Fe 10 7.715350 7.715350 0.569300 -0.000000
11 Fe 11 7.715565 7.715565 0.568870 -0.000000
12 Fe 12 7.715152 7.715152 0.569696 -0.000000
13 O 13 3.133612 3.133612 -0.267223 -0.000000
14 O 14 3.140883 3.140883 -0.281767 0.000000
15 O 15 3.139233 3.139233 -0.278466 0.000000
16 O 16 3.134991 3.134991 -0.269982 0.000000
17 O 17 3.136013 3.136013 -0.272026 -0.000000
18 O 18 3.138621 3.138621 -0.277241 0.000000
19 O 19 3.138006 3.138006 -0.276012 -0.000000
20 O 20 3.136313 3.136313 -0.272626 -0.000000
21 O 21 3.134994 3.134994 -0.269987 0.000000
22 O 22 3.139170 3.139170 -0.278340 0.000000
23 O 23 3.136626 3.136626 -0.273252 0.000000
24 O 24 3.137210 3.137210 -0.274420 -0.000000
# Total charge and spin 117.000000 117.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606169950477806
-------- Informations at step = 55 ------------
Optimization Method = BFGS
Total Energy = -1222.6061699505
Real energy change = -0.0000015931
Predicted change in energy = -0.0000011926
Scaling factor = 0.9667032683
Step size = 0.0029299374
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 264.045
Convergence check :
Max. step size = 0.0029299374
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0008246638
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0002515942
Conv. limit for gradients = 0.0003000000
Conv. in gradients = YES
RMS gradient = 0.0000715110
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 56
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.00696156 -1222.6061697002 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.09226812 -1222.6043916711 1.78E-03
3 Broy./Diag. 0.30E+00 10.6 0.09486045 -1222.5797728532 2.46E-02
4 Broy./Diag. 0.30E+00 10.6 0.07521637 -1222.6115308214 -3.18E-02
5 Broy./Diag. 0.30E+00 10.6 0.06805828 -1222.5944098480 1.71E-02
6 Broy./Diag. 0.30E+00 10.6 0.05279817 -1222.6124705143 -1.81E-02
7 Broy./Diag. 0.30E+00 10.6 0.04265566 -1222.6000739525 1.24E-02
8 Broy./Diag. 0.30E+00 10.6 0.03451276 -1222.6045489993 -4.48E-03
9 Broy./Diag. 0.30E+00 10.6 0.02685787 -1222.6052297741 -6.81E-04
10 Broy./Diag. 0.30E+00 10.6 0.02328713 -1222.6121799197 -6.95E-03
11 Broy./Diag. 0.30E+00 10.6 0.01989411 -1222.6022865404 9.89E-03
12 Broy./Diag. 0.30E+00 10.6 0.00258295 -1222.6019894288 2.97E-04
13 Broy./Diag. 0.30E+00 10.6 0.00248625 -1222.6140074800 -1.20E-02
14 Broy./Diag. 0.30E+00 10.6 0.00207840 -1222.6080151833 5.99E-03
15 Broy./Diag. 0.30E+00 10.6 0.00118834 -1222.6040776808 3.94E-03
16 Broy./Diag. 0.30E+00 10.6 0.00144249 -1222.6063291432 -2.25E-03
17 Broy./Diag. 0.30E+00 10.6 0.00085385 -1222.6063704889 -4.13E-05
18 Broy./Diag. 0.30E+00 10.6 0.00073000 -1222.6060793257 2.91E-04
19 Broy./Diag. 0.30E+00 10.6 0.00042451 -1222.6060185407 6.08E-05
20 Broy./Diag. 0.30E+00 10.6 0.00034676 -1222.6060302276 -1.17E-05
21 Broy./Diag. 0.30E+00 10.6 0.00009445 -1222.6061697742 -1.40E-04
22 Broy./Diag. 0.30E+00 10.6 0.00009448 -1222.6061546409 1.51E-05
23 Broy./Diag. 0.30E+00 10.6 0.00008617 -1222.6062804475 -1.26E-04
24 Broy./Diag. 0.30E+00 10.6 0.00006881 -1222.6061537167 1.27E-04
25 Broy./Diag. 0.30E+00 10.6 0.00003345 -1222.6061044157 4.93E-05
26 Broy./Diag. 0.30E+00 10.6 0.00004067 -1222.6062017982 -9.74E-05
27 Broy./Diag. 0.30E+00 10.6 0.00001475 -1222.6061833883 1.84E-05
*** SCF run converged in 27 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000835217
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.53112038120457
Hartree energy: 423.57416211760597
Exchange-correlation energy: -168.22034577693688
Dispersion energy: -0.15555097088040
Total energy: -1222.60618338832296
Calculate PDOS at iteration step 56
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 56
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511805 5.511805 -0.023611 -0.000000
2 Cu 2 5.509155 5.509155 -0.018310 -0.000000
3 Cu 3 5.510208 5.510208 -0.020415 0.000000
4 Cu 4 5.510638 5.510638 -0.021277 -0.000000
5 Cu 5 5.510922 5.510922 -0.021844 0.000000
6 Cu 6 5.509799 5.509799 -0.019597 -0.000000
7 Fe 7 7.715376 7.715376 0.569247 0.000000
8 Fe 8 7.715173 7.715173 0.569654 -0.000000
9 Fe 9 7.715264 7.715264 0.569473 0.000000
10 Fe 10 7.715284 7.715284 0.569431 -0.000000
11 Fe 11 7.715496 7.715496 0.569008 0.000000
12 Fe 12 7.715114 7.715114 0.569771 -0.000000
13 O 13 3.133536 3.133536 -0.267073 0.000000
14 O 14 3.140838 3.140838 -0.281675 0.000000
15 O 15 3.139239 3.139239 -0.278478 0.000000
16 O 16 3.134997 3.134997 -0.269994 0.000000
17 O 17 3.136028 3.136028 -0.272055 -0.000000
18 O 18 3.138657 3.138657 -0.277313 0.000000
19 O 19 3.137927 3.137927 -0.275855 0.000000
20 O 20 3.136363 3.136363 -0.272726 -0.000000
21 O 21 3.135033 3.135033 -0.270067 0.000000
22 O 22 3.139227 3.139227 -0.278454 -0.000000
23 O 23 3.136693 3.136693 -0.273385 -0.000000
24 O 24 3.137228 3.137228 -0.274456 0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606171031801068
-------- Informations at step = 56 ------------
Optimization Method = BFGS
Total Energy = -1222.6061710318
Real energy change = -0.0000010813
Predicted change in energy = -0.0000008023
Scaling factor = 0.9667032683
Step size = 0.0020085227
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 306.691
Convergence check :
Max. step size = 0.0020085227
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0006520017
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0002087610
Conv. limit for gradients = 0.0003000000
Conv. in gradients = YES
RMS gradient = 0.0000567872
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 57
--------------------------
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.00497262 -1222.6061710847 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.06919537 -1222.6055618645 6.09E-04
3 Broy./Diag. 0.30E+00 10.6 0.07025249 -1222.5927621195 1.28E-02
4 Broy./Diag. 0.30E+00 10.6 0.05460071 -1222.6089501651 -1.62E-02
5 Broy./Diag. 0.30E+00 10.6 0.05364582 -1222.5988751341 1.01E-02
6 Broy./Diag. 0.30E+00 10.6 0.04228241 -1222.6082500352 -9.37E-03
7 Broy./Diag. 0.30E+00 10.6 0.03184292 -1222.6065534430 1.70E-03
8 Broy./Diag. 0.30E+00 10.6 0.01564193 -1222.6073646800 -8.11E-04
9 Broy./Diag. 0.30E+00 10.6 0.01214142 -1222.6065490286 8.16E-04
10 Broy./Diag. 0.30E+00 10.6 0.00926422 -1222.6054499730 1.10E-03
11 Broy./Diag. 0.30E+00 10.6 0.00710208 -1222.6069259759 -1.48E-03
12 Broy./Diag. 0.30E+00 10.6 0.00091076 -1222.6067690786 1.57E-04
13 Broy./Diag. 0.30E+00 10.6 0.00122346 -1222.6049240761 1.85E-03
14 Broy./Diag. 0.30E+00 10.6 0.00040197 -1222.6057266277 -8.03E-04
15 Broy./Diag. 0.30E+00 10.6 0.00019427 -1222.6069670085 -1.24E-03
16 Broy./Diag. 0.30E+00 10.6 0.00019255 -1222.6058642221 1.10E-03
17 Broy./Diag. 0.30E+00 10.6 0.00014031 -1222.6058540762 1.01E-05
18 Broy./Diag. 0.30E+00 10.6 0.00013344 -1222.6062132318 -3.59E-04
19 Broy./Diag. 0.30E+00 10.6 0.00006110 -1222.6062632909 -5.01E-05
20 Broy./Diag. 0.30E+00 10.6 0.00004702 -1222.6061211641 1.42E-04
21 Broy./Diag. 0.30E+00 10.6 0.00002939 -1222.6060987686 2.24E-05
*** SCF run converged in 21 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000833792
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.53110117600909
Hartree energy: 423.57422375912012
Exchange-correlation energy: -168.22030357596057
Dispersion energy: -0.15555098843412
Total energy: -1222.60609876859621
Calculate PDOS at iteration step 57
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 57
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511812 5.511812 -0.023624 0.000000
2 Cu 2 5.509140 5.509140 -0.018280 -0.000000
3 Cu 3 5.510212 5.510212 -0.020424 -0.000000
4 Cu 4 5.510633 5.510633 -0.021265 -0.000000
5 Cu 5 5.510913 5.510913 -0.021826 -0.000000
6 Cu 6 5.509811 5.509811 -0.019621 -0.000000
7 Fe 7 7.715416 7.715416 0.569168 0.000000
8 Fe 8 7.715121 7.715121 0.569758 -0.000000
9 Fe 9 7.715301 7.715301 0.569398 0.000000
10 Fe 10 7.715258 7.715258 0.569484 -0.000000
11 Fe 11 7.715452 7.715452 0.569096 0.000000
12 Fe 12 7.715094 7.715094 0.569812 0.000000
13 O 13 3.133518 3.133518 -0.267035 -0.000000
14 O 14 3.140803 3.140803 -0.281606 0.000000
15 O 15 3.139241 3.139241 -0.278481 0.000000
16 O 16 3.135022 3.135022 -0.270045 -0.000000
17 O 17 3.136007 3.136007 -0.272014 0.000000
18 O 18 3.138670 3.138670 -0.277339 0.000000
19 O 19 3.137835 3.137835 -0.275670 0.000000
20 O 20 3.136395 3.136395 -0.272790 -0.000000
21 O 21 3.135073 3.135073 -0.270146 0.000000
22 O 22 3.139242 3.139242 -0.278484 -0.000000
23 O 23 3.136763 3.136763 -0.273526 0.000000
24 O 24 3.137270 3.137270 -0.274540 -0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606171704533608
-------- Informations at step = 57 ------------
Optimization Method = BFGS
Total Energy = -1222.6061717045
Real energy change = -0.0000006727
Predicted change in energy = -0.0000005020
Scaling factor = 0.9667032683
Step size = 0.0016741329
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 242.847
Convergence check :
Max. step size = 0.0016741329
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0005370841
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0001592895
Conv. limit for gradients = 0.0003000000
Conv. in gradients = YES
RMS gradient = 0.0000404710
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
*******************************************************************************
*** GEOMETRY OPTIMIZATION COMPLETED ***
*******************************************************************************
Reevaluating energy at the minimum
Spin 1
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Spin 2
Number of electrons: 117
Number of occupied orbitals: 117
Number of molecular orbitals: 267
Number of orbital functions: 462
Number of independent orbital functions: 462
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.30E+00 5.6 0.00384096 -1222.6061715916 -1.22E+03
2 Broy./Diag. 0.30E+00 10.6 0.05895307 -1222.6064725108 -3.01E-04
3 Broy./Diag. 0.30E+00 10.6 0.06500770 -1222.5832662733 2.32E-02
4 Broy./Diag. 0.30E+00 10.6 0.06396064 -1222.6087012794 -2.54E-02
5 Broy./Diag. 0.30E+00 10.6 0.06228037 -1222.5970882802 1.16E-02
6 Broy./Diag. 0.30E+00 10.6 0.04517998 -1222.6082326076 -1.11E-02
7 Broy./Diag. 0.30E+00 10.6 0.04844203 -1222.6037152479 4.52E-03
8 Broy./Diag. 0.30E+00 10.6 0.02532386 -1222.6080147110 -4.30E-03
9 Broy./Diag. 0.30E+00 10.6 0.01668967 -1222.6070944097 9.20E-04
10 Broy./Diag. 0.30E+00 10.6 0.01064236 -1222.6060973449 9.97E-04
11 Broy./Diag. 0.30E+00 10.6 0.00667514 -1222.6059911541 1.06E-04
12 Broy./Diag. 0.30E+00 10.6 0.00168299 -1222.6070009710 -1.01E-03
13 Broy./Diag. 0.30E+00 10.6 0.00152874 -1222.6050225337 1.98E-03
14 Broy./Diag. 0.30E+00 10.6 0.00046438 -1222.6053425031 -3.20E-04
15 Broy./Diag. 0.30E+00 10.7 0.00055657 -1222.6070972123 -1.75E-03
16 Broy./Diag. 0.30E+00 10.6 0.00044352 -1222.6064740540 6.23E-04
17 Broy./Diag. 0.30E+00 10.6 0.00032784 -1222.6057011991 7.73E-04
18 Broy./Diag. 0.30E+00 10.6 0.00027310 -1222.6060564787 -3.55E-04
19 Broy./Diag. 0.30E+00 10.6 0.00008333 -1222.6063148498 -2.58E-04
20 Broy./Diag. 0.30E+00 10.6 0.00009242 -1222.6060126918 3.02E-04
21 Broy./Diag. 0.30E+00 10.6 0.00002073 -1222.6060581538 -4.55E-05
*** SCF run converged in 21 steps ***
Electronic density on regular grids: -234.0000000000 0.0000000000
Core density on regular grids: 234.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000000
Total charge density g-space grids: 0.0000000000
Overlap energy of the core charge distribution: 0.00000000833792
Self energy of the core charge distribution: -2088.33556914766859
Core Hamiltonian energy: 610.53113536489786
Hartree energy: 423.57422894915686
Exchange-correlation energy: -168.22030234009623
Dispersion energy: -0.15555098843412
Total energy: -1222.60605815380632
Calculate PDOS at iteration step 57
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Calculate PDOS at iteration step 57
Reached convergence in 1 iterations
Compute 195 additional unoccupied KS orbitals
---- PDOS: start iteration on the KS states ---
Integrated absolute spin density : 0.0000000000
*** WARNING in s_square_methods.F:99 :: Found non-uniform occupation ***
*** WARNING in s_square_methods.F:101 :: Found non-uniform occupation ***
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Cu 1 5.511810 5.511810 -0.023620 0.000000
2 Cu 2 5.509142 5.509142 -0.018285 0.000000
3 Cu 3 5.510212 5.510212 -0.020423 -0.000000
4 Cu 4 5.510636 5.510636 -0.021271 -0.000000
5 Cu 5 5.510914 5.510914 -0.021827 -0.000000
6 Cu 6 5.509810 5.509810 -0.019620 -0.000000
7 Fe 7 7.715423 7.715423 0.569155 0.000000
8 Fe 8 7.715128 7.715128 0.569744 -0.000000
9 Fe 9 7.715295 7.715295 0.569410 0.000000
10 Fe 10 7.715254 7.715254 0.569492 -0.000000
11 Fe 11 7.715456 7.715456 0.569089 0.000000
12 Fe 12 7.715084 7.715084 0.569832 -0.000000
13 O 13 3.133517 3.133517 -0.267035 -0.000000
14 O 14 3.140803 3.140803 -0.281606 0.000000
15 O 15 3.139240 3.139240 -0.278480 0.000000
16 O 16 3.135023 3.135023 -0.270046 -0.000000
17 O 17 3.136007 3.136007 -0.272014 0.000000
18 O 18 3.138669 3.138669 -0.277339 0.000000
19 O 19 3.137835 3.137835 -0.275669 0.000000
20 O 20 3.136395 3.136395 -0.272790 -0.000000
21 O 21 3.135073 3.135073 -0.270146 0.000000
22 O 22 3.139241 3.139241 -0.278483 0.000000
23 O 23 3.136764 3.136764 -0.273528 0.000000
24 O 24 3.137270 3.137270 -0.274539 -0.000000
# Total charge and spin 117.000000 117.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1222.606058153806316
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 25 x 3 x 3 1274400 100.0% 0.0% 0.0%
flops 26 x 3 x 3 1325376 100.0% 0.0% 0.0%
flops 13 x 3 x 3 1325376 100.0% 0.0% 0.0%
flops 13 x 3 x 13 40203072 100.0% 0.0% 0.0%
flops 25 x 3 x 13 56612400 100.0% 0.0% 0.0%
flops 13 x 3 x 25 56612400 100.0% 0.0% 0.0%
flops 26 x 3 x 26 57432960 100.0% 0.0% 0.0%
flops 26 x 3 x 13 57432960 100.0% 0.0% 0.0%
flops 13 x 3 x 26 57432960 100.0% 0.0% 0.0%
flops 25 x 3 x 25 63720000 100.0% 0.0% 0.0%
flops 26 x 3 x 25 66268800 100.0% 0.0% 0.0%
flops 25 x 3 x 26 66268800 100.0% 0.0% 0.0%
flops 75 x 67 x 75 88942500 100.0% 0.0% 0.0%
flops 75 x 64 x 75 169920000 100.0% 0.0% 0.0%
flops 13 x 11 x 13 193945752 100.0% 0.0% 0.0%
flops 96 x 67 x 75 227692800 100.0% 0.0% 0.0%
flops 75 x 67 x 96 227692800 100.0% 0.0% 0.0%
flops 25 x 11 x 13 273008450 100.0% 0.0% 0.0%
flops 13 x 11 x 25 273008450 100.0% 0.0% 0.0%
flops 26 x 11 x 26 277065360 100.0% 0.0% 0.0%
flops 26 x 11 x 13 277065360 100.0% 0.0% 0.0%
flops 13 x 11 x 26 277065360 100.0% 0.0% 0.0%
flops 25 x 11 x 25 307395000 100.0% 0.0% 0.0%
flops 142 x 67 x 142 318833168 100.0% 0.0% 0.0%
flops 26 x 11 x 25 319690800 100.0% 0.0% 0.0%
flops 25 x 11 x 26 319690800 100.0% 0.0% 0.0%
flops 75 x 64 x 96 434995200 100.0% 0.0% 0.0%
flops 96 x 64 x 75 434995200 100.0% 0.0% 0.0%
flops 67 x 67 x 154 489444648 100.0% 0.0% 0.0%
flops 154 x 67 x 75 547885800 100.0% 0.0% 0.0%
flops 75 x 67 x 154 547885800 100.0% 0.0% 0.0%
flops 96 x 67 x 96 582893568 100.0% 0.0% 0.0%
flops 142 x 64 x 142 609114112 100.0% 0.0% 0.0%
flops 75 x 75 x 154 613305000 100.0% 0.0% 0.0%
flops 160 x 67 x 142 718497280 100.0% 0.0% 0.0%
flops 142 x 67 x 160 718497280 100.0% 0.0% 0.0%
flops 25 x 32 x 32 869990400 100.0% 0.0% 0.0%
flops 26 x 32 x 32 904790016 100.0% 0.0% 0.0%
flops 13 x 32 x 32 904790016 100.0% 0.0% 0.0%
flops 64 x 67 x 154 935058432 100.0% 0.0% 0.0%
flops 67 x 64 x 154 935058432 100.0% 0.0% 0.0%
flops 154 x 67 x 142 1037330448 100.0% 0.0% 0.0%
flops 142 x 67 x 154 1037330448 100.0% 0.0% 0.0%
flops 75 x 64 x 154 1046707200 100.0% 0.0% 0.0%
flops 154 x 64 x 75 1046707200 100.0% 0.0% 0.0%
flops 96 x 64 x 96 1113587712 100.0% 0.0% 0.0%
flops 142 x 64 x 160 1372651520 100.0% 0.0% 0.0%
flops 160 x 64 x 142 1372651520 100.0% 0.0% 0.0%
flops 96 x 67 x 154 1402587648 100.0% 0.0% 0.0%
flops 154 x 67 x 96 1402587648 100.0% 0.0% 0.0%
flops 75 x 96 x 154 1570060800 100.0% 0.0% 0.0%
flops 96 x 75 x 154 1570060800 100.0% 0.0% 0.0%
flops 160 x 67 x 160 1619148800 100.0% 0.0% 0.0%
flops 64 x 64 x 154 1786380288 100.0% 0.0% 0.0%
flops 142 x 64 x 154 1981765632 100.0% 0.0% 0.0%
flops 154 x 64 x 142 1981765632 100.0% 0.0% 0.0%
flops 142 x 142 x 154 2198521248 100.0% 0.0% 0.0%
flops 160 x 67 x 154 2337646080 100.0% 0.0% 0.0%
flops 154 x 67 x 160 2337646080 100.0% 0.0% 0.0%
flops 154 x 64 x 96 2679570432 100.0% 0.0% 0.0%
flops 96 x 64 x 154 2679570432 100.0% 0.0% 0.0%
flops 160 x 64 x 160 3093299200 100.0% 0.0% 0.0%
flops 96 x 96 x 154 4019355648 100.0% 0.0% 0.0%
flops 154 x 64 x 160 4465950720 100.0% 0.0% 0.0%
flops 160 x 64 x 154 4465950720 100.0% 0.0% 0.0%
flops 142 x 160 x 154 4954414080 100.0% 0.0% 0.0%
flops 160 x 142 x 154 4954414080 100.0% 0.0% 0.0%
flops 13 x 26 x 75 6215414400 100.0% 0.0% 0.0%
flops 13 x 13 x 75 6215414400 100.0% 0.0% 0.0%
flops 13 x 25 x 75 6786195000 100.0% 0.0% 0.0%
flops 13 x 32 x 13 7086643200 100.0% 0.0% 0.0%
flops 25 x 13 x 75 8475382500 100.0% 0.0% 0.0%
flops 26 x 25 x 75 8964540000 100.0% 0.0% 0.0%
flops 25 x 26 x 75 8964540000 100.0% 0.0% 0.0%
flops 26 x 26 x 75 9323121600 100.0% 0.0% 0.0%
flops 26 x 13 x 75 9323121600 100.0% 0.0% 0.0%
flops 25 x 32 x 13 9976844800 100.0% 0.0% 0.0%
flops 13 x 32 x 25 9976844800 100.0% 0.0% 0.0%
flops 25 x 25 x 75 10056375000 100.0% 0.0% 0.0%
flops 26 x 32 x 26 10123776000 100.0% 0.0% 0.0%
flops 26 x 32 x 13 10123776000 100.0% 0.0% 0.0%
flops 13 x 32 x 26 10123776000 100.0% 0.0% 0.0%
flops 160 x 160 x 154 11164876800 100.0% 0.0% 0.0%
flops 25 x 32 x 25 11232000000 100.0% 0.0% 0.0%
flops 26 x 32 x 25 11681280000 100.0% 0.0% 0.0%
flops 25 x 32 x 26 11681280000 100.0% 0.0% 0.0%
flops 13 x 26 x 96 15911460864 100.0% 0.0% 0.0%
flops 13 x 13 x 96 15911460864 100.0% 0.0% 0.0%
flops 13 x 25 x 96 17372659200 100.0% 0.0% 0.0%
flops 25 x 13 x 96 21696979200 100.0% 0.0% 0.0%
flops 26 x 25 x 96 22949222400 100.0% 0.0% 0.0%
flops 25 x 26 x 96 22949222400 100.0% 0.0% 0.0%
flops 26 x 26 x 96 23867191296 100.0% 0.0% 0.0%
flops 26 x 13 x 96 23867191296 100.0% 0.0% 0.0%
flops 25 x 25 x 96 25744320000 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 441.616699E+09 100.0% 0.0% 0.0%
flops max/rank 54.142004E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 7986584 100.0% 0.0% 0.0%
number of processed stacks 1579746 100.0% 0.0% 0.0%
average stack size 5.1 0.0 0.0
marketing flops 469.371257E+09
-------------------------------------------------------------------------------
# multiplications 7971
max memory usage/rank 243.163136E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 286956
MPI messages size (bytes):
total size 30.330087E+09
min size 0.000000E+00
max size 204.800000E+03
average size 105.695953E+03
MPI breakdown and total messages size (bytes):
size <= 128 13452 0
128 < size <= 8192 0 0
8192 < size <= 32768 3540 58084320
32768 < size <= 131072 239670 25032616128
131072 < size <= 4194304 30294 5238095328
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 96 12.
MP_Allreduce 48218 8.
MP_Alltoall 183725 58344.
MP_ISend 94944 38025.
MP_IRecv 94944 35017.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
6 collocate general REF 163627250 23.47%
6 integrate general REF 163066802 23.39%
5 collocate general REF 142375110 20.43%
5 integrate general REF 140002162 20.08%
4 collocate general REF 42582520 6.11%
4 integrate general REF 41577396 5.96%
7 integrate general REF 3799176 0.55%
0 collocate general REF 12744 0.00%
1 integrate general REF 12528 0.00%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 235
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 59378785 cutoff [a.u.] 250.00
count for grid 2: 24544487 cutoff [a.u.] 83.33
count for grid 3: 15654030 cutoff [a.u.] 27.78
count for grid 4: 5852825 cutoff [a.u.] 9.26
count for grid 5: 417424 cutoff [a.u.] 3.09
count for grid 6: 0 cutoff [a.u.] 1.03
count for grid 7: 0 cutoff [a.u.] 0.34
count for grid 8: 0 cutoff [a.u.] 0.11
count for grid 9: 0 cutoff [a.u.] 0.04
count for grid 10: 0 cutoff [a.u.] 0.01
count for grid 11: 0 cutoff [a.u.] 0.00
count for grid 12: 0 cutoff [a.u.] 0.00
count for grid 13: 0 cutoff [a.u.] 0.00
count for grid 14: 0 cutoff [a.u.] 0.00
count for grid 15: 0 cutoff [a.u.] 0.00
count for grid 16: 0 cutoff [a.u.] 0.00
total gridlevel count : 105847551
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 16
MP_Bcast 9294 477467.
MP_Allreduce 145608 1417.
MP_Sync 5186
MP_Alltoall 184427 730084.
MP_SendRecv 61760 149169.
MP_ISendRecv 1118432 3464.
MP_Wait 1409547
MP_comm_split 5170
MP_ISend 240951 106887.
MP_IRecv 240951 106886.
MP_Recv 2594 113682.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 9.0 (Development Version), the CP2K developers group (2020).
CP2K is freely available from https://www.cp2k.org/ .
Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro;
Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro;
Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea;
Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein;
Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu;
Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano;
Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico;
Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian;
Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain;
Mundy,Christopher J.; Plessl,Christian; Watkins,Matt;
VandeVondele,Joost; Krack,Matthias; Hutter,Juerg.
The Journal of Chemical Physics, 152 (19), (2020).
CP2K: An electronic structure and molecular dynamics software package -
Quickstep: Efficient and accurate electronic structure calculations.
https://doi.org/10.1063/5.0007045
Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan;
Najibi, Asim; Grimme, Stefan. , 19 (48), (2017).
A look at the density functional theory zoo with the advanced GMTKN55 database
for general main group thermochemistry, kinetics and noncovalent interactions.
https://doi.org/10.1039/C7CP04913G
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://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://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://doi.org/10.1002/wcms.1159
Grimme, S; Ehrlich, S; Goerigk, L.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
Effect of the damping function in dispersion corrected density functional theory.
https://doi.org/10.1002/jcc.21759
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JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
A consistent and accurate ab initio parametrization of density
functional dispersion correction (DFT-D) for the 94 elements H-Pu.
https://doi.org/10.1063/1.3382344
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://doi.org/10.1063/1.2770708
Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M.
PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007).
Efficient and accurate Car-Parrinello-like approach to
Born-Oppenheimer molecular dynamics.
https://doi.org/10.1103/PhysRevLett.98.066401
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://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://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://doi.org/10.1109/JPROC.2004.840301
Kolafa, J.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
https://doi.org/10.1002/jcc.10385
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
https://doi.org/10.1063/1.1543154
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://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://doi.org/10.1080/002689797170220
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
https://doi.org/10.1103/PhysRevLett.77.3865
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
https://doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.01 0.01 27076.81 27076.81
cp_geo_opt 1 2.0 0.00 0.00 27075.31 27075.32
geoopt_bfgs 1 3.0 0.01 0.01 27075.31 27075.32
cp_eval_at 59 4.0 0.01 0.01 27071.64 27071.65
qs_forces 58 5.0 0.02 0.02 26840.93 26840.93
qs_energies 59 6.0 0.00 0.00 26355.78 26355.80
scf_env_do_scf 59 7.0 0.00 0.01 25904.67 25905.89
scf_env_do_scf_inner_loop 2438 8.0 0.10 0.24 25904.67 25905.88
rebuild_ks_matrix 2496 9.9 0.01 0.01 13908.41 13908.42
qs_ks_build_kohn_sham_matrix 2496 10.9 0.25 0.28 13908.40 13908.41
sum_up_and_integrate 2496 11.9 1.42 1.55 13513.13 13513.16
integrate_v_rspace 4992 12.9 0.18 0.20 13511.70 13511.81
qs_ks_update_qs_env 2438 9.0 0.02 0.02 13430.28 13430.30
grid_integrate_task_list 4992 13.9 13308.54 13402.94 13308.54 13402.94
qs_rho_update_rho 2497 9.0 0.01 0.01 12293.27 12293.57
calculate_rho_elec 4994 10.0 2.04 2.29 12293.26 12293.56
grid_collocate_task_list 4994 11.0 12036.51 12151.03 12036.51 12151.03
-------------------------------------------------------------------------------
The number of warnings for this run is : 123
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2022-02-14 21:34:12.320
***** ** *** *** ** PROGRAM RAN ON cpn-p28-36.compute.cbls.ccr.bu
** **** ****** PROGRAM RAN BY qingxinz
***** ** ** ** ** PROGRAM PROCESS ID 3778
**** ** ******* ** PROGRAM STOPPED IN /projects/academic/mdupuis2/qingxin/T
utorials_CP2K/3_geometry_optimization
/1_DFTB
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